Rishitin



Compound IDCDAMM02144
Common nameRishitin
IUPAC name1-methyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
Molecular formulaC14H22O2

Experimental data

Retention time7.5
Adduct[M+H]+
Actual mz223.17
Theoretical mz223.169
Error1.45
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.273

Identifiers and class information

Inchi keyXSCYYIVXGBKTOC-UHFFFAOYNA-N
SmilesOC1CC2=C(CC(C(=C)C)CC2)C(C)C1O
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)0
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)3
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)222.327
Computed dipole moment(dipole)2.838
Total solvent accessible surface area (SASA)481.375
Hydrophobic component of SASA (FOSA)359.531
Hydrophilic component of SASA (FISA)86.561
Pie component of the SASA (PISA)35.283
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)827.646
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)3.4
Free energy of solvation of dipole (dip^2/V)0.0097295
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0099887
Globularity descriptor (glob)0.885615
Predicted polarizability in cubic angstroms (QPpolrz)25.379
Predicted hexadecane/gas partition coefficient (QPlogPC16)7.308
Predicted octanol/gas partition coefficient (QPlogPoct)12.533
Predicted water/gas partition coefficient (QPlogPw)7.323
Predicted octanol/water partition coefficient (QPlogPo/w)2.324
Predicted aqueous solubility (QPlogS)-3.266
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.417
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.551
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1496.38
Predicted brain/blood partition coefficient (QPlogBB)-0.353
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)764.803
Predicted skin permeability, log Kp (QPlogKp)-2.702
PM3 calculated ionization potential (IP(ev))9.374
PM3 calculated electron affinity (EA(eV))-0.754
Number of likely metabolic reactions (#metab)8
Prediction of binding to human serum albumin (QPlogKhsa)0.047
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
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)42.913
Number of nitrogen and oxygen atoms (#NandO)2
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P10275ARAndrogen ReceptorT11211SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR

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