Summary

IMPPAT Phytochemical identifier: IMPHY005266

Phytochemical name: Leptinidine

Synonymous chemical names:
leptinidine

External chemical identifiers:
CID:185580, ZINC:ZINC000081162481

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Chemical structure information

SMILES:
C[C@H]1C[C@H](O)[C@H]2N(C1)[C@H]1C[C@@H]3[C@]([C@H]1[C@@H]2C)(C)CC[C@H]1[C@H]3CC=C2[C@]1(C)CC[C@@H](C2)O

InChI:
InChI=1S/C27H43NO2/c1-15-11-23(30)25-16(2)24-22(28(25)14-15)13-21-19-6-5-17-12-18(29)7-9-26(17,3)20(19)8-10-27(21,24)4/h5,15-16,18-25,29-30H,6-14H2,1-4H3/t15-,16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

InChIKey:
RFIYLZGMGGONQR-QFJXAUAASA-N

DeepSMILES:
C[C@H]C[C@H]O)[C@H]NC6)[C@H]C[C@@H][C@][C@H]5[C@@H]8C)))C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O

Functional groups:
CC=C(C)C, CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21

Scaffold Graph level:
C1CCC2C(C1)CC1C2CC2C3CCC4CCCCC4C3CCC12

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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: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.429

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Chemical structure download