Summary

IMPPAT Phytochemical identifier: IMPHY009262

Phytochemical name: 4-Hydroxyspartein-2-one

Synonymous chemical names:
nuttalline

External chemical identifiers:
CID:442958

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Chemical structure information

SMILES:
O[C@@H]1CC(=O)N2[C@H](C1)[C@@H]1C[C@@H](C2)[C@H]2N(C1)CCCC2

InChI:
InChI=1S/C15H24N2O2/c18-12-6-14-10-5-11(9-17(14)15(19)7-12)13-3-1-2-4-16(13)8-10/h10-14,18H,1-9H2/t10-,11+,12+,13+,14-/m1/s1

InChIKey:
GIQKWLHFWBBSSV-IKOXMDCHSA-N

DeepSMILES:
O[C@@H]CC=O)N[C@H]C6)[C@@H]C[C@@H]C6)[C@H]NC6)CCCC6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2C3CC(CN12)C1CCCCN1C3

Scaffold Graph/Node level:
OC1CCCC2C3CC(CN12)C1CCCCN1C3

Scaffold Graph level:
CC1CCCC2C3CC4CCCCC4C(C3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lupin alkaloids

ClassyFire Subclass: Sparteine, lupanine, and related alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 1.274

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Chemical structure download