(2r,3r,10r,11r,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol (CED0306166)

Record Information

Version

1.0

Creation Date

2026-09-01 00:57:57 UTC

Update Date

2026-09-01 00:57:57 UTC

SynCED ID

CED0306166

Secondary Accession Numbers

CHEM351809

Identification

Common Name

(2r,3r,10r,11r,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol

Class

Small Molecule

Description

(2r,3r,10r,11r,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol is a compound with the formula C42H30O9. With an average molecular weight of 678.70 g/mol, (2r,3r,10r,11r,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₂H₃₀O₉

Average Molecular Mass

Not Available

Monoisotopic Mass

678.189 g/mol

CAS Registry Number

62218-13-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O

InChI Identifier

InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1

InChI Key

KUTVNHOAKHJJFL-ZSIJVUTGSA-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	splash10-004i-0000019000-06ff19ef8698b0354373	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0100039000-42ec1647e9c28773aa5a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f8a-0100921000-245e3582c000da16435e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000009000-2d1d03fa3801b124ecfc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000009000-bb25327bb2ac7d11f8ac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9110154000-c9e314de03b89bae8ef5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000009000-e70c3343b59125b55f70	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000029000-45bad7e9319d0449c119	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05ei-1000079000-7832fc8502ec2f2dbc7d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000009000-f9d6e4ff2e575489a87c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000019000-5fee1b47438034491a70	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0q4v-9300077000-3c34adffb435854337eb	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3932.0 Log mg/kg [2200:7000]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	Not Available
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	Not Available
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	Not Available
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	Not Available

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	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.489 Statistical Significance 0.0027 Supporting Reference Compounds 136 E-value 20.8636
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.489 Statistical Significance 0.0057 Supporting Reference Compounds 201 E-value 44.4519
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.37 Statistical Significance 0.0231 Supporting Reference Compounds 472 E-value 180.065
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.37 Statistical Significance 0.0162 Supporting Reference Compounds 332 E-value 125.882
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.37 Statistical Significance 0.0114 Supporting Reference Compounds 242 E-value 88.9817
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.37 Statistical Significance 0.0203 Supporting Reference Compounds 407 E-value 157.878
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.37 Statistical Significance 0.0082 Supporting Reference Compounds 193 E-value 63.8364
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.37 Statistical Significance 0.0056 Supporting Reference Compounds 127 E-value 43.4399
Click to view 3D structure	Alpha-synuclein	P37840	Humans	Predicted (SEA)	Prediction Confidence Score 0.311 Applicability Domain 0.362 Statistical Significance 9.00e-04 Supporting Reference Compounds 38 E-value 7.00643
Click to view 3D structure	Pyruvate kinase PKM	P14618	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.362 Statistical Significance 0.0014 Supporting Reference Compounds 29 E-value 10.8989
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.37 Statistical Significance 0.1155 Supporting Reference Compounds 1274 E-value 899.314
Click to view 3D structure	Beta-secretase 1	P56817	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.362 Statistical Significance 0.0166 Supporting Reference Compounds 163 E-value 129.619
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.489 Statistical Significance 0.0327 Supporting Reference Compounds 315 E-value 254.256
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.489 Statistical Significance 0.0196 Supporting Reference Compounds 241 E-value 152.662
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.37 Statistical Significance 0.0076 Supporting Reference Compounds 88 E-value 59.2433
Click to view 3D structure	Tyrosinase	O42713	Agaricus bisporus	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.354 Statistical Significance 0.0021 Supporting Reference Compounds 39 E-value 16.4262
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.489 Statistical Significance 0.0315 Supporting Reference Compounds 206 E-value 244.992
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.362 Statistical Significance 0.0146 Supporting Reference Compounds 109 E-value 113.66
Click to view 3D structure	Enoyl-acyl-carrier protein reductase	Q965D5	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.319 Statistical Significance 0.0013 Supporting Reference Compounds 18 E-value 10.5096
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.356 Statistical Significance 0.0175 Supporting Reference Compounds 174 E-value 136.625
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.362 Statistical Significance 0.0126 Supporting Reference Compounds 106 E-value 98.3236
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	P11412	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.288 Low confidence Statistical Significance 1.90e-04 Supporting Reference Compounds 4 E-value 1.47914
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.362 Statistical Significance 0.0101 Supporting Reference Compounds 64 E-value 78.8613
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.288 Low confidence Statistical Significance 0.1817 Supporting Reference Compounds 906 E-value 1414.6
Click to view 3D structure	DNA repair protein RAD52 homolog	P43351	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.362 Statistical Significance 2.30e-04 Supporting Reference Compounds 17 E-value 1.79053