Summary

IMPPAT Phytochemical identifier: IMPHY013401

Phytochemical name: 2'-O-Methylsepiol

Synonymous chemical names:
2'-o-methylsepiol

External chemical identifiers:
CID:44257526, ZINC:ZINC000014758917

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Chemical structure information

SMILES:
COc1c(ccc(c1O)OC)C1=Cc2c(OC1)cc(cc2)O

InChI:
InChI=1S/C17H16O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3

InChIKey:
PYXRJDSEUPSUBK-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))OC)))))C=CccOC6))cccc6))O

Functional groups:
cC=C(c)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(c2ccccc2)COc2ccccc21

Scaffold Graph/Node level:
C1CCC(C2COC3CCCCC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP-Likeness score: 1.541

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Chemical structure download