Summary

IMPPAT Phytochemical identifier: IMPHY008460

Phytochemical name: Jolkinolide B

Synonymous chemical names:
jolkinolide b

External chemical identifiers:
CID:161954, ChEMBL:CHEMBL404387, ChEBI:69827, ZINC:ZINC000005766692, MolPort-039-052-382

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Chemical structure information

SMILES:
O=C1O[C@@]23C(=C1C)[C@H]1O[C@]41[C@@H]([C@H]3O2)[C@]1(C)CCCC([C@H]1CC4)(C)C

InChI:
InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1

InChIKey:
SOVOCMGDFRGRKF-MCDHERAVSA-N

DeepSMILES:
O=CO[C@]C=C5C))[C@H]O[C@@]3[C@@H][C@H]7O8))[C@]C)CCCC[C@H]6CC%10)))C)C

Functional groups:
CC1=C2[C@H]3O[C@@]3(C)C[C@H]3O[C@@]23OC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3OC34CCC3CCCCC3C4C3OC23O1

Scaffold Graph/Node level:
OC1CC2C3OC34CCC3CCCCC3C4C3OC23O1

Scaffold Graph level:
CC1CC2C3CC34CCC3CCCCC3C4C3CC23C1

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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: Secoabietane diterpenoids

NP-Likeness score: 3.472

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Chemical structure download