IMPPAT Phytochemical information: 
Hysterin

Hysterin
Summary

SMILES: OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CC[C@@H]3OC(=O)C)C)OC(=O)C2=C
InChI: InChI=1S/C17H24O5/c1-9-12-5-4-11(8-18)13-6-7-14(21-10(2)19)17(13,3)15(12)22-16(9)20/h11-15,18H,1,4-8H2,2-3H3/t11-,12+,13+,14+,15-,17+/m1/s1
InChIKey: PZYPCUKIIHXLCC-TXYIGXEZSA-N
DeepSMILES: OC[C@H]CC[C@@H][C@H][C@][C@H]7CC[C@@H]5OC=O)C)))))))C))OC=O)C5=C
Scaffold Graph/Node/Bond level: C=C1C(=O)OC2C1CCCC1CCCC12
Scaffold Graph/Node level: CC1C(O)OC2C3CCCC3CCCC12
Scaffold Graph level: CC1CC2C3CCCC3CCCC2C1C
Functional groups: CO; CC(=O)OC; C=C1CCOC1=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Pseudoguaiane sesquiterpenoids
Synonymous chemical names:
hysterin
External chemical identifiers:
CID:CID_14165782; ZINC:ZINC000169651224
Chemical structure download


Hysterin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 308.37
Log P RDKit 1.83
Topological polar surface area (Å2) RDKit 72.83
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 22
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.35
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.76
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


Hysterin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.62


Hysterin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.75
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 No