Summary

IMPPAT Phytochemical identifier: IMPHY013460

Phytochemical name: Clivimine

Synonymous chemical names:
clivimine

External chemical identifiers:
CID:44559309, ChEMBL:CHEMBL451626, ZINC:ZINC000095543420

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Chemical structure information

SMILES:
CN1CC[C@H]2[C@@H]1[C@H]1[C@H]([C@H](C2)OC(=O)c2cc(C(=O)O[C@H]3C[C@H]4CCN([C@H]4[C@H]4[C@H]3OC(=O)c3c4cc4c(c3)OCO4)C)c(nc2C)C)OC(=O)c2c1cc1OCOc1c2

InChI:
InChI=1S/C43H43N3O12/c1-18-22(40(47)55-32-9-20-5-7-45(3)36(20)34-24-12-28-30(53-16-51-28)14-26(24)42(49)57-38(32)34)11-23(19(2)44-18)41(48)56-33-10-21-6-8-46(4)37(21)35-25-13-29-31(54-17-52-29)15-27(25)43(50)58-39(33)35/h11-15,20-21,32-39H,5-10,16-17H2,1-4H3/t20-,21-,32+,33+,34+,35+,36-,37-,38+,39+/m1/s1

InChIKey:
CJYOGPFDNAEALZ-BVORSCEZSA-N

DeepSMILES:
CNCC[C@H][C@@H]5[C@H][C@H][C@H]C6)OC=O)cccC=O)O[C@H]C[C@H]CCN[C@H]5[C@H][C@H]9OC=O)cc6cccc6)OCO5)))))))))))))C)))))))))cnc6C)))C))))))))OC=O)cc6ccOCOc5c9

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)c1cncc(C(=O)OC2CC3CCNC3C3c4cc5c(cc4C(=O)OC23)OCO5)c1

Scaffold Graph/Node level:
OC(OC1CC2CCNC2C2C3CC4OCOC4CC3C(O)OC12)C1CNCC(C(O)OC2CC3CCNC3C3C4CC5OCOC5CC4C(O)OC23)C1

Scaffold Graph level:
CC(CC1CC2CCCC2C2C1CC(C)C1CC3CCCC3CC12)C1CCCC(C(C)CC2CC3CCCC3C3C2CC(C)C2CC4CCCC4CC23)C1

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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 Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 0.686

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Chemical structure download