Vinaginsenoside R1



Compound IDCDAMM02243
Common nameVinaginsenoside R1
IUPAC name[6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
Molecular formulaC44H74O15

Experimental data

Retention time8.39
Adduct[M+H]+
Actual mz843.509
Theoretical mz843.51
Error1.39
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.6849

Identifiers and class information

Inchi keyVTZDPCBUMTUOMY-UHFFFAOYNA-N
SmilesO=C(OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C5(OC(CC5)C(O)(C)C)C)C6(C)CCC(O)C(C)(C)C26)C(OC7OC(C)C(O)C(O)C7O)C(O)C1O)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)13
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)15
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)843.06
Computed dipole moment(dipole)1.023
Total solvent accessible surface area (SASA)1114.74
Hydrophobic component of SASA (FOSA)843.853
Hydrophilic component of SASA (FISA)270.886
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2341.84
Number of hydrogen bond donors (donorHB)8
Number of hydrogen bond acceptors (accptHB)22.2
Free energy of solvation of dipole (dip^2/V)0.000447
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0563281
Globularity descriptor (glob)0.765063
Predicted polarizability in cubic angstroms (QPpolrz)77.935
Predicted hexadecane/gas partition coefficient (QPlogPC16)23.391
Predicted octanol/gas partition coefficient (QPlogPoct)50.258
Predicted water/gas partition coefficient (QPlogPw)34.519
Predicted octanol/water partition coefficient (QPlogPo/w)1.987
Predicted aqueous solubility (QPlogS)-5.693
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.888
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.334
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)26.736
Predicted brain/blood partition coefficient (QPlogBB)-3.426
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)9.868
Predicted skin permeability, log Kp (QPlogKp)-5.072
PM3 calculated ionization potential (IP(ev))10.125
PM3 calculated electron affinity (EA(eV))-0.933
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)-0.194
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)25.244
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)220.064
Number of nitrogen and oxygen atoms (#NandO)15
Number of violations of Lipinski’s rule of five (RuleOfFive)3
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
P00533EGFREpidermal growth factor receptor erbB1T59328SwissTargetPrediction
P10635CYP2D6Cytochrome P450 2D6T57392SwissTargetPrediction
P04818TYMSThymidylate synthase (by homology)T98397SwissTargetPrediction
P14416DRD2Dopamine D2 receptorT67162SwissTargetPrediction
P13866SLC5A1Sodium/glucose cotransporter 1T54771SwissTargetPrediction
P21554CNR1Cannabinoid receptor 1 (by homology)T76685SwissTargetPrediction
P28223HTR2ASerotonin 2a (5-HT2a) receptorT32060SwissTargetPrediction
P41595HTR2BSerotonin 2b (5-HT2b) receptorT31204SwissTargetPrediction
P08913ADRA2AAlpha-2a adrenergic receptorT11448SwissTargetPrediction
P50406HTR6Serotonin 6 (5-HT6) receptorT16691SwissTargetPrediction
P07384CAPN1Calpain 1T92517SwissTargetPrediction
P11473VDRVitamin D receptorT34234SwissTargetPrediction
P03956MMP1Matrix metalloproteinase 1T52450SwissTargetPrediction
P08183ABCB1P-glycoprotein 1T25258SwissTargetPrediction
P25100ADRA1DAlpha-1d adrenergic receptorT53381SwissTargetPrediction
P25105PTAFRPlatelet activating factor receptorT87023SwissTargetPrediction
P41143OPRD1Delta opioid receptorT58992SwissTargetPrediction
P51449RORCNuclear receptor ROR-gammaT25307SwissTargetPrediction
P11387TOP1DNA topoisomerase IT09826SwissTargetPrediction
P35348ADRA1AAlpha-1a adrenergic receptorT92609SwissTargetPrediction
P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction
P49810PSEN2Gamma-secretaseT99204SwissTargetPrediction
P40763STAT3Signal transducer and activator of transcription 3T29130SwissTargetPrediction
P18089ADRA2BAlpha-2b adrenergic receptorT41580SwissTargetPrediction
P15692VEGFAVascular endothelial growth factor AT20761SwissTargetPrediction
P05230FGF1Acidic fibroblast growth factorT18639SwissTargetPrediction
P09038FGF2Basic fibroblast growth factorT31621SwissTargetPrediction
P34972CNR2Cannabinoid receptor 2T37693SwissTargetPrediction
P06493CDK1Cyclin-dependent kinase 1/cyclin B1T49898SwissTargetPrediction
