Summary

IMPPAT Phytochemical identifier: IMPHY002780

Phytochemical name: butyl (2S,4aS,6aS,7R,9R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-1,2,4a,5,6a,7,8,9,10,10a-decahydrobenzo[f]isochromene-7-carboxylate

Synonymous chemical names:
diosbulbin h, diosbulbin-h

External chemical identifiers:
CID:101316925, ZINC:ZINC000100780955

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Chemical structure information

SMILES:
CCCCOC(=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/C23H30O7/c1-3-4-6-29-21(26)15-8-14(24)9-16-20(15)18(25)10-17-22(27)30-19(11-23(16,17)2)13-5-7-28-12-13/h5,7,12,14-17,19-20,24H,3-4,6,8-11H2,1-2H3/t14-,15+,16+,17+,19-,20+,23-/m0/s1

InChIKey:
KMLQBHMEPVHNNG-YUOXRXGSSA-N

DeepSMILES:
CCCCOC=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-Likeness score: 2.415

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Chemical structure download