Summary

IMPPAT Phytochemical identifier: IMPHY010232

Phytochemical name: Xyloccensin I

Synonymous chemical names:
xyloccensin i

Chemical structure information

SMILES:
COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4([C@H]([C@@]53OC2(O)[C@]([C@H](C1(C)C)OC(=O)C)([C@H]5OC(=O)C(CC)C)O)CC(=O)O[C@H]4c1ccoc1)C

InChI:
InChI=1S/C34H46O12/c1-9-17(2)26(38)45-28-32-20(10-12-30(6)22(32)15-24(37)44-25(30)19-11-13-42-16-19)31(7)21(14-23(36)41-8)29(4,5)27(43-18(3)35)33(28,39)34(31,40)46-32/h11,13,16-17,20-22,25,27-28,39-40H,9-10,12,14-15H2,1-8H3/t17?,20-,21+,22-,25+,27+,28+,30-,31-,32-,33+,34?/m1/s1

InChIKey:
QOPYHRWNKNBRMM-XHBTZCGUSA-N

DeepSMILES:
COC=O)C[C@@H][C@@]C)[C@H]CC[C@@][C@H][C@]6OC9O)[C@][C@H]C%13C)C))OC=O)C))))[C@H]5OC=O)CCC))C)))))O)))))CC=O)O[C@H]6cccoc5))))))))))C

Functional groups:
CC(=O)OC, CO, 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: 2.393

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Chemical structure download