IMPPAT Phytochemical information: 
2-Hydroxyfuranodiene
2-Hydroxyfuranodiene
Summary

SMILES: C/C/1=C\Cc2c(occ2C)C/C(=C/C(C1)O)/C
InChI: InChI=1S/C15H20O2/c1-10-4-5-14-12(3)9-17-15(14)8-11(2)7-13(16)6-10/h4,7,9,13,16H,5-6,8H2,1-3H3/b10-4+,11-7+
InChIKey: KWALLIHRTCHEFS-ATTFBSEUSA-N
DeepSMILES: C/C=C\Cccocc5C))))C/C=C/CC\%10)O)))/C
Scaffold Graph/Node/Bond level: C1=CCc2ccoc2CC=CCC1
Scaffold Graph/Node level: C1CCCCC2OCCC2CCC1
Scaffold Graph level: C1CCCCC2CCCC2CCC1
Functional groups: C/C=C(\C)C; coc; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Germacrane sesquiterpenoids
Synonymous chemical names:
2- hydroxyfuranodiene
External chemical identifiers:
CID:CID_91748792
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-Hydroxyfuranodiene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 232.32
Log P RDKit 3.33
Topological polar surface area (Å2) RDKit 33.37
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.47
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
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 2
2-Hydroxyfuranodiene
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 Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.695968
2-Hydroxyfuranodiene
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 -5.89
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