Summary

IMPPAT Phytochemical identifier: IMPHY003464

Phytochemical name: (S)-Tetrahydrocolumbamine

Synonymous chemical names:
(-)-isocorypalmine, isocorypalmine

External chemical identifiers:
CID:440229, ChEMBL:CHEMBL2334891, ChEBI:17772, ZINC:ZINC000030725153, FDASRS:MX470OL19D, SureChEMBL:SCHEMBL16035972, MolPort-023-332-930

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Chemical structure information

SMILES:
COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)OC

InChI:
InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1

InChIKey:
KDFKJOFJHSVROC-INIZCTEOSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10O))))CccC6)cOC))ccc6))OC

Functional groups:
CN(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1c3ccccc3CCN1C2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Protoberberine alkaloids

NP-Likeness score: 1.199

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Chemical structure download