Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010622

Phytochemical name: Vaginidiol

Synonymous chemical names:
Vaginidiol, vaginidiol

External chemical identifiers:
CID:CID_11817856

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c1c(cc2)O[C@@H]([C@@H]1O)C(O)(C)C

InChI:
InChI=1S/C14H14O5/c1-14(2,17)13-11(16)10-8(18-13)5-3-7-4-6-9(15)19-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m1/s1

InChIKey:
DQISGWRLCDLKJI-YPMHNXCESA-N

DeepSMILES:
O=ccccco6)cccc6))O[C@@H][C@@H]5O))CO)C)C

Functional groups:
c=O, coc, cOC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 2.238

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Chemical structure download