Summary

IMPPAT Phytochemical identifier: IMPHY011246

Phytochemical name: Diosbulbin-b

Synonymous chemical names:
diosbulbin b, diosbulbin-b

External chemical identifiers:
CID:9974762, ChEBI:175358, ZINC:ZINC000006032343, MolPort-035-705-826

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Chemical structure information

SMILES:
O=C1O[C@H]2C[C@@H]1[C@H]1[C@H]3OC(=O)[C@]4(C3)[C@@]([C@@H]1C2)(C)C[C@@H](O4)c1cocc1

InChI:
InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10-,11+,12+,13+,14-,15+,18-,19+/m0/s1

InChIKey:
QEANLIISUSNNDX-YHPVUIEZSA-N

DeepSMILES:
O=CO[C@H]C[C@@H]5[C@H][C@H]OC=O)[C@]C5)[C@@][C@@H]7C%11))C)C[C@@H]O5)ccocc5

Functional groups:
COC, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1C1C3CC4(OC(c5ccoc5)CC4C1C2)C(=O)O3

Scaffold Graph/Node level:
OC1OC2CC1C1C3CC4(OC(C5CCOC5)CC4C1C2)C(O)O3

Scaffold Graph level:
CC1CC2CC1C1C3CC(C)C4(CC(C5CCCC5)CC4C1C2)C3

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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: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.145

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Chemical structure download