O43868SLC28A2Sodium/nucleoside cotransporter 2T94627SwissTargetPrediction
P05023ATP1A1Sodium/potassium-transporting ATPase alpha-1 chainT40800SwissTargetPrediction
P23415GLRA1Glycine receptor subunit alpha-1T50269SwissTargetPrediction
P48167GLRBGlycine receptorT55285SwissTargetPrediction
P60568IL2Interleukin-2T61698SEA
P17931LGALS3Galectin-3T72038SwissTargetPrediction
P21452TACR2Neurokinin 2 receptorT52790SwissTargetPrediction
P35813PPM1AProtein phosphatase 2C alphaT55260SwissTargetPrediction
Q15393SF3B3Splicing factor 3B subunit 3T96723SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T59328DI0030Angina pectoris[ICD-11: BA40]P00533EGFR
T59328DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00533EGFR
T59328DI0095Colorectal cancer[ICD-11: 2B91]P00533EGFR
T59328DI0121Diabetic foot ulcer[ICD-11: BD54]P00533EGFR
T59328DI0220Ischemia[ICD-11: 8B10-8B11]P00533EGFR
T59328DI0238Lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0303Non-small-cell lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0361Renal cell carcinoma[ICD-11: 2C90]P00533EGFR
T59328DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00533EGFR
T59328DI0420Unspecific body region injury[ICD-11: ND56]P00533EGFR
T57392DI0214Insomnia[ICD-11: 7A00-7A0Z]P10635CYP2D6
T98397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04818TYMS
T98397DI0395Stomach cancer[ICD-11: 2B72]P04818TYMS
T67162DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P14416DRD2
T67162DI0025Alzheimer disease[ICD-11: 8A20]P14416DRD2
T67162DI0037Asthma[ICD-11: CA23]P14416DRD2
T67162DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P14416DRD2
T67162DI0051Bipolar disorder[ICD-11: 6A60]P14416DRD2
T67162DI0063Breathing abnormality[ICD-11: MD11]P14416DRD2
T67162DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P14416DRD2
T67162DI0073Cerebral ischaemia[ICD-11: 8B1Z]P14416DRD2
T67162DI0117Depression[ICD-11: 6A70-6A7Z]P14416DRD2
T67162DI0124Digestive system disease[ICD-11: DE2Z]P14416DRD2
T67162DI0137Essential hypertension[ICD-11: BA00]P14416DRD2
T67162DI0142Faecal incontinence[ICD-11: ME07]P14416DRD2
T67162DI0156Gangrene[ICD-11: MC85]P14416DRD2
T67162DI0166Glaucoma[ICD-11: 9C61]P14416DRD2
T67162DI0175Heart failure[ICD-11: BD10-BD1Z]P14416DRD2
T67162DI0185Hyperaemia[ICD-11: 9A61-9B7Y]P14416DRD2
T67162DI0190Hypertension[ICD-11: BA00-BA04]P14416DRD2
T67162DI0196Hypotension[ICD-11: BA20-BA21]P14416DRD2
T67162DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]P14416DRD2
T67162DI0214Insomnia[ICD-11: 7A00-7A0Z]P14416DRD2
T67162DI0222Itching[ICD-11: 1F28-1G07]P14416DRD2
T67162DI0264Migraine[ICD-11: 8A80]P14416DRD2
T67162DI0293Nausea/vomiting[ICD-11: MD90]P14416DRD2
T67162DI0324Pain[ICD-11: MG30-MG3Z]P14416DRD2
T67162DI0331Parkinsonism[ICD-11: 8A00]P14416DRD2
T67162DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P14416DRD2
T67162DI0340Postpartum haemorrhage[ICD-11: JA43]P14416DRD2
T67162DI0354Psychotic disorder[ICD-11: 6A20-6A25]P14416DRD2
T67162DI0356Pulmonary hypertension[ICD-11: BB01]P14416DRD2
T67162DI0370Schizophrenia[ICD-11: 6A20]P14416DRD2
T67162DI0396Substance abuse[ICD-11: 6C40]P14416DRD2
T67162DI0408Thyrotoxicosis[ICD-11: 5A02]P14416DRD2
T67162DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P14416DRD2
T54771DI0120Diabetes mellitus[ICD-11: 5A10]P13866SLC5A1
T54771DI0175Heart failure[ICD-11: BD10-BD1Z]P13866SLC5A1
T54771DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P13866SLC5A1
T76685DI0031Anorexia nervosa[ICD-11: 6B80]P21554CNR1
T76685DI0214Insomnia[ICD-11: 7A00-7A0Z]P21554CNR1
T76685DI0308Obesity[ICD-11: 5B80-5B81]P21554CNR1
T32060DI0009Acute diabete complication[ICD-11: 5A2Y]P28223HTR2A
T32060DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P28223HTR2A
T32060DI0073Cerebral ischaemia[ICD-11: 8B1Z]P28223HTR2A
T32060DI0270Mood disorder[ICD-11: 6A60-6E23]P28223HTR2A
T32060DI0331Parkinsonism[ICD-11: 8A00]P28223HTR2A
T32060DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28223HTR2A
T32060DI0370Schizophrenia[ICD-11: 6A20]P28223HTR2A
T31204DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P41595HTR2B
T31204DI0117Depression[ICD-11: 6A70-6A7Z]P41595HTR2B
T31204DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P41595HTR2B
