visnadine (CED0022475)

Record Information

Version

1.0

Creation Date

2016-06-03 12:57:40 UTC

Update Date

2026-08-21 19:06:25 UTC

Accession Number

CHEM045230

Identification

Common Name

visnadine

Class

Small Molecule

Description

Visnadine is an organic compound with the chemical formula C21H24O7 and an average molecular weight of 388.42 g/mol. It is classified as a member of the phenylpropanoids and polyketides superclass. Specifically, visnadine belongs to the pyranocoumarins, a subclass of coumarins and derivatives within the organic compounds. In industrial applications, this compound is used as a conditioner and softener. It has been identified in two recorded sources: electrical and electronic equipment, specifically video games, and building and construction materials, specifically ceilings.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Visnadin	MeSH
Visnagan	MeSH
Carduben	MeSH
Visnadine	KEGG
(9R,10R)-10-(Acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-H]chromen-9-yl (2R)-2-methylbutanoic acid	Generator

Chemical Formula

C₂₁H₂₄O₇

Average Molecular Mass

388.416 g/mol

Monoisotopic Mass

388.152 g/mol

CAS Registry Number

477-32-7

IUPAC Name

(9R,10R)-10-(acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl (2R)-2-methylbutanoate

Traditional Name

(9R,10R)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-9-yl (2R)-2-methylbutanoate

SMILES

[H][C@@](C)(CC)C(=O)O[C@]1([H])[C@]([H])(OC(C)=O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1

InChI Identifier

InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1

InChI Key

GVBNSPFBYXGREE-CXWAGAITSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Angular pyranocoumarins

Alternative Parents

Substituents

Angular pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Fatty acid ester
Pyranone
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Ether
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

coumarins (CHEBI:10001 )
coumarins (C09316 )

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

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	3.59	ALOGPS
logP	3.38	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.65 m³·mol⁻¹	ChemAxon
Polarizability	39.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-2029000000-98341d5c3aa709d5d190	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9256000000-ddd0317067ce3bdfa34d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4v-9220000000-493def8c2127e50f78d5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000j-2009000000-e1933089733fce769db5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pbm-7459000000-e1bb3ba3736f00ab6fda	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9320000000-253e604cd36897340ad6	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1013.0	Log mg/kg	[570:1800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
601	Lawn Mowers	Agriculture & land management	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	296.606
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	307.972
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	494.576
Click to view 3D structure	Carbonic anhydrase 13	Q8N1Q1	Humans	Predicted (SEA)	108.911
Click to view 3D structure	Zn finger protein	Q43570	Nicotiana tabacum	Predicted (SEA)	3.97031
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	860.0
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	450.981
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	182.946
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	157.723
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	363.867
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	1120.02
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	504.541
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	791.96
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	478.695
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	2177.21
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	2715.77
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	1559.79
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	6200.92
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	2647.03
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	3208.01
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	1037.57
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	4381.28
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	3696.83
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	2828.03
Click to view 3D structure	Enoyl-(Acyl-carrier-protein) reductase II	Q8E1K8	Streptococcus agalactiae serotype V (strain ATCC BAA-611 / 2603 V/R)	Predicted (SEA)	132.577