Summary

IMPPAT Phytochemical identifier: IMPHY014145

Phytochemical name: 17-hydroxyjolkinolide A

Synonymous chemical names:
caudicifolin

External chemical identifiers:
CID:6712606, ChEMBL:CHEMBL1988221, ChEBI:69826, ZINC:ZINC000006002353

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Chemical structure information

SMILES:
OCC1=C2C(=C[C@@H]3[C@]4([C@@H]2O4)CC[C@H]2[C@@]3(C)CCCC2(C)C)OC1=O

InChI:
InChI=1S/C20H26O4/c1-18(2)6-4-7-19(3)13(18)5-8-20-14(19)9-12-15(16(20)24-20)11(10-21)17(22)23-12/h9,13-14,16,21H,4-8,10H2,1-3H3/t13-,14+,16-,19-,20+/m1/s1

InChIKey:
DIJWCRKTZVUBDY-PHJMNMFVSA-N

DeepSMILES:
OCC=CC=C[C@@H][C@][C@@H]6O3))CC[C@H][C@@]6C)CCCC6C)C))))))))))))OC5=O

Functional groups:
CC1=C2C(=CC[C@]3(C)O[C@H]23)OC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=CC3C4CCCCC4CCC34OC24)O1

Scaffold Graph/Node level:
OC1CC2C(CC3C4CCCCC4CCC34OC24)O1

Scaffold Graph level:
CC1CC2CC3C4CCCCC4CCC34CC4C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Furanoabietane diterpenoids

NP-Likeness score: 3.405

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Chemical structure download