Summary

IMPPAT Phytochemical identifier: IMPHY001805

Phytochemical name: Actaealactone

Synonymous chemical names:
actaealactone

External chemical identifiers:
CID:11537736, ChEMBL:CHEMBL479497, FDASRS:0N59H42ANL

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Chemical structure information

SMILES:
Oc1ccc(cc1O)/C=C1/C(=O)OCC1(O)C(=O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C18H14O8/c19-12-3-1-9(6-14(12)21)5-11-17(24)26-8-18(11,25)16(23)10-2-4-13(20)15(22)7-10/h1-7,19-22,25H,8H2/b11-5-

InChIKey:
DTECHVPDGIFJTE-WZUFQYTHSA-N

DeepSMILES:
Occcccc6O)))/C=C/C=O)OCC/5O)C=O)cccccc6)O))O

Functional groups:
CO, c/C=C1CCOC1=O, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(C(=O)c2ccccc2)C1=Cc1ccccc1

Scaffold Graph/Node level:
OC1OCC(C(O)C2CCCCC2)C1CC1CCCCC1

Scaffold Graph level:
CC1CCC(C(C)C2CCCCC2)C1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.093

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Chemical structure download