Summary

IMPPAT Phytochemical identifier: IMPHY009136

Phytochemical name: Xyloccensin D

Synonymous chemical names:
xyloccensin d

External chemical identifiers:
CID:101967057

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Chemical structure information

SMILES:
COC(=O)CC1C2C3C(C)CC4(C(=CC(=O)OC4c4ccoc4)C43OC2(O)C(C(C1(C)C)OC(=O)C(CC)C)(C4OC(=O)C(CC)C)O)C

InChI:
InChI=1S/C37H50O12/c1-10-18(3)29(40)47-31-33(6,7)22(14-24(38)44-9)27-26-20(5)16-34(8)23(15-25(39)46-28(34)21-12-13-45-17-21)35(26)32(48-30(41)19(4)11-2)36(31,42)37(27,43)49-35/h12-13,15,17-20,22,26-28,31-32,42-43H,10-11,14,16H2,1-9H3

InChIKey:
ANTPTERPAZSIMG-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCCCC)CCC=CC=O)OC6cccoc5)))))))))C6OC9O)CCC%13C)C))OC=O)CCC))C)))))C5OC=O)CCC))C)))))O))))))C

Functional groups:
CC1=CC(=O)OCC1, CO, 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: 1.871

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Chemical structure download