Summary

IMPPAT Phytochemical identifier: IMPHY010805

Phytochemical name: Thalictrinine

Synonymous chemical names:
thalictrinine

External chemical identifiers:
CID:102405304, ZINC:ZINC000085976849

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Chemical structure information

SMILES:
COc1cc(O)c2cc1Oc1ccc(cc1)C(=O)c1nccc3c1cc(Oc1c4[C@H](C2)N(C)CCc4c(c(c1OC)OC)OC)c(OC)c3

InChI:
InChI=1S/C38H36N2O9/c1-40-14-12-24-32-26(40)15-22-17-30(29(44-3)19-27(22)41)48-23-9-7-20(8-10-23)34(42)33-25-18-31(28(43-2)16-21(25)11-13-39-33)49-36(32)38(47-6)37(46-5)35(24)45-4/h7-11,13,16-19,26,41H,12,14-15H2,1-6H3/t26-/m0/s1

InChIKey:
BRQCGUYNOJNRAV-SANMLTNESA-N

DeepSMILES:
COcccO)ccc6Occcccc6))C=O)cncccc6ccOcc[C@H]C%22)NC)CCc6ccc%10OC)))OC)))OC)))))))))))cOC))c6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc(cc2)Oc2cccc(c2)CC2NCCc3cccc(c32)Oc2ccc3ccnc1c3c2

Scaffold Graph/Node level:
OC1C2CCC(CC2)OC2CCCC(C2)CC2NCCC3CCCC(OC4CCC5CCNC1C5C4)C32

Scaffold Graph level:
CC1C2CCC(CC2)CC2CCCC(C2)CC2CCCC3CCCC(CC4CCC5CCCC1C5C4)C32

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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: 1.488

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Chemical structure download