Summary

IMPPAT Phytochemical identifier: IMPHY009137

Phytochemical name: Xyloccensin G

Synonymous chemical names:
xyloccensin g

External chemical identifiers:
CID:102274582

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Chemical structure information

SMILES:
COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@]4([C@]1([C@@H]2OC(=O)C)O4)CC(=O)O[C@H]3c1ccoc1)C

InChI:
InChI=1S/C33H42O11/c1-16(2)28(38)43-26-23-24(37)31(7,20(29(26,4)5)13-21(35)39-8)19-9-11-30(6)25(18-10-12-40-15-18)42-22(36)14-32(30)33(19,44-32)27(23)41-17(3)34/h10,12,15-16,19-20,23,25-27H,9,11,13-14H2,1-8H3/t19-,20+,23-,25+,26-,27-,30+,31-,32+,33+/m1/s1

InChIKey:
QLZCMLMAZOYMSC-ZXYZIBDASA-N

DeepSMILES:
COC=O)C[C@H]CC)C)[C@H]OC=O)CC)C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@][C@][C@]6[C@@H]%10OC=O)C))))O3))CC=O)O[C@H]6cccoc5))))))))))C

Functional groups:
CC(=O)OC, CC(C)=O, COC(C)=O, C[C@@]1(C)O[C@@]1(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC23OC24CC2CCCC(C2=O)C4CCC3C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC23OC24CC2CCCC(C2O)C4CCC3C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCCC(CC35CC25C1)C4C

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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: 2.566

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Chemical structure download