Summary

IMPPAT Phytochemical identifier: IMPHY003376

Phytochemical name: Diosbulbin F

Synonymous chemical names:
diosbulbin f, diosbulbin-f

External chemical identifiers:
CID:181851, ChEBI:175834, ZINC:ZINC000006032353

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Chemical structure information

SMILES:
COC(=O)[C@@H]1C[C@H](O)C[C@@H]2[C@@H]1C(=O)C[C@H]1[C@@]2(C)C[C@H](OC1=O)c1ccoc1

InChI:
InChI=1S/C20H24O7/c1-20-8-16(10-3-4-26-9-10)27-19(24)14(20)7-15(22)17-12(18(23)25-2)5-11(21)6-13(17)20/h3-4,9,11-14,16-17,21H,5-8H2,1-2H3/t11-,12+,13+,14+,16-,17+,20-/m0/s1

InChIKey:
LPHWMSVPEOJPHG-WEFWDAIHSA-N

DeepSMILES:
COC=O)[C@@H]C[C@H]O)C[C@@H][C@@H]6C=O)C[C@H][C@@]6C)C[C@H]OC6=O)))cccoc5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(=O)OC(c3ccoc3)CC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C(O)OC(C3CCOC3)CC2C2CCCCC12

Scaffold Graph level:
CC1CC2C(C)CC(C3CCCC3)CC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.822

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Chemical structure download