IMPPAT Phytochemical information: 
Nepehinal
Nepehinal
Summary

SMILES: O=CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C
InChI: InChI=1S/C30H48O4/c1-17(16-31)18-8-10-27(4)12-13-28(5)19(24(18)27)14-20(32)25-29(28,6)11-9-21-26(2,3)22(33)15-23(34)30(21,25)7/h16,18-25,32-34H,1,8-15H2,2-7H3/t18-,19+,20+,21-,22-,23+,24+,25-,27+,28+,29+,30+/m0/s1
InChIKey: XQHQIRVSHQEBJY-AMZTXIEOSA-N
DeepSMILES: O=CC=C)[C@@H]CC[C@][C@H]5[C@H]C[C@@H]O)[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)[C@H]O)C[C@@H]C6C)C))O))))))))))))))C
Scaffold Graph/Node/Bond level: C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Functional groups: C=C(C)C=O; CO
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: Lupane triterpenoids
Synonymous chemical names:
Nepehinal, nepehinal
External chemical identifiers:
CID:CID_101656239; ZINC:ZINC000255281500
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Nepehinal
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 472.71
Log P RDKit 5.15
Topological polar surface area (Å2) RDKit 77.76
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 34
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 12
Stereochemical complexity RDKit 0.4
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 5
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 5
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Nepehinal
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 2
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.38
Nepehinal
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly 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 -4.80
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