Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004276

Phytochemical name: trichilin d

Synonymous chemical names:
trichilin d, trichilins d

External chemical identifiers:
CID:CID_177828322

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Chemical structure information

SMILES:
CC[C@@H](C(=O)O[C@@H]1OC[C@@]23[C@H]([C@]1(C)[C@H](OC(=O)C)[C@@H]([C@@H]2O)OC(=O)C)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](O)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O)C

InChI:
InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)27(41)24(45-16(3)36)28(31)46-17(4)37)23(39)26(40)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3/t15-,19-,20-,21+,22+,24+,25-,26-,27-,28+,30-,31+,32+,33+,34-,35+/m0/s1

InChIKey:
AYBKFVIPPCLFDH-PBJATKKESA-N

DeepSMILES:
CC[C@@H]C=O)O[C@@H]OC[C@@][C@H][C@]6C)[C@H]OC=O)C)))[C@@H][C@@H]6O))OC=O)C))))))C[C@H][C@@][C@@H]6C=O)[C@H]O)[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O))))))))))C

Functional groups:
CO[C@@H](OC(C)=O)C, CC(=O)OC, CO, CC(=O)C, C[C@H]1O[C@@]1(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12

Scaffold Graph/Node level:
OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12

Scaffold Graph level:
CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12

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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: 3.251

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Chemical structure download