Summary

IMPPAT Phytochemical identifier: IMPHY002661

Phytochemical name: (10S)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol

Synonymous chemical names:
protosappanin b

External chemical identifiers:
CID:13846690, ZINC:ZINC000014681317, MolPort-039-052-336

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Chemical structure information

SMILES:
OC[C@]1(O)COc2cc(O)ccc2-c2c(C1)cc(O)c(c2)O

InChI:
InChI=1S/C16H16O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,17-21H,6-8H2/t16-/m0/s1

InChIKey:
QRTYTQTVJQUCEP-INIZCTEOSA-N

DeepSMILES:
OC[C@]O)COcccO)ccc6-ccC%12)ccO)cc6)O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCOc1ccccc1-2

Scaffold Graph/Node level:
C1CCC2C(C1)CCCOC1CCCCC12

Scaffold Graph level:
C1CCC2CCCCC2C2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP-Likeness score: 1.822

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Chemical structure download