Summary

IMPPAT Phytochemical identifier: IMPHY005040

Phytochemical name: Nahagenin

Synonymous chemical names:
nahagenin

External chemical identifiers:
CID:52952432

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Chemical structure information

SMILES:
OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]13[C@H]2[C@H](C)[C@](CC1)(OC3=O)C)C)C

InChI:
InChI=1S/C30H48O4/c1-18-23-19-7-8-21-25(2)11-10-22(32)26(3,17-31)20(25)9-12-28(21,5)27(19,4)13-15-30(23)16-14-29(18,6)34-24(30)33/h18-23,31-32H,7-17H2,1-6H3/t18-,19+,20+,21+,22-,23-,25-,26-,27+,28+,29-,30+/m0/s1

InChIKey:
FZCYLMSZZKTPOH-JOBMCSGYSA-N

DeepSMILES:
OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@H]6[C@H]C)[C@]CC6))OC6=O)))C))))))))))))C)))))C

Functional groups:
CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2

Scaffold Graph/Node level:
OC1OC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2

Scaffold Graph level:
CC1CC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2

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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, Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.951

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Chemical structure download