Summary

IMPPAT Phytochemical identifier: IMPHY008342

Phytochemical name: Jolkinolide A

Synonymous chemical names:
jolkinolide a

External chemical identifiers:
CID:161953, ChEMBL:CHEMBL1982058, ChEBI:69825, ZINC:ZINC000005766691, MolPort-039-338-482

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Chemical structure information

SMILES:
O=C1OC2=C[C@@H]3[C@]4([C@@H](C2=C1C)O4)CC[C@H]1[C@@]3(C)CCCC1(C)C

InChI:
InChI=1S/C20H26O3/c1-11-15-12(22-17(11)21)10-14-19(4)8-5-7-18(2,3)13(19)6-9-20(14)16(15)23-20/h10,13-14,16H,5-9H2,1-4H3/t13-,14+,16-,19-,20+/m1/s1

InChIKey:
OYXDHOVYZKWSRM-PHJMNMFVSA-N

DeepSMILES:
O=COC=C[C@@H][C@][C@@H]C6=C9C)))O3))CC[C@H][C@@]6C)CCCC6C)C

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

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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: 3.275

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Chemical structure download