Summary

IMPPAT Phytochemical identifier: IMPHY011105

Phytochemical name: Sibiricol

Synonymous chemical names:
sibiricol

External chemical identifiers:
CID:13917413

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1CC=C(C)C)oc(=O)cc2

InChI:
InChI=1S/C15H16O4/c1-9(2)4-5-11-13(18-3)8-12(16)10-6-7-14(17)19-15(10)11/h4,6-8,16H,5H2,1-3H3

InChIKey:
MKGYIKJRURRPKS-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6CC=CC)C)))))oc=O)cc6

Functional groups:
CC=C(C)C, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.844

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Chemical structure download