Summary

IMPPAT Phytochemical identifier: IMPHY010547

Phytochemical name: Actinidiolide, dihydro-

Synonymous chemical names:
4,4,7a-trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4h)-one, dihydroactinidiolide

External chemical identifiers:
CID:6432173, ChEMBL:CHEMBL2271637, ZINC:ZINC000002018181, FDASRS:O3M4862R3R, SureChEMBL:SCHEMBL2186328, MolPort-019-992-901

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Chemical structure information

SMILES:
O=C1C=C2[C@@](O1)(C)CCCC2(C)C

InChI:
InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1

InChIKey:
IMKHDCBNRDRUEB-LLVKDONJSA-N

DeepSMILES:
O=CC=C[C@@]O5)C)CCCC6C)C

Functional groups:
CC1=CC(=O)OC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCCCC2O1

Scaffold Graph/Node level:
OC1CC2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.615

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Chemical structure download