Summary

IMPPAT Phytochemical identifier: IMPHY003575

Phytochemical name: Sappanol

Synonymous chemical names:
sappanol

External chemical identifiers:
CID:13846649, ChEMBL:CHEMBL477779, ZINC:ZINC000013481874, SureChEMBL:SCHEMBL166681, MolPort-000-881-238

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Chemical structure information

SMILES:
Oc1ccc2c(c1)OC[C@]([C@H]2O)(O)Cc1ccc(c(c1)O)O

InChI:
InChI=1S/C16H16O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,15,17-21H,7-8H2/t15-,16+/m0/s1

InChIKey:
MPGFEHZDABUJFR-JKSUJKDBSA-N

DeepSMILES:
Occcccc6)OC[C@][C@H]6O))O)Ccccccc6)O))O

Functional groups:
CO, 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: 2.041

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Chemical structure download