Summary

IMPPAT Phytochemical identifier: IMPHY009276

Phytochemical name: Xyloccensin B

Synonymous chemical names:
xyloccensin b

External chemical identifiers:
CID:101967056

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Chemical structure information

SMILES:
COC(=O)CC1C2C3C(C)CC4(C(C53OC2(O)C(C(C1(C)C)OC(=O)C(CC)C)C5OC(=O)C(CC)C)CC(=O)OC4c1ccoc1)C

InChI:
InChI=1S/C37H52O11/c1-10-18(3)32(40)46-30-28-31(47-33(41)19(4)11-2)36-23-15-25(39)45-29(21-12-13-44-17-21)35(23,8)16-20(5)26(36)27(37(28,42)48-36)22(34(30,6)7)14-24(38)43-9/h12-13,17-20,22-23,26-31,42H,10-11,14-16H2,1-9H3

InChIKey:
HBXJXOZZASNQSC-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCCCC)CCCC6OC9O)CCC%13C)C))OC=O)CCC))C)))))C5OC=O)CCC))C)))))))))CC=O)OC6cccoc5))))))))))C

Functional groups:
COC(C)(C)O, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(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: 2.017

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Chemical structure download