Summary

IMPPAT Phytochemical identifier: IMPHY012431

Phytochemical name: Meliacarpin

Synonymous chemical names:
meliacarpin

External chemical identifiers:
CID:183572

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Chemical structure information

SMILES:
COC(=O)[C@H]1OCC23[C@@H]1[C@@](C)([C@@H]([C@H]1[C@H]3[C@]([C@@H](C[C@@H]2O)O)(C)CO1)O)[C@@]12O[C@@]2(C)[C@@H]2CC1O[C@H]1[C@]2(O)C=CO1

InChI:
InChI=1S/C27H36O11/c1-22-9-35-15-17(22)25(13(29)8-12(22)28)10-36-16(20(31)33-4)18(25)23(2,19(15)30)27-14-7-11(24(27,3)38-27)26(32)5-6-34-21(26)37-14/h5-6,11-19,21,28-30,32H,7-10H2,1-4H3/t11-,12+,13-,14?,15+,16-,17-,18-,19+,21-,22+,23-,24-,25?,26-,27-/m0/s1

InChIKey:
XZLYOYWLXWDJGK-DHNZWWINSA-N

DeepSMILES:
COC=O)[C@H]OCC[C@@H]5[C@@]C)[C@@H][C@H][C@H]6[C@][C@@H]C[C@@H]%10O)))O))C)CO5)))))O))[C@]O[C@@]3C)[C@@H]CC6O[C@H][C@]6O)C=CO5

Functional groups:
CO, COC, COC(C)=O, CO[C@H]1CC=CO1, C[C@@]1(C)O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32

Scaffold Graph/Node level:
C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23

Scaffold Graph level:
C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32

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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: 3.622

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Chemical structure download