5-Hydroxyconiferyl alcohol



Compound IDCDAMM02370
Common name5-Hydroxyconiferyl alcohol
IUPAC name5-(3-hydroxyprop-1-enyl)-3-methoxybenzene-1,2-diol
Molecular formulaC10H12O4

Experimental data

Retention time0.44
Adduct[2M+H]+
Actual mz393.154
Theoretical mz393.155
Error3.25
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.0062

Identifiers and class information

Inchi keyNPNAJGCZQBQWQZ-NSCUHMNNSA-N
SmilesOC=1C=C(C=CCO)C=C(OC)C1O
SuperclassBenzenoids
ClassPhenols

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)6
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)196.202
Computed dipole moment(dipole)4.526
Total solvent accessible surface area (SASA)425.759
Hydrophobic component of SASA (FOSA)179.009
Hydrophilic component of SASA (FISA)150.239
Pie component of the SASA (PISA)96.51
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)683.119
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)3.95
Free energy of solvation of dipole (dip^2/V)0.029992
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0160692
Globularity descriptor (glob)0.881047
Predicted polarizability in cubic angstroms (QPpolrz)18.253
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.911
Predicted octanol/gas partition coefficient (QPlogPoct)12.346
Predicted water/gas partition coefficient (QPlogPw)9.383
Predicted octanol/water partition coefficient (QPlogPo/w)0.714
Predicted aqueous solubility (QPlogS)-1.642
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.005
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.917
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)372.547
Predicted brain/blood partition coefficient (QPlogBB)-1.088
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)170.156
Predicted skin permeability, log Kp (QPlogKp)-3.372
PM3 calculated ionization potential (IP(ev))8.486
PM3 calculated electron affinity (EA(eV))0.14
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-0.568
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)77.148
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)73.076
Number of nitrogen and oxygen atoms (#NandO)4
Number of violations of Lipinski’s rule of five (RuleOfFive)0
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
P05067APPBeta amyloid A4 proteinT87024SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
P05164MPOMyeloperoxidaseT23471SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P29350PTPN6Protein-tyrosine phosphatase 1CT98264SEA
P09917ALOX5Arachidonate 5-lipoxygenaseT00140SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SEA
P11388TOP2ADNA topoisomerase II alphaT17048SEA
Q09472EP300Histone acetyltransferase p300T25956SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P10636MAPTMicrotubule-associated protein tauT45593SEA
Q04760GLO1Glyoxalase IT88285SEA
P19438TNFRSF1ATumor necrosis factor receptor R1T86552SEA
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
Q9H4B7TUBB1Tubulin beta-1 chainT84397SEA
P11717IGF2RInsulin-like growth factor II receptorT59550SEA
P01100FOSProto-oncogene c-FosT28025SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T23471DI0229Left ventricular failure[ICD-11: BD11]P05164MPO
T23471DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P05164MPO
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T17048DI0012Acute myeloid leukaemia[ICD-11: 2A60]P11388TOP2A
T17048DI0225Kaposi sarcoma[ICD-11: 2B57]P11388TOP2A
T17048DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11388TOP2A
T25956DI0346Prostate cancer[ICD-11: 2C82]Q09472EP300
T25956DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q09472EP300
T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
T45593DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10636MAPT
T45593DI0025Alzheimer disease[ICD-11: 8A20]P10636MAPT
T45593DI0265Mild neurocognitive disorder[ICD-11: 6D71]P10636MAPT
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T86552DI0060Brain cancer[ICD-11: 2A00]P19438TNFRSF1A
T86552DI0321Ovarian cancer[ICD-11: 2C73]P19438TNFRSF1A
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
T84397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H4B7TUBB1
T59550DI0146Fibrosis[ICD-11: GA14-GC01]P11717IGF2R
T59550DI0368Sarcoidosis[ICD-11: 4B20]P11717IGF2R

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