Summary

IMPPAT Phytochemical identifier: IMPHY015002

Phytochemical name: Meliatoxin A1

Synonymous chemical names:
meliatoxin a1

External chemical identifiers:
CID:157022

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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(C31OC3CC2c1ccoc1)C)C)O)C

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

InChIKey:
PRAMYZIXNOZDQY-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCOCCCC6C)COC=O)C)))CC6O))OC=O)C))))))CCCC6C=O)CCC6OC3CC6cccoc5))))))))))C)))))C))O))))))))))C

Functional groups:
CC(C)=O, CC1OC1(C)C, CO, COC(C)=O, COC(C)OC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12

Scaffold Graph/Node level:
OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12

Scaffold Graph level:
CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12

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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: 3.243

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Chemical structure download