Summary

IMPPAT Phytochemical identifier: IMPHY010950

Phytochemical name: Scholaricine

Synonymous chemical names:
scholaricine

External chemical identifiers:
CID:50900051, ChEMBL:CHEMBL1651108, ChEBI:70516, ZINC:ZINC000066100114, MolPort-035-705-634

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1[C@@H](CN2CC4)[C@@H](O)C)cccc3O

InChI:
InChI=1S/C20H24N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11-,12-,15-,20+/m0/s1

InChIKey:
GNCUCBQZLQLSOF-IGWMUPSQSA-N

DeepSMILES:
COC=O)C=CNcc[C@]5[C@@H]C[C@H]9[C@@H]CN6CC9))))[C@@H]O)C)))))))cccc6O

Functional groups:
CN(C)C, CO, cNC(C)=C(C)C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2CCC1CC23

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CC3CCN4CCC12C4C3

Scaffold Graph level:
C1CCC2C(C1)CC1CC3CCC4CCC12C4C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Strychnos alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type, Strychnos type

NP-Likeness score: 2.068

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Chemical structure download