Summary

IMPPAT Phytochemical identifier: IMPHY014913

Phytochemical name: Fangchinoline

Synonymous chemical names:
(+)limacine, fangchinoline

External chemical identifiers:
CID:73481, ChEMBL:CHEMBL504256, ChEBI:132893, ZINC:ZINC000038148193, FDASRS:953592C3ZB, SureChEMBL:SCHEMBL1460487, MolPort-020-005-723

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C

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

InChIKey:
IIQSJHUEZBTSAT-VMPREFPWSA-N

DeepSMILES:
COcccCCN[C@@H]c6cc%10O))Occcccc6OC))))CCN[C@H]6CccccOcccC%22)ccc6OC)))))))))cc6))))))))C))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43

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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: 1.76

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Chemical structure download