Summary

IMPPAT Phytochemical identifier: IMPHY004277

Phytochemical name: Daturametelin D

Synonymous chemical names:
(17r,20r,22r,25r)- 21, 24r- epoxy 27- methoxy-1-oxowitha- 2,5-dienolide, daturametelin d

External chemical identifiers:
CID:101588714

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Chemical structure information

SMILES:
COCC1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2

InChI:
InChI=1S/C29H40O5/c1-27-13-12-22-18(9-8-17-6-5-7-25(30)29(17,22)3)20(27)10-11-21(27)19-15-33-28(2)14-24(19)34-26(31)23(28)16-32-4/h5,7-8,18-24H,6,9-16H2,1-4H3/t18-,19-,20-,21+,22-,23?,24+,27-,28+,29-/m0/s1

InChIKey:
QSAFWOIVMCIKKR-MZLZUQKWSA-N

DeepSMILES:
COCCC=O)O[C@@H]C[C@@]6C)OC[C@H]6[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6

Functional groups:
CC(=O)OC, CC=C(C)C, CC=CC(C)=O, 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: 2.978

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Chemical structure download