Summary

IMPPAT Phytochemical identifier: IMPHY002662

Phytochemical name: Protosappanin C

Synonymous chemical names:
protosappanin c

External chemical identifiers:
CID:13846692, ZINC:ZINC000014681323

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Chemical structure information

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

InChI:
InChI=1S/C16H14O6/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/h1-5,7,18-21H,6,8H2/t16-/m0/s1

InChIKey:
QNHPMVBTMIUVRU-INIZCTEOSA-N

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

Functional groups:
CC=O, 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 Classifier Class: Isoflavanones

NP-Likeness score: 1.895

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Chemical structure download