Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012445

Phytochemical name: Trifoliol

Synonymous chemical names:
trifoliol

External chemical identifiers:
CID:CID_5487671, ChEBI:CHEBI:174836, ZINC:ZINC000002392256, FDASRS:9SP6AE750W

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc1c2c(=O)oc2c1ccc(c2)O

InChI:
InChI=1S/C16H10O6/c1-20-8-5-10(18)13-12(6-8)21-15-9-3-2-7(17)4-11(9)22-16(19)14(13)15/h2-6,17-18H,1H3

InChIKey:
YFVNQUXNYCREJW-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occ5c=O)occ6cccc6)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3ccccc3c12

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Coumestans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumestan

NP-Likeness score: 1.087

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Chemical structure download