IMPPAT Phytochemical information: 
Neohopa-11,13(18)-diene

Neohopa-11,13(18)-diene
Summary

SMILES: O[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@@]2(C)CCC1(C)C)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C
InChI: InChI=1S/C30H50O2/c1-25(2)15-16-27(5)17-18-29(7)19(23(27)24(25)32)9-10-21-28(6)13-12-22(31)26(3,4)20(28)11-14-30(21,29)8/h19-21,23-24,32H,9-18H2,1-8H3/t19-,20+,21-,23+,24+,27-,28+,29-,30-/m1/s1
InChIKey: YCZKXJGSRLQEPL-LLLLWJCJSA-N
DeepSMILES: O[C@H][C@@H][C@H]CC[C@H][C@@][C@]6C)CC[C@@]%10C)CCC%14C)C))))))))C)CC[C@@H][C@]6C)CCC=O)C6C)C
Scaffold Graph/Node/Bond level: O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Scaffold Graph/Node level: OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Scaffold Graph level: CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Functional groups: CO; 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: Stictane triterpenoids
Synonymous chemical names:
neohopa-11,13(18)-diene
Chemical structure download


Neohopa-11,13(18)-diene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 442.73
Log P RDKit 7.43
Topological polar surface area (Å2) RDKit 37.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.3
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 29
Shape complexity RDKit 0.97
Number of rotatable bonds RDKit 0
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


Neohopa-11,13(18)-diene
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 0.423385


Neohopa-11,13(18)-diene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.02
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No