Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016521

Phytochemical name: (-)-Thalrugosaminine

Synonymous chemical names:
thalrugosaminine, Thalrugosaminine

External chemical identifiers:
CID:CID_5321919, ZINC:ZINC000161527600

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2cc1Oc1c2[C@H](Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CCc2c(c(c1OC)OC)OC)C

InChI:
InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)19-24-10-13-31(42-3)33(20-24)47-26-11-8-23(9-12-26)18-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1

InChIKey:
HKAAPKXOAPZXLY-KYJUHHDHSA-N

DeepSMILES:
COcccCCN[C@@H]c6cc%10Occ[C@H]CccccOcccC%18)ccc6OC)))))))))cc6)))))))NC)CCc6ccc%10OC)))OC)))OC)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.689

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Chemical structure download