Summary

IMPPAT Phytochemical identifier: IMPHY008627

Phytochemical name: Meliatoxin B1

Synonymous chemical names:
meliatoxin b1

External chemical identifiers:
CID:174647

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Chemical structure information

SMILES:
CCC(C(=O)OC1OCC23C(C1(C)C(OC(=O)C)C(C2O)OC(=O)C)CC(C1(C3C(=O)CC2(C1CC(=O)C2c1ccoc1)C)C)O)C

InChI:
InChI=1S/C35H46O12/c1-8-16(2)30(42)47-31-34(7)23-12-24(40)33(6)22-11-20(38)25(19-9-10-43-14-19)32(22,5)13-21(39)27(33)35(23,15-44-31)28(41)26(45-17(3)36)29(34)46-18(4)37/h9-10,14,16,22-29,31,40-41H,8,11-13,15H2,1-7H3

InChIKey:
PGTAYRVRANEPEM-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCOCCCC6C)COC=O)C)))CC6O))OC=O)C))))))CCCC6C=O)CCC6CC=O)C5cccoc5)))))))))C)))))C))O))))))))))C

Functional groups:
CC(C)=O, CO, COC(C)=O, COC(C)OC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CC(=O)C3C2CCC2C4CCCC23COC4)C1c1ccoc1

Scaffold Graph/Node level:
OC1CC2C(CC(O)C3C2CCC2C4CCCC23COC4)C1C1CCOC1

Scaffold Graph level:
CC1CC2C(CC(C)C3C2CCC2C4CCCC23CCC4)C1C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.835

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Chemical structure download