Summary

IMPPAT Phytochemical identifier: IMPHY014413

Phytochemical name: Cliviamartine

Synonymous chemical names:
cliviamartine

External chemical identifiers:
CID:44559310, ChEMBL:CHEMBL448553, ZINC:ZINC000044350622

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Chemical structure information

SMILES:
CCOC(=O)c1cc(C(=O)O[C@H]2C[C@H]3CCN([C@H]3[C@H]3[C@H]2OC(=O)c2c3cc3c(c2)OCO3)C)c(nc1C)C

InChI:
InChI=1S/C28H30N2O8/c1-5-34-26(31)16-9-17(14(3)29-13(16)2)27(32)37-22-8-15-6-7-30(4)24(15)23-18-10-20-21(36-12-35-20)11-19(18)28(33)38-25(22)23/h9-11,15,22-25H,5-8,12H2,1-4H3/t15-,22+,23+,24-,25+/m1/s1

InChIKey:
CIGBOXJOIYMZFE-ARIYCVRESA-N

DeepSMILES:
CCOC=O)cccC=O)O[C@H]C[C@H]CCN[C@H]5[C@H][C@H]9OC=O)cc6cccc6)OCO5)))))))))))))C)))))))))cnc6C)))C

Functional groups:
CN(C)C, c1cOCO1, cC(=O)OC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CCNC2C2c3cc4c(cc3C(=O)OC12)OCO4)c1cccnc1

Scaffold Graph/Node level:
OC(OC1CC2CCNC2C2C3CC4OCOC4CC3C(O)OC12)C1CCCNC1

Scaffold Graph level:
CC(CC1CC2CCCC2C2C1CC(C)C1CC3CCCC3CC12)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Homolycorine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP-Likeness score: 0.969

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Chemical structure download