Summary

IMPPAT Phytochemical identifier: IMPHY014193

Phytochemical name: 1-Cinnamoyl-3-acetyl-11-hydroxymeliacarpin

Synonymous chemical names:
1-cinnamoyl-3-acetyl-11-hydroxymeliacarpin

External chemical identifiers:
CID:10818659

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Chemical structure information

SMILES:
COC(=O)[C@@]1(O)OC[C@]23[C@@H]1[C@@](C)([C@H](O)[C@H]1[C@H]3[C@]([C@@H](C[C@@H]2OC(=O)/C=C/c2ccccc2)OC(=O)C)(C)CO1)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1

InChI:
InChI=1S/C38H44O14/c1-19(39)49-22-16-23(50-25(40)12-11-20-9-7-6-8-10-20)35-18-48-37(44,30(42)45-5)29(35)33(3,28(41)26-27(35)32(22,2)17-47-26)38-24-15-21(34(38,4)52-38)36(43)13-14-46-31(36)51-24/h6-14,21-24,26-29,31,41,43-44H,15-18H2,1-5H3/b12-11+/t21-,22-,23+,24+,26-,27+,28-,29+,31+,32-,33-,34+,35+,36+,37+,38+/m1/s1

InChIKey:
KNVLLSFFGRMTCL-WBTUQHCOSA-N

DeepSMILES:
COC=O)[C@@]O)OC[C@@][C@@H]5[C@@]C)[C@H]O)[C@H][C@H]6[C@][C@@H]C[C@@H]%10OC=O)/C=C/cccccc6))))))))))))OC=O)C))))C)CO5))))))[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC2COC3CC(C45OC4C4CC5OC5OC=CC54)C4COCC14C23

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC14C23

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2CCC3CC(C45CC4C4CC5CC5CCCC54)C4CCCC14C23

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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: 3.072

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Chemical structure download