T31204DI0354Psychotic disorder[ICD-11: 6A20-6A25]P41595HTR2B
T11448DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P08913ADRA2A
T11448DI0317Opioid use disorder[ICD-11: 6C43]P08913ADRA2A
T11448DI0396Substance abuse[ICD-11: 6C40]P08913ADRA2A
T16691DI0025Alzheimer disease[ICD-11: 8A20]P50406HTR6
T16691DI0370Schizophrenia[ICD-11: 6A20]P50406HTR6
T34234DI0083Chronic kidney disease[ICD-11: GB61]P11473VDR
T34234DI0171Hair/hair growth developmental defect[ICD-11: LC30]P11473VDR
T34234DI0189Hyper-parathyroidism[ICD-11: 5A51]P11473VDR
T34234DI0195Hypo-parathyroidism[ICD-11: 5A50]P11473VDR
T34234DI0266Mineral deficiency[ICD-11: 5B5K]P11473VDR
T34234DI0351Psoriasis[ICD-11: EA90]P11473VDR
T34234DI0437Vitamin deficiency[ICD-11: 5B55-5B5F]P11473VDR
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T53381DI0166Glaucoma[ICD-11: 9C61]P25100ADRA1D
T53381DI0175Heart failure[ICD-11: BD10-BD1Z]P25100ADRA1D
T53381DI0190Hypertension[ICD-11: BA00-BA04]P25100ADRA1D
T53381DI0348Prostate hyperplasia[ICD-11: GA90]P25100ADRA1D
T53381DI0378Sexual dysfunction[ICD-11: HA00-HA01]P25100ADRA1D
T53381DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P25100ADRA1D
T87023DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P25105PTAFR
T58992DI0059Bowel habit change[ICD-11: ME05]P41143OPRD1
T58992DI0218Irritable bowel syndrome[ICD-11: DD91]P41143OPRD1
T58992DI0324Pain[ICD-11: MG30-MG3Z]P41143OPRD1
T25307DI0042Autoimmune disease[ICD-11: 4A40-4A45]P51449RORC
T25307DI0107Crohn disease[ICD-11: DD70]P51449RORC
T25307DI0238Lung cancer[ICD-11: 2C25]P51449RORC
T25307DI0275Multiple sclerosis[ICD-11: 8A40]P51449RORC
T25307DI0351Psoriasis[ICD-11: EA90]P51449RORC
T25307DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P51449RORC
T09826DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P11387TOP1
T09826DI0095Colorectal cancer[ICD-11: 2B91]P11387TOP1
T09826DI0238Lung cancer[ICD-11: 2C25]P11387TOP1
T09826DI0321Ovarian cancer[ICD-11: 2C73]P11387TOP1
T09826DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11387TOP1
T92609DI0190Hypertension[ICD-11: BA00-BA04]P35348ADRA1A
T92609DI0348Prostate hyperplasia[ICD-11: GA90]P35348ADRA1A
T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1
T99204DI0320Osteoarthritis[ICD-11: FA00-FA05]P49810PSEN2
T99204DI0380Shoulder lesion[ICD-11: FB53]P49810PSEN2
T99204DI0390Soft tissue disorder[ICD-11: FB56]P49810PSEN2
T29130DI0351Psoriasis[ICD-11: EA90]P40763STAT3
T41580DI0396Substance abuse[ICD-11: 6C40]P18089ADRA2B
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
T31621DI0005Acne vulgaris[ICD-11: ED80]P09038FGF2
T37693DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34972CNR2
T37693DI0214Insomnia[ICD-11: 7A00-7A0Z]P34972CNR2
T49898DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06493CDK1
T49898DI0238Lung cancer[ICD-11: 2C25]P06493CDK1
T49898DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P06493CDK1
T49898DI0250Mature B-cell lymphoma[ICD-11: 2A85]P06493CDK1
T49898DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06493CDK1
T40800DI0068Cardiac arrhythmia[ICD-11: BC9Z]P05023ATP1A1
T40800DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P05023ATP1A1
T40800DI0101Corneal disease[ICD-11: 9A76-9A78]P05023ATP1A1
T40800DI0175Heart failure[ICD-11: BD10-BD1Z]P05023ATP1A1
T40800DI0186Hyperhidrosis[ICD-11: EE00]P05023ATP1A1
T40800DI0243Malaria[ICD-11: 1F40-1F45]P05023ATP1A1
T40800DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P05023ATP1A1
T50269DI0411Tonus and reflex abnormality[ICD-11: MB47]P23415GLRA1
T55285DI0411Tonus and reflex abnormality[ICD-11: MB47]P48167GLRB
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
T72038DI0190Hypertension[ICD-11: BA00-BA04]P17931LGALS3
T72038DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P17931LGALS3
T72038DI0252Melanoma[ICD-11: 2C30]P17931LGALS3
T72038DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]P17931LGALS3
T72038DI0351Psoriasis[ICD-11: EA90]P17931LGALS3
T52790DI0218Irritable bowel syndrome[ICD-11: DD91]P21452TACR2
T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A
T96723DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q15393SF3B3
T96723DI0085Chronic myelomonocytic leukaemia[ICD-11: 2A40]Q15393SF3B3
T96723DI0284Myelodysplastic syndrome[ICD-11: 2A37]Q15393SF3B3

Copyright © 2025