Summary

IMPPAT Phytochemical identifier: IMPHY009176

Phytochemical name: Sepiol

Synonymous chemical names:
sepiol

External chemical identifiers:
CID:44257524

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Chemical structure information

SMILES:
COc1ccc(c(c1O)O)C1=Cc2c(OC1)cc(cc2)O

InChI:
InChI=1S/C16H14O5/c1-20-13-5-4-12(15(18)16(13)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-7,17-19H,8H2,1H3

InChIKey:
XUHWJLMOAFPKEV-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))O))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: 1.506

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Chemical structure download