IMPPAT Phytochemical information: 
Isovelleral
Isovelleral
Summary

SMILES: O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C
InChI: InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-N
DeepSMILES: O=CC=C[C@@H]CCC[C@@H]5[C@@][C@@]9C=O))C3))C))))C)C
Scaffold Graph/Node/Bond level: C1=CC2CC2C2CCCC12
Scaffold Graph/Node level: C1CC2CCC3CC3C2C1
Scaffold Graph level: C1CC2CCC3CC3C2C1
Functional groups: CC=C(C=O)C; CC=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organic oxides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Marasmane sesquiterpenoids
Synonymous chemical names:
isovelleral
External chemical identifiers:
CID:CID_37839; ChEMBL:CHEMBL518292; ChEBI:CHEBI:6070; ZINC:ZINC000004098278; FDASRS:475W04BXJ7; SureChEMBL:SCHEMBL15159483
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Isovelleral
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 232.32
Log P RDKit 2.77
Topological polar surface area (Å2) RDKit 34.14
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
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 4
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.73
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 0
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 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Isovelleral
Drug-likeness
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 0.685988
Isovelleral
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 -5.98
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
Isovelleral
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001031ENSG00000112312GMNN51053ChEMBL
TAR_EXP_001206ENSG00000042088TDP155775ChEMBL
TAR_EXP_000947ENSG00000149311ATM472ChEMBL
TAR_EXP_001230ENSG00000100030MAPK15594ChEMBL
TAR_EXP_001814ENSG00000125910S1PR48698ChEMBL
TAR_EXP_001728ENSG00000176208ATAD579915ChEMBL
TAR_EXP_000853ENSG00000276155MAPT4137ChEMBL
TAR_EXP_000818ENSG00000187258NPSR1387129ChEMBL
TAR_EXP_001150ENSG00000070501POLB5423ChEMBL
TAR_EXP_000774ENSG00000115232ITGA43676BindingDB
TAR_EXP_001677ENSG00000100219XBP17494BindingDB, ChEMBL
TAR_EXP_001892ENSG00000135898GPR559290BindingDB, ChEMBL
TAR_EXP_000337ENSG00000170989S1PR11901ChEMBL
TAR_EXP_000683ENSG00000197386HTT3064ChEMBL
TAR_EXP_001468ENSG00000204842ATXN26311ChEMBL
TAR_EXP_000747ENSG00000138413IDH13417ChEMBL
TAR_EXP_000119ENSG00000101751POLI11201ChEMBL
TAR_EXP_001857ENSG00000104321TRPA18989ChEMBL