Summary

IMPPAT Phytochemical identifier: IMPHY001208

Phytochemical name: Compositin

Synonymous chemical names:
compositin

External chemical identifiers:
CID:102060446, ZINC:ZINC000255275224

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@H]1C[C@@H](O)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC[C@@]4(C(=CC[C@H]4c4ccoc4)[C@@]1([C@@H]([C@@H]3OC2)OC(=O)/C(=C/C)/C)C)C)C)C

InChI:
InChI=1S/C36H48O7/c1-9-20(3)31(38)42-27-17-26(37)34(6)19-41-28-29(34)36(27,8)25-13-15-33(5)23(22-14-16-40-18-22)11-12-24(33)35(25,7)30(28)43-32(39)21(4)10-2/h9-10,12,14,16,18,23,25-30,37H,11,13,15,17,19H2,1-8H3/b20-9+,21-10+/t23-,25-,26+,27-,28+,29-,30+,33-,34+,35-,36-/m0/s1

InChIKey:
WEMFUFMJQFVTSW-PYICGYOTSA-N

DeepSMILES:
C/C=C/C=O)O[C@H]C[C@@H]O)[C@@][C@H][C@@]6C)[C@H]CC[C@@]C=CC[C@H]5cccoc5))))))))[C@@]6[C@@H][C@@H]%10OC%13)))OC=O)/C=C/C))/C)))))C)))C)))))))C)))))))C

Functional groups:
C/C=C(C)C(=O)OC, CC=C(C)C, CO, COC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CC2OCC4CCCC3C42)C(c2ccoc2)C1

Scaffold Graph/Node level:
C1CC2COC3CC4C5CCC(C6CCOC6)C5CCC4C(C1)C23

Scaffold Graph level:
C1CCC(C2CCC3C2CCC2C3CC3CCC4CCCC2C43)C1

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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: 3.361

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Chemical structure download