Summary

IMPPAT Phytochemical identifier: IMPHY009926

Phytochemical name: Cyclamigenin D

Synonymous chemical names:
pridentigenin a

External chemical identifiers:
CID:177130

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Chemical structure information

SMILES:
COC([C@@]1(C)CC[C@]23[C@@H](C1)[C@]1(CC[C@H]4[C@@]([C@@]1(CC3=O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC2)OC

InChI:
InChI=1S/C32H52O5/c1-26(2)20-9-13-29(5)21(28(20,4)12-11-23(26)33)10-14-32-22-17-27(3,25(35-7)36-8)15-16-31(22,19-37-32)24(34)18-30(29,32)6/h20-23,25,33H,9-19H2,1-8H3/t20-,21+,22+,23-,27-,28-,29+,30-,31+,32-/m0/s1

InChIKey:
VJTHGWPCJWOKLN-WIFRURKKSA-N

DeepSMILES:
COC[C@@]C)CC[C@@][C@@H]C6)[C@]CC[C@H][C@@][C@@]6CC%10=O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))OC5))))))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23

Scaffold Graph/Node level:
OC1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23

Scaffold Graph level:
CC1CC2C3CCC4CCCCC4C3CCC23CCC12CCCCC23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.687

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Chemical structure download