Pallidol



Compound IDCDAMM01570
Common namePallidol
IUPAC name5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol
Molecular formulaC28H22O6

Experimental data

Retention time8.31
Adduct[M+H]+
Actual mz455.154
Theoretical mz455.149
Error10.38
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.4891

Identifiers and class information

Inchi keyYNVJOQCPHWKWSO-POVGTMRKNA-N
SmilesOC1=CC=C(C=C1)C2C=3C(O)=CC(O)=CC3C4C(C5=CC=C(O)C=C5)C=6C(O)=CC(O)=CC6C24
SuperclassBenzenoids
ClassIndanes

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)6
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)454.478
Computed dipole moment(dipole)2.911
Total solvent accessible surface area (SASA)710.878
Hydrophobic component of SASA (FOSA)37.2
Hydrophilic component of SASA (FISA)287.571
Pie component of the SASA (PISA)386.107
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1307.08
Number of hydrogen bond donors (donorHB)6
Number of hydrogen bond acceptors (accptHB)4.5
Free energy of solvation of dipole (dip^2/V)0.0064844
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0155058
Globularity descriptor (glob)0.813276
Predicted polarizability in cubic angstroms (QPpolrz)45.99
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.485
Predicted octanol/gas partition coefficient (QPlogPoct)27.476
Predicted water/gas partition coefficient (QPlogPw)17.909
Predicted octanol/water partition coefficient (QPlogPo/w)2.981
Predicted aqueous solubility (QPlogS)-5.496
Conformation-independent predicted aqueous solubility (CIQPlogS)-7.415
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.395
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)18.572
Predicted brain/blood partition coefficient (QPlogBB)-2.697
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)6.656
Predicted skin permeability, log Kp (QPlogKp)-4.883
PM3 calculated ionization potential (IP(ev))8.854
PM3 calculated electron affinity (EA(eV))-0.144
Number of likely metabolic reactions (#metab)10
Prediction of binding to human serum albumin (QPlogKhsa)0.517
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)54.153
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)130.387
Number of nitrogen and oxygen atoms (#NandO)6
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P06241FYNTyrosine-protein kinase FYNT17980SwissTargetPrediction
Q5T7T8COX1Prostaglandin G/H synthase 1T60529SwissTargetPrediction
Q92731ESR2Estrogen receptor betaT80896SwissTargetPrediction and SEA
Q13547HDAC1Histone deacetylase 1T68547SwissTargetPrediction
P08069IGF1RInsulin-like growth factor I receptorT48069SwissTargetPrediction
O14757CHEK1Serine/threonine-protein kinase Chk1T62449SwissTargetPrediction
P30291WEE1Serine/threonine-protein kinase WEE1T69991SwissTargetPrediction
P06213INSRInsulin receptorT85435SwissTargetPrediction
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SwissTargetPrediction
P18054ALOX12Arachidonate 12-lipoxygenaseT35527SwissTargetPrediction
P20151KLK2Kallikrein 2T01908SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P49763PGFPlacenta growth factorT70792SEA
P14679TYRTyrosinaseT97035SwissTargetPrediction and SEA
Q05513PRKCZProtein kinase C (PKC)T59190SwissTargetPrediction
P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T17980DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P06241FYN
T60529DI0141Eye anterior segment structural developmental anomaly[ICD-11: LA11]Q5T7T8COX1
T60529DI0145Female pelvic pain[ICD-11: GA34]Q5T7T8COX1
T60529DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q5T7T8COX1
T60529DI0207Indeterminate colitis[ICD-11: DD72]Q5T7T8COX1
T60529DI0306Nutritional deficiency[ICD-11: 5B50-5B71]Q5T7T8COX1
T60529DI0320Osteoarthritis[ICD-11: FA00-FA05]Q5T7T8COX1
T60529DI0324Pain[ICD-11: MG30-MG3Z]Q5T7T8COX1
T60529DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q5T7T8COX1
T60529DI0366Rheumatoid arthritis[ICD-11: FA20]Q5T7T8COX1
T60529DI0372Seborrhoeic dermatitis[ICD-11: EA81]Q5T7T8COX1
T60529DI0416Tuberculosis[ICD-11: 1B10-1B12]Q5T7T8COX1
T60529DI0419Ulcerative colitis[ICD-11: DD71]Q5T7T8COX1
T80896DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q92731ESR2
T80896DI0108Cushing syndrome[ICD-11: 5A70]Q92731ESR2
T80896DI0254Menopausal disorder[ICD-11: GA30]Q92731ESR2
T80896DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q92731ESR2
T68547DI0274Multiple myeloma[ICD-11: 2A83]Q13547HDAC1
T68547DI0283Mycosis fungoides[ICD-11: 2B01]Q13547HDAC1
T48069DI0276Multiple structural anomalies syndrome[ICD-11: LD2F]P08069IGF1R
T48069DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P08069IGF1R
T48069DI0408Thyrotoxicosis[ICD-11: 5A02]P08069IGF1R
T62449DI0027Anal cancer[ICD-11: 2C00]O14757CHEK1
T62449DI0172Head and neck cancer[ICD-11: 2D42]O14757CHEK1
T62449DI0183Hodgkin lymphoma[ICD-11: 2B30]O14757CHEK1
T62449DI0238Lung cancer[ICD-11: 2C25]O14757CHEK1
T62449DI0241Lymphoma[ICD-11: 2A80-2A86]O14757CHEK1
T62449DI0321Ovarian cancer[ICD-11: 2C73]O14757CHEK1
T62449DI0326Pancreatic cancer[ICD-11: 2C10]O14757CHEK1
T62449DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14757CHEK1
T69991DI0321Ovarian cancer[ICD-11: 2C73]P30291WEE1
T69991DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P30291WEE1
T69991DI0429Uterine ligament/parametrium/uterine adnexa neoplasm[ICD-11: 2C72]P30291WEE1
T85435DI0009Acute diabete complication[ICD-11: 5A2Y]P06213INSR
T85435DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P06213INSR
T01908DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]P20151KLK2
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T70792DI0095Colorectal cancer[ICD-11: 2B91]P49763PGF
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T59190DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q05513PRKCZ
T70518DI0037Asthma[ICD-11: CA23]P16152CBR1

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