Summary

IMPPAT Phytochemical identifier: IMPHY009619

Phytochemical name: Heterophyllidine

Synonymous chemical names:
heterophyllidine

External chemical identifiers:
CID:132491405

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Chemical structure information

SMILES:
CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H]([C@H]([C@H]23)O)[C@@]1(O)CCC2C[C@@H]4[C@@H]1C(=O)O2)O

InChI:
InChI=1S/C21H31NO5/c1-3-22-9-19(2)6-5-12(23)21-11-8-10-4-7-20(26,13(11)18(25)27-10)14(17(21)22)15(24)16(19)21/h10-17,23-24,26H,3-9H2,1-2H3/t10?,11-,12+,13-,14+,15-,16-,17?,19+,20-,21+/m1/s1

InChIKey:
KENJGROHBQKVPH-JAPIDBQGSA-N

DeepSMILES:
CCNC[C@]C)CC[C@@H][C@][C@H]8[C@H][C@H][C@H]95)O))[C@@]O)CCCC[C@@H]9[C@@H]7C=O)O6))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6

Scaffold Graph/Node level:
OC1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6

Scaffold Graph level:
CC1CC2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolidines

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.559

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Chemical structure download