Summary

IMPPAT Phytochemical identifier: IMPHY010380

Phytochemical name: 4-O-Methylepisappanol

Synonymous chemical names:
4-o-methyl-episappanol

External chemical identifiers:
CID:13888974, SureChEMBL:SCHEMBL13982627, MolPort-044-754-167

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Chemical structure information

SMILES:
CO[C@@H]1c2ccc(cc2OC[C@]1(O)Cc1ccc(c(c1)O)O)O

InChI:
InChI=1S/C17H18O6/c1-22-16-12-4-3-11(18)7-15(12)23-9-17(16,21)8-10-2-5-13(19)14(20)6-10/h2-7,16,18-21H,8-9H2,1H3/t16-,17-/m1/s1

InChIKey:
HHDPKXQKOWHDNA-IAGOWNOFSA-N

DeepSMILES:
CO[C@@H]cccccc6OC[C@]%10O)Ccccccc6)O))O)))))))))))O

Functional groups:
CO, COC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2COc3ccccc3C2)cc1

Scaffold Graph/Node level:
C1CCC(CC2COC3CCCCC3C2)CC1

Scaffold Graph level:
C1CCC(CC2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Homoisoflavonoids

ClassyFire Subclass: Homoisoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavandiols (Leucoanthocyanidins)

NP-Likeness score: 2.045

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Chemical structure download