Summary

IMPPAT Phytochemical identifier: IMPHY002462

Phytochemical name: Leroyine

Synonymous chemical names:
leroyine

External chemical identifiers:
CID:101631697

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Chemical structure information

SMILES:
CO[C@@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)C[C@@H]1[C@@](CN4CC)(C)CC[C@@H]3O)O

InChI:
InChI=1S/C22H35NO5/c1-4-23-10-19(2)6-5-15(24)22-12-7-11-13(28-3)8-20(26,16(12)17(11)25)21(27,18(22)23)9-14(19)22/h11-18,24-27H,4-10H2,1-3H3/t11-,12-,13-,14-,15+,16-,17+,18-,19+,20-,21-,22-/m1/s1

InChIKey:
XBAVRWWMTJPXJW-RICCOQTBSA-N

DeepSMILES:
CO[C@@H]C[C@@]O)[C@H][C@H][C@@H]6C[C@H]5[C@@][C@H][C@]9O)C[C@@H]5[C@@]CN7CC))))C)CC[C@@H]9O)))))))))))))O

Functional groups:
CN(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph/Node level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph level:
C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.335

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Chemical structure download