Summary

IMPPAT Phytochemical identifier: IMPHY005773

Phytochemical name: Thalicarpine

Synonymous chemical names:
thaliblastine, thalicarpine

External chemical identifiers:
CID:21470, ChEMBL:CHEMBL507100, ChEBI:9509, ZINC:ZINC000004098256, FDASRS:8X1D791RF6, SureChEMBL:SCHEMBL674828

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Chemical structure information

SMILES:
COc1cc2-c3c(OC)c(OC)cc4c3[C@H](Cc2cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC)OC)N(C)CC4

InChI:
InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1

InChIKey:
ZCTJIMXXSXQXRI-KYJUHHDHSA-N

DeepSMILES:
COccc-ccOC))cOC))ccc6[C@H]Cc%10cc%14OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6)OC))))))))))))))OC)))))))))))NC)CC6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.965

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Chemical structure download