Summary

IMPPAT Phytochemical identifier: IMPHY005657

Phytochemical name: Thalicberan-12-ol, 2,2'-dimethyl-6,7,7'-trimethoxy-

Synonymous chemical names:
thalicberine

External chemical identifiers:
CID:200148

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Chemical structure information

SMILES:
COc1cc2c3cc1Oc1cc(OC)c(c4c1[C@H](Cc1ccc(c(c1)Oc1ccc(C[C@@H]2N(CC3)C)cc1)O)N(C)CC4)OC

InChI:
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33-32(41-3)20-27(24)28(38)16-22-6-9-25(10-7-22)44-31-18-23(8-11-30(31)40)17-29-36-26(13-15-39(29)2)37(43-5)35(42-4)21-34(36)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1

InChIKey:
LHHQCRRWQAFSJM-VMPREFPWSA-N

DeepSMILES:
COcccccc6OcccOC))ccc6[C@H]Ccccccc6)OccccC[C@@H]%25NCC%27))C))))cc6))))))))O))))))NC)CC6))))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cc(ccc31)Oc1cccc3c1C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC(CCC31)OC1CCCC3CCNC(C2)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CC(CCC34)CC3CCCC4CCCC(CC(C1)C2)C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.776

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Chemical structure download