IMPPAT Phytochemical information: 
Arunachalin
Arunachalin
Summary

SMILES: OC1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC=C1[C@@]32O[C@H]3C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)[C@@H]1OC1(C)C
InChI: InChI=1S/C30H44O5/c1-25(2)20-15-22-30(34-22)19(27(20,5)11-10-21(25)31)9-12-28(6)17(8-13-29(28,30)7)16-14-18(33-24(16)32)23-26(3,4)35-23/h9,16-18,20,22-24,32H,8,10-15H2,1-7H3/t16-,17-,18+,20-,22-,23-,24?,27+,28-,29-,30+/m0/s1
InChIKey: FEWYETCJGHUWCT-GFEBRPIGSA-N
DeepSMILES: OCO[C@H]C[C@H]5[C@@H]CC[C@][C@@]5C)CC=C[C@]6O[C@H]3C[C@@H][C@]7C)CCC=O)C6C)C)))))))))))))))C)))))))[C@@H]OC3C)C
Scaffold Graph/Node/Bond level: O=C1CCC2C3=CCC4C(C5COC(C6CO6)C5)CCC4C34OC4CC2C1
Scaffold Graph/Node level: OC1CCC2C(C1)CC1OC13C2CCC1C(C2COC(C4CO4)C2)CCC13
Scaffold Graph level: CC1CCC2C(C1)CC1CC13C2CCC1C(C2CCC(C4CC4)C2)CCC13
Functional groups: COC(O)C; CC1(C)O[C@H]1C; CC=C(C)[C@@]1(C)O[C@H]1C; CC(=O)C
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
Synonymous chemical names:
arunachalin
External chemical identifiers:
CID:CID_100968228
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Arunachalin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 484.68
Log P RDKit 5.19
Topological polar surface area (Å2) RDKit 71.59
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 35
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 11
Stereochemical complexity RDKit 0.37
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 27
Shape complexity RDKit 0.9
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 7
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 3
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Arunachalin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.431234
Arunachalin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.36
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 No
P-glycoprotein substrate SwissADME Yes