IMPPAT Phytochemical information: 
(2S,3E,6S)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol
(2S,3E,6S)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol
Summary

SMILES: OC[C@H](/C(=C/C[C@@H](C(O)(C)C)O)/C)O
InChI: InChI=1S/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h4,8-9,11-14H,5-6H2,1-3H3/b7-4+/t8-,9+/m1/s1
InChIKey: QJGNMNVVLILWRD-CNTVWIKJSA-N
DeepSMILES: OC[C@H]/C=C/C[C@@H]CO)C)C))O))))/C))O
Functional groups: CO; C/C=C(\C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty alcohols
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Acyclic monoterpenoids
Synonymous chemical names:
6 monoterpenoid glycosides 3,7-dimethyloct-3(10)-ene-1,2,6,7-tetrol
External chemical identifiers:
CID:CID_15885844; ZINC:ZINC000015120789
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(2S,3E,6S)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 204.27
Log P RDKit -0.19
Topological polar surface area (Å2) RDKit 80.92
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
(2S,3E,6S)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.467802
(2S,3E,6S)-3,7-Dimethyl-3-octene-1,2,6,7-tetrol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.83
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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