Summary

IMPPAT Phytochemical identifier: IMPHY008964

Phytochemical name: Daturilinol

Synonymous chemical names:
daturilinol

Chemical structure information

SMILES:
OCC1C(=O)O[C@H]2C[C@]1(C)OCC2C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)C(=O)C=CC2

InChI:
InChI=1S/C28H38O5/c1-26-12-11-21-17(8-7-16-5-4-6-24(30)28(16,21)3)19(26)9-10-20(26)18-15-32-27(2)13-23(18)33-25(31)22(27)14-29/h4,6-7,17-23,29H,5,8-15H2,1-3H3/t17?,18?,19?,20?,21?,22?,23-,26-,27-,28-/m0/s1

InChIKey:
VSAQSLOWFUCUJI-PCFFNNTQSA-N

DeepSMILES:
OCCC=O)O[C@H]C[C@]6C)OCC6CCCC[C@]5C)CCCC6CC=C[C@]6C)C=O)C=CC6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(O1)C(C1CCC3C4CC=C5CC=CC(=O)C5C4CCC13)CO2

Scaffold Graph/Node level:
OC1CC2CC(O1)C(C1CCC3C1CCC1C3CCC3CCCC(O)C31)CO2

Scaffold Graph level:
CC1CC2CCC(C3CCC4C3CCC3C4CCC4CCCC(C)C43)C(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.138

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Chemical structure download