Bafilomycin A1 (CED0002417)

Record Information

Version

1.0

Creation Date

2026-03-31 20:48:14 UTC

Update Date

2026-05-14 18:23:14 UTC

SynCED ID

CED0002417

Secondary Accession Numbers

CHEM057863

Identification

Common Name

Bafilomycin A1

Class

Small Molecule

Description

Bafilomycin A1 is an organic compound with the formula C35H58O9. Bafilomycin A1 belongs to the macrolides and analogues, a class of phenylpropanoids and polyketides within the organic compounds. With an average molecular weight of 622.84 g/mol, Bafilomycin A1 is a heavy molecule. Regarding its biological activity, it is recorded as an inhibitor of the V-type proton ATPase catalytic subunit A (ATP6V1A). This compound is found in or released from three recorded sources: food preservation within food, food processing and cookware; antibiotics within healthcare, pharmaceuticals and veterinary products; and perfumes within detergents and soaps within household cleaning and consumer products. Recorded routes of exposure for Bafilomycin A1 include inhalation and oral administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₉

Average Molecular Mass

622.840 g/mol

Monoisotopic Mass

622.408 g/mol

CAS Registry Number

88899-55-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C

InChI Identifier

InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3

InChI Key

XDHNQDDQEHDUTM-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05g0-0003089000-e528ce5de70a5fc15216	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-9371176000-1130a98ad2f9ca7064ac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4s-9004112000-710d37f16b15616ce0f7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0000009000-346e4fa1c7512681653a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-2091128000-93fa8132f9b93967b53b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-8129103000-cf74724e8c368fa6e7cf	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3819.0 Log mg/kg [2100:6800]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Heat shock protein HSP 90-beta	P08238	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.27 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 30 E-value 32.6967
Click to view 3D structure	DNA-directed RNA polymerase subunit beta	P9WGY9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.223 Low confidence Statistical Significance 8.00e-05 Supporting Reference Compounds 2 E-value 0.622794
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase FKBP1A	P26883	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.211 Low confidence Statistical Significance 2.40e-04 Supporting Reference Compounds 2 E-value 1.86838
Click to view 3D structure	Actin, alpha skeletal muscle	P68135	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.211 Low confidence Statistical Significance 0.2368 Supporting Reference Compounds 104 E-value 1843.78
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.211 Low confidence Statistical Significance 0.0427 Supporting Reference Compounds 21 E-value 332.728
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.211 Low confidence Statistical Significance 0.1769 Supporting Reference Compounds 82 E-value 1376.84
Click to view 3D structure	Lysine-specific demethylase 4C	Q9H3R0	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.27 Low confidence Statistical Significance 0.275 Supporting Reference Compounds 72 E-value 2141.01
Click to view 3D structure	Gag-Pol polyprotein	P03359	Woolly monkey sarcoma virus	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.206 Low confidence Statistical Significance 1.20e-04 Supporting Reference Compounds 2 E-value 0.934191
Click to view 3D structure	Lysine-specific demethylase 4B	O94953	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.27 Low confidence Statistical Significance 0.0637 Supporting Reference Compounds 25 E-value 495.744
Click to view 3D structure	Serine/threonine-protein kinase mTOR	P42345	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.211 Low confidence Statistical Significance 0.6887 Supporting Reference Compounds 403 E-value 5361.48
Click to view 3D structure	DIS3-like exonuclease 2	Q8IYB7	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.195 Low confidence Statistical Significance 2.30e-04 Supporting Reference Compounds 1 E-value 1.79053
Click to view 3D structure	Receptor tyrosine-protein kinase erbB-2	P04626	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.23 Low confidence Statistical Significance 0.8551 Supporting Reference Compounds 674 E-value 6656.96
Click to view 3D structure	Tubulin--tyrosine ligase	Q8NG68	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.191 Low confidence Statistical Significance 4.90e-04 Supporting Reference Compounds 1 E-value 3.81461
Click to view 3D structure	Lysine-specific demethylase 5A	P29375	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.27 Low confidence Statistical Significance 0.2196 Supporting Reference Compounds 38 E-value 1709.34
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.211 Low confidence Statistical Significance 0.57 Supporting Reference Compounds 146 E-value 4437.41
Click to view 3D structure	DNA polymerase beta	Q8K409	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.188 Low confidence Statistical Significance 6.30e-04 Supporting Reference Compounds 1 E-value 4.9045
Click to view 3D structure	V-type proton ATPase subunit S1	Q15904	Humans	Predicted (SEA)	Prediction Confidence Score 0.764 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 2 E-value 0.0778492
Click to view 3D structure	Adenosinetriphosphatase	Q9I8A2	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.397 Applicability Domain 1.0 Statistical Significance 2.00e-05 Supporting Reference Compounds 3 E-value 0.155698
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.374 Applicability Domain 1.0 Statistical Significance 0.0094 Supporting Reference Compounds 391 E-value 73.5675
Click to view 3D structure	P2X purinoceptor 3	P56373	Humans	Predicted (SEA)	Prediction Confidence Score 0.353 Applicability Domain 1.0 Statistical Significance 0.0034 Supporting Reference Compounds 51 E-value 26.4687
Click to view 3D structure	V-type proton ATPase subunit C	Q9U5N1	Manduca sexta	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.243 Low confidence Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	ATP synthase subunit beta, mitochondrial	P00830	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.24 Low confidence Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Endoplasmin	P41148	Canis lupus familiaris	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.27 Low confidence Statistical Significance 0.0027 Supporting Reference Compounds 17 E-value 20.8636
Click to view 3D structure	Heat shock protein HSP 90-alpha	P07900	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.27 Low confidence Statistical Significance 0.0529 Supporting Reference Compounds 109 E-value 411.511