Summary

IMPPAT Phytochemical identifier: IMPHY009135

Phytochemical name: Xyloccensin A

Synonymous chemical names:
xyloccensin a

External chemical identifiers:
CID:101967055

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Chemical structure information

SMILES:
COC(=O)CC1C2(C)C3(O)OC4(C2CCC2(C4=CC(=O)OC2c2ccoc2)C)C(C3C(C1(C)C)OC(=O)C(CC)C)OC(=O)C(CC)C

InChI:
InChI=1S/C37H50O11/c1-10-19(3)31(40)46-29-27-30(47-32(41)20(4)11-2)36-22(35(8,37(27,42)48-36)23(33(29,5)6)16-25(38)43-9)12-14-34(7)24(36)17-26(39)45-28(34)21-13-15-44-18-21/h13,15,17-20,22-23,27-30,42H,10-12,14,16H2,1-9H3

InChIKey:
NWCINQVGVIKYAQ-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCC)CO)OCC5CCCC6=CC=O)OC6cccoc5))))))))))C)))))CC5CC9C)C))OC=O)CCC))C))))))OC=O)CCC))C

Functional groups:
CC1=CC(=O)OCC1, COC(C)(C)O, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(CCC3C4CCCC5CC23OC54)C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CCCC5CC23OC54)C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCCC5CC3(CC54)C2C1

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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: 2.204

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Chemical structure download