Summary

IMPPAT Phytochemical identifier: IMPHY014686

Phytochemical name: Buphanisine

Synonymous chemical names:
(-)-buphanisine

External chemical identifiers:
CID:12302149, ChEMBL:CHEMBL512945, ZINC:ZINC000001584276

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Chemical structure information

SMILES:
CO[C@H]1C=C[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1

InChI:
InChI=1S/C17H19NO3/c1-19-12-2-3-17-4-5-18(16(17)7-12)9-11-6-14-15(8-13(11)17)21-10-20-14/h2-3,6,8,12,16H,4-5,7,9-10H2,1H3/t12-,16+,17+/m0/s1

InChIKey:
HATSAIPBKRRCME-JCURWCKSSA-N

DeepSMILES:
CO[C@H]C=C[C@@][C@@H]C6)NCC5))Ccc6ccOCOc5c9

Functional groups:
CC=CC, CN(C)C, COC, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1

Scaffold Graph/Node level:
C1CCC23CCN(CC4CC5OCOC5CC42)C3C1

Scaffold Graph level:
C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Crinine- and haemanthamine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids, Isoquinoline alkaloids

NP-Likeness score: 2.423

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Chemical structure download