IMPPAT Phytochemical information: 
Trichilin H
Trichilin H
Summary

SMILES: CC(=O)O[C@@H]1[C@H](O)[C@]23COC([C@]([C@@H]1OC(=O)C)([C@@H]3C[C@H]([C@@]1([C@@H]2C(=O)[C@H](OC(=O)C)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O)C)OC(=O)C(C)C
InChI: InChI=1S/C36H46O14/c1-15(2)30(43)49-31-32(6)21-12-22(40)34(8)26(35(21,14-45-31)27(42)25(46-16(3)37)29(32)48-18(5)39)24(41)28(47-17(4)38)33(7)20(19-9-10-44-13-19)11-23-36(33,34)50-23/h9-10,13,15,20-23,25-29,31,40,42H,11-12,14H2,1-8H3/t20-,21-,22+,23+,25+,26-,27-,28-,29+,31?,32-,33+,34+,35-,36+/m0/s1
InChIKey: ZXYBAVNFURYQBW-BWEHSJAESA-N
DeepSMILES: CC=O)O[C@@H][C@H]O)[C@@]COC[C@][C@@H]8OC=O)C))))[C@@H]6C[C@H][C@@][C@@H]%10C=O)[C@H]OC=O)C)))[C@@][C@@]6O[C@@H]3C[C@H]6cccoc5))))))))))C)))))C))O))))C))OC=O)CC)C
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
Functional groups: CC(=O)OC; CO; COC(OC(C)=O)C; CC(=O)C; C[C@H]1O[C@@]1(C)C; coc
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: Lanostane, Tirucallane and Euphane triterpenoids|Limonoids
Synonymous chemical names:
Trichilin H, trichilin h, trichilins h
External chemical identifiers:
CID:CID_15966088
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Trichilin H
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 702.75
Log P RDKit 2.21
Topological polar surface area (Å2) RDKit 197.63
Number of hydrogen bond acceptors RDKit 14
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 36
Number of heavy atoms RDKit 50
Number of heteroatoms RDKit 14
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 15
Stereochemical complexity RDKit 0.42
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 27
Shape complexity RDKit 0.75
Number of rotatable bonds RDKit 10
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Trichilin H
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.248573
Trichilin H
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -9.24
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes