Summary

IMPPAT Phytochemical identifier: IMPHY007660

Phytochemical name: (1S,9S,10R,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one

Synonymous chemical names:
baptifoline

External chemical identifiers:
CID:131676079

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Chemical structure information

SMILES:
O[C@H]1CCN2[C@H](C1)[C@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2

InChI:
InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12-,14+/m0/s1

InChIKey:
AOOCSKCGZYCEJX-ZJQBRPOHSA-N

DeepSMILES:
O[C@H]CCN[C@H]C6)[C@H]C[C@@H]C6)cnC6)c=O)ccc6

Functional groups:
CN(C)C, CO, c=O, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2n1CC1CC2CN2CCCCC12

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: Anagyrine-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids, Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids, Quinolizidine alkaloids

NP-Likeness score: 0.865

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Chemical structure download