Summary

IMPPAT Phytochemical identifier: IMPHY002134

Phytochemical name: Vaginidin

Synonymous chemical names:
vaginidin

External chemical identifiers:
CID:12299857, ZINC:ZINC000014826979

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Chemical structure information

SMILES:
CC(CC(=O)O[C@@H]1c2c(O[C@@H]1C(O)(C)C)ccc1c2oc(=O)cc1)C

InChI:
InChI=1S/C19H22O6/c1-10(2)9-14(21)25-17-15-12(23-18(17)19(3,4)22)7-5-11-6-8-13(20)24-16(11)15/h5-8,10,17-18,22H,9H2,1-4H3/t17-,18+/m1/s1

InChIKey:
VKTNFVWVAQYYBV-MSOLQXFVSA-N

DeepSMILES:
CCCC=O)O[C@@H]ccO[C@@H]5CO)C)C))))cccc6oc=O)cc6))))))))))))))C

Functional groups:
CC(=O)OC, CO, c=O, cOC, coc

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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: 1.976

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Chemical structure download