Summary

IMPPAT Phytochemical identifier: IMPHY006611

Phytochemical name: Inophylloidic acid

Synonymous chemical names:
inophylloidic, inophylloidic acid

External chemical identifiers:
CID:71436710

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Chemical structure information

SMILES:
CCCC(C1=C(O)C(C(=O)C2=C1OC(C)C(C2=O)C)(CC=C(C)C)CC1CC(C1(C)C)C(=C)C)CC(=O)O

InChI:
InChI=1S/C32H46O6/c1-10-11-21(14-24(33)34)25-28-26(27(35)19(6)20(7)38-28)30(37)32(29(25)36,13-12-17(2)3)16-22-15-23(18(4)5)31(22,8)9/h12,19-23,36H,4,10-11,13-16H2,1-3,5-9H3,(H,33,34)

InChIKey:
WBNWUENFSUKWIT-UHFFFAOYSA-N

DeepSMILES:
CCCCC=CO)CC=O)C=C6OCC)CC6=O))C)))))))CC=CC)C))))CCCCC4C)C))C=C)C)))))))))CC=O)O

Functional groups:
C=C(C)C, CC(=O)O, CC1=C(O)CC(=O)C2=C1OCCC2=O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOC2=C1C(=O)C(CC1CCC1)C=C2

Scaffold Graph/Node level:
OC1CCOC2CCC(CC3CCC3)C(O)C12

Scaffold Graph level:
CC1CCCC2CCC(CC3CCC3)C(C)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Polyprenylated cyclic polyketides (Hop meroterpenoids)

NP-Likeness score: 2.386

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Chemical structure download