Summary

IMPPAT Phytochemical identifier: IMPHY009388

Phytochemical name: Oxothalicarpine

Synonymous chemical names:
oxothalicarpine

External chemical identifiers:
CID:102075720, ZINC:ZINC000086039409

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Chemical structure information

SMILES:
COc1cc2-c3c(OC)c(OC)cc4c3c(C(=O)c2cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC)OC)ncc4

InChI:
InChI=1S/C40H40N2O9/c1-42-12-10-21-14-29(44-2)31(46-4)17-24(21)27(42)13-23-16-30(45-3)33(48-6)20-28(23)51-34-19-26-25(18-32(34)47-5)37-36-22(9-11-41-38(36)39(26)43)15-35(49-7)40(37)50-8/h9,11,14-20,27H,10,12-13H2,1-8H3/t27-/m0/s1

InChIKey:
WSZLSQZZFDHYBW-MHZLTWQESA-N

DeepSMILES:
COccc-ccOC))cOC))ccc6cC=O)c%10cc%14OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6)OC))))))))))))))OC)))))))))))ncc6

Functional groups:
CN(C)C, cC(c)=O, cOC, cOc, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2cc(Oc3ccccc3CC3NCCc4ccccc43)ccc2-c2cccc3ccnc1c23

Scaffold Graph/Node level:
OC1C2CC(OC3CCCCC3CC3NCCC4CCCCC43)CCC2C2CCCC3CCNC1C32

Scaffold Graph level:
CC1C2CC(CC3CCCCC3CC3CCCC4CCCCC43)CCC2C2CCCC3CCCC1C32

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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

NP-Likeness score: 0.909

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Chemical structure download