trans-Piceid



Compound IDCDAMM00177
Common nametrans-Piceid
IUPAC name(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formulaC20H22O8

Experimental data

Retention time52.02
Adduct[M+K]+
Actual mz429.095
Theoretical mz429.095
Error1.81
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.0131

Identifiers and class information

Inchi keyHSTZMXCBWJGKHG-CUYWLFDKSA-N
SmilesC1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
SuperclassPhenylpropanoids and polyketides
ClassStilbenes

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)12
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)390.389
Computed dipole moment(dipole)4.151
Total solvent accessible surface area (SASA)670.294
Hydrophobic component of SASA (FOSA)125.883
Hydrophilic component of SASA (FISA)273.69
Pie component of the SASA (PISA)270.721
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1182.08
Number of hydrogen bond donors (donorHB)6
Number of hydrogen bond acceptors (accptHB)10.75
Free energy of solvation of dipole (dip^2/V)0.014575
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0392843
Globularity descriptor (glob)0.806613
Predicted polarizability in cubic angstroms (QPpolrz)36.033
Predicted hexadecane/gas partition coefficient (QPlogPC16)14.409
Predicted octanol/gas partition coefficient (QPlogPoct)26.949
Predicted water/gas partition coefficient (QPlogPw)21.765
Predicted octanol/water partition coefficient (QPlogPo/w)0.138
Predicted aqueous solubility (QPlogS)-2.854
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.551
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.952
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)25.148
Predicted brain/blood partition coefficient (QPlogBB)-2.964
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)9.236
Predicted skin permeability, log Kp (QPlogKp)-4.458
PM3 calculated ionization potential (IP(ev))8.467
PM3 calculated electron affinity (EA(eV))0.442
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)-0.74
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)39.86
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)147.627
Number of nitrogen and oxygen atoms (#NandO)8
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
O43570CA12Carbonic anhydrase XIIT16987SEA
Q16790CA9Carbonic anhydrase IXT64567SEA
P00915CA1Carbonic anhydrase IT13201SEA
P00918CA2Carbonic anhydrase IIT20401SEA
P16083NQO2Quinone reductase 2T75498SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P22748CA4Carbonic anhydrase IVT53378SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P11387TOP1DNA topoisomerase IT09826SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
Q9Y251HPSEHeparanaseT47623SEA
P52789HK2Hexokinase type IIT96685SEA
P01112HRASTransforming protein p21/H-Ras-1T71081SEA
P60568IL2Interleukin-2T61698SEA
P16455MGMT6-O-methylguanine-DNA methyltransferaseT24587SEA
P17931LGALS3Galectin-3T72038SEA
P04746AMY2APancreatic alpha-amylaseT86918SEA
P14679TYRTyrosinaseT97035SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P63316TNNC1Troponin, cardiac muscleT12966SEA
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
P01111NRASGTPase NRasT35486SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA
P19429TNNI3Cardiac troponin IT20186SEA
P45379TNNT2Cardiac muscle troponin TT05887SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
T75498DI0214Insomnia[ICD-11: 7A00-7A0Z]P16083NQO2
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
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
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
T47623DI0020African trypanosomiasis[ICD-11: 1F51]Q9Y251HPSE
T47623DI0310Ocular disease[ICD-11: N.A.]Q9Y251HPSE
T96685DI0133Epidermal dysplasias[ICD-11: EK90]P52789HK2
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
T24587DI0369Sarcoma[ICD-11: 2A60-2C35]P16455MGMT
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
T86918DI0110Cystic fibrosis[ICD-11: CA25]P04746AMY2A
T86918DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P04746AMY2A
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T12966DI0006Acquired cutaneous blood vessel malformation[ICD-11: EF20]P63316TNNC1
T12966DI0175Heart failure[ICD-11: BD10-BD1Z]P63316TNNC1
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
T35486DI0095Colorectal cancer[ICD-11: 2B91]P01111NRAS
T35486DI0172Head and neck cancer[ICD-11: 2D42]P01111NRAS
T35486DI0238Lung cancer[ICD-11: 2C25]P01111NRAS
T35486DI0326Pancreatic cancer[ICD-11: 2C10]P01111NRAS
T35486DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P01111NRAS
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1

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