Summary

IMPPAT Phytochemical identifier: IMPHY010472

Phytochemical name: [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-m

Synonymous chemical names:
trichilin b

External chemical identifiers:
CID:101665152

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Chemical structure information

SMILES:
CCC(C(=O)OC1OC[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-WCNFCXCJSA-N

DeepSMILES:
CCCC=O)OCOC[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:
CC(=O)OC, CC(C)=O, CO, COC(C)OC(C)=O, 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