Summary

IMPPAT Phytochemical identifier: IMPHY008510

Phytochemical name: Meliatoxin A2

Synonymous chemical names:
meliatoxin a2

External chemical identifiers:
CID:174648

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Chemical structure information

SMILES:
CC(=O)OC1C(O)C23COC(C(C1OC(=O)C)(C3CC(C1(C2C(=O)CC2(C31OC3CC2c1ccoc1)C)C)O)C)OC(=O)C(C)C

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

InChIKey:
RYOHUDAYJZTZOF-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCO)CCOCCC8OC=O)C))))C6CCCC%10C=O)CCC6OC3CC6cccoc5))))))))))C)))))C))O))))C))OC=O)CC)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: Lanostane, Tirucallane and Euphane triterpenoids, Limonoids

NP-Likeness score: 3.268

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Chemical structure download