Summary

IMPPAT Phytochemical identifier: IMPHY004251

Phytochemical name: Epigalantamine

Synonymous chemical names:
epigalanthamine

External chemical identifiers:
CID:676392, ChEMBL:CHEMBL1565544, ZINC:ZINC000000039435, FDASRS:P5ATS8V989, SureChEMBL:SCHEMBL5359499

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Chemical structure information

SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@H](C1)O

InChI:
InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m1/s1

InChIKey:
ASUTZQLVASHGKV-IFIJOSMWSA-N

DeepSMILES:
COcccccc6O[C@@H][C@@]5CCNC%10)C))))C=C[C@H]C6)O

Functional groups:
CC=CC, CN(C)C, CO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCNCc4cccc(c42)OC3CC1

Scaffold Graph/Node level:
C1CC2CNCCC34CCCCC3OC(C1)C24

Scaffold Graph level:
C1CCC23CCCCC2CC2CCCC(C1)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Galanthamine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 2.115

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Chemical structure download