Summary

IMPPAT Phytochemical identifier: IMPHY006443

Phytochemical name: alpha-Obscurine

Synonymous chemical names:
alpha-obscurine

External chemical identifiers:
CID:5462446, ChEBI:10322, ZINC:ZINC000004098400

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Chemical structure information

SMILES:
C[C@@H]1C[C@H]2CC3=C([C@@]4(C1)[C@@H]2CCCN4C)CCC(=O)N3

InChI:
InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1

InChIKey:
HXJHQEWSHQXRPH-IPJQOSJUSA-N

DeepSMILES:
C[C@@H]C[C@H]CC=C[C@@]C8)[C@@H]6CCCN6C)))))))CCC=O)N6

Functional groups:
CC1=C(C)CCC(=O)N1, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2=C(CC3CCCC24NCCCC34)N1

Scaffold Graph/Node level:
OC1CCC2C(CC3CCCC24NCCCC34)N1

Scaffold Graph level:
CC1CCC2C(C1)CC1CCCC23CCCCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 1.603

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Chemical structure download