Summary

IMPPAT Phytochemical identifier: IMPHY000026

Phytochemical name: Thalicthuberine

Synonymous chemical names:
thalicthuberine

External chemical identifiers:
CID:11245138, ChEMBL:CHEMBL518852

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Chemical structure information

SMILES:
COc1cc(CCN(C)C)c2c(c1OC)c1cc3OCOc3cc1cc2

InChI:
InChI=1S/C21H23NO4/c1-22(2)8-7-14-10-19(23-3)21(24-4)20-15(14)6-5-13-9-17-18(11-16(13)20)26-12-25-17/h5-6,9-11H,7-8,12H2,1-4H3

InChIKey:
DDCILWXYWBKXKC-UHFFFAOYSA-N

DeepSMILES:
COcccCCNC)C))))ccc6OC)))cccOCOc5cc9cc%13

Functional groups:
CN(C)C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)ccc1cc3c(cc12)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CC3OCOC3CC12

Scaffold Graph level:
C1CC2CC3CCC4CCCCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: 6,6a-secoaporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 0.542

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Chemical structure download