IMPPAT Phytochemical information: 
Seocalcitol
Seocalcitol
Summary

SMILES: CCC(/C=C/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C)(CC)O
InChI: InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
InChIKey: LVLLALCJVJNGQQ-SEODYNFXSA-N
DeepSMILES: CCC/C=C/C=C/[C@H][C@H]CC[C@@H][C@]5C)CCC/C/6=C\C=C\C[C@@H]O)C[C@@H]C\6=C))O)))))))))))))))))C))))))CC))O
Scaffold Graph/Node/Bond level: C=C1CCCCC1=CC=C1CCCC2CCCC12
Scaffold Graph/Node level: CC1CCCCC1CCC1CCCC2CCCC21
Scaffold Graph level: CC1CCCCC1CCC1CCCC2CCCC21
Functional groups: CO; C/C=C/C=C/C; C=C(C)/C(=C\C=C(/C)C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Vitamin D and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Vitamin D3 and derivatives
Synonymous chemical names:
2,6-dimethyl-octa-1,7-diene-3,6-diol, 3,7-dimethyl-octa-1,7-dien-3,6-diol, 2,6-dimethyl-octa-3,7-diene-2,6-diol
External chemical identifiers:
CID:CID_5288149; ChEMBL:CHEMBL1908376; ZINC:ZINC000003925433; FDASRS:Q0OZ0D9223; SureChEMBL:SCHEMBL12028975; MolPort-023-277-025
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Seocalcitol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 454.7
Log P RDKit 6.43
Topological polar surface area (Å2) RDKit 60.69
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 33
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 10
Number of sp3 hybridized carbon atoms RDKit 20
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 7
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 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Seocalcitol
Drug-likeness
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 0.388641
Seocalcitol
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.12
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
Seocalcitol
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_001709ENSG00000156983BRPF17862ChEMBL
TAR_EXP_001665ENSG00000111424VDR7421ChEMBL
TAR_EXP_001574ENSG00000087586AURKA6790ChEMBL
TAR_EXP_001230ENSG00000100030MAPK15594ChEMBL
TAR_EXP_000660ENSG00000082701GSK3B2932ChEMBL
TAR_EXP_000509ENSG00000097007ABL125ChEMBL
TAR_EXP_000477ENSG00000141867BRD423476ChEMBL
TAR_EXP_000439ENSG00000068078FGFR32261ChEMBL
TAR_EXP_000227ENSG00000141551CSNK1D1453ChEMBL
TAR_EXP_000027ENSG00000123374CDK21017ChEMBL
TAR_EXP_000004ENSG00000094631HDAC610013ChEMBL
TAR_EXP_001825ENSG00000122779TRIM248805ChEMBL