Summary

IMPPAT Phytochemical identifier: IMPHY003528

Phytochemical name: Diosbulbin E

Synonymous chemical names:
diosbulbin e, diosbulbin-e

External chemical identifiers:
CID:329253, ChEBI:175389

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Chemical structure information

SMILES:
OC1CC2C(=O)OC(CC2(C2C1C1CC(C2)OC1=O)C)c1ccoc1

InChI:
InChI=1S/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-16,20H,4-7H2,1H3

InChIKey:
OEIFXOHVCYVTGK-UHFFFAOYSA-N

DeepSMILES:
OCCCC=O)OCCC6CC%10CCCC6)OC5=O))))))))C)))cccoc5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1C1CCC3C(=O)OC(c4ccoc4)CC3C1C2

Scaffold Graph/Node level:
OC1OC2CC1C1CCC3C(O)OC(C4CCOC4)CC3C1C2

Scaffold Graph level:
CC1CC2CC1C1CCC3C(C)CC(C4CCCC4)CC3C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.16

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Chemical structure download