Summary

IMPPAT Phytochemical identifier: IMPHY008620

Phytochemical name: Meliatoxin B2

Synonymous chemical names:
meliatoxin b2

External chemical identifiers:
CID:174646

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Chemical structure information

SMILES:
CC(=O)OC1C(O)C23COC(C(C1OC(=O)C)(C2CC(C1(C3C(=O)CC2(C1CC(=O)C2c1ccoc1)C)C)O)C)OC(=O)C(C)C

InChI:
InChI=1S/C34H44O12/c1-15(2)29(41)46-30-33(7)22-11-23(39)32(6)21-10-19(37)24(18-8-9-42-13-18)31(21,5)12-20(38)26(32)34(22,14-43-30)27(40)25(44-16(3)35)28(33)45-17(4)36/h8-9,13,15,21-28,30,39-40H,10-12,14H2,1-7H3

InChIKey:
RVDWIBIPETYACU-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCO)CCOCCC8OC=O)C))))C6CCCC%10C=O)CCC6CC=O)C5cccoc5)))))))))C)))))C))O))))C))OC=O)CC)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: 2.851

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Chemical structure download