Summary

IMPPAT Phytochemical identifier: IMPHY008898

Phytochemical name: 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((5-hydroxy-4-methoxy-2-((5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)phenyl)methyl)-6-methoxy-2-methyl-, (S-(R*,R*))-

Synonymous chemical names:
thalipine

External chemical identifiers:
CID:3085252, ZINC:ZINC000160506940

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Chemical structure information

SMILES:
COc1cc(Oc2cc3C[C@@H]4N(C)CCc5c4c(-c3cc2OC)c(OC)c(c5)OC)c(cc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC

InChI:
InChI=1S/C39H44N2O8/c1-40-10-8-21-15-32(44-3)30(43)18-25(21)27(40)13-24-14-29(42)33(45-4)20-31(24)49-35-17-23-12-28-37-22(9-11-41(28)2)16-36(47-6)39(48-7)38(37)26(23)19-34(35)46-5/h14-20,27-28,42-43H,8-13H2,1-7H3/t27-,28-/m0/s1

InChIKey:
YUHPJUJTENZURH-NSOVKSMOSA-N

DeepSMILES:
COcccOcccC[C@@H]NC)CCcc6c-c%10cc%14OC)))))cOC))cc6)OC))))))))))))))))ccc6O)))C[C@@H]NC)CCcc6ccO)cc6)OC

Functional groups:
CN(C)C, cO, 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: 1.194

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Chemical structure download