Coniferyl alcohol



Compound IDCDAMM01377
Common nameConiferyl alcohol
IUPAC name4-(3-hydroxyprop-1-enyl)-2-methoxyphenol
Molecular formulaC10H12O3

Experimental data

Retention time8
Adduct[M+K]+
Actual mz219.043
Theoretical mz219.042
Error2.93
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.227

Identifiers and class information

Inchi keyJMFRWRFFLBVWSI-NSCUHMNNSA-N
SmilesOC1=CC=C(C=CCO)C=C1OC
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)5
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)180.203
Computed dipole moment(dipole)3.01
Total solvent accessible surface area (SASA)414.41
Hydrophobic component of SASA (FOSA)179.077
Hydrophilic component of SASA (FISA)103.658
Pie component of the SASA (PISA)131.675
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)661.224
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)3.2
Free energy of solvation of dipole (dip^2/V)0.0137043
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0109203
Globularity descriptor (glob)0.885728
Predicted polarizability in cubic angstroms (QPpolrz)18.355
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.409
Predicted octanol/gas partition coefficient (QPlogPoct)10.168
Predicted water/gas partition coefficient (QPlogPw)7.295
Predicted octanol/water partition coefficient (QPlogPo/w)1.372
Predicted aqueous solubility (QPlogS)-1.358
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.979
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.009
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1030.18
Predicted brain/blood partition coefficient (QPlogBB)-0.619
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)510.869
Predicted skin permeability, log Kp (QPlogKp)-2.486
PM3 calculated ionization potential (IP(ev))8.495
PM3 calculated electron affinity (EA(eV))0.101
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.427
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)88.904
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)51.669
Number of nitrogen and oxygen atoms (#NandO)3
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
O43570CA12Carbonic anhydrase XIIT16987SEA
Q16790CA9Carbonic anhydrase IXT64567SEA
Q07820MCL1Induced myeloid leukemia cell differentiation protein Mcl-1T14912SEA
P02766TTRTransthyretinT86462SEA
P05067APPBeta amyloid A4 proteinT87024SEA
P16083NQO2Quinone reductase 2T75498SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
Q15125EBPAnti-estrogen binding site (AEBS)T25317SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P05164MPOMyeloperoxidaseT23471SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
Q8NER1TRPV1Vanilloid receptorT83193SEA
O14684PTGESProstaglandin E synthaseT02562SEA
P29350PTPN6Protein-tyrosine phosphatase 1CT98264SEA
Q7Z2W7TRPM8Transient receptor potential cation channel subfamily M member 8T41955SEA
P09917ALOX5Arachidonate 5-lipoxygenaseT00140SEA
P13726F3Coagulation factor VII/tissue factorT72702SEA
P56817BACE1Beta-secretase 1T79031SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SEA
P11388TOP2ADNA topoisomerase II alphaT17048SEA
Q09472EP300Histone acetyltransferase p300T25956SEA
P08581METHepatocyte growth factor receptorT40474SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P10636MAPTMicrotubule-associated protein tauT45593SEA
Q04760GLO1Glyoxalase IT88285SEA
P30281CCND3Cyclin-dependent kinase 4/cyclin DT72507SEA
P19438TNFRSF1ATumor necrosis factor receptor R1T86552SEA
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
Q9H4B7TUBB1Tubulin beta-1 chainT84397SEA
P41586ADCYAP1R1Pituitary adenylate cyclase-activating polypeptide type I receptorT92185SEA
Q15466NR0B2Nuclear receptor subfamily 0 group B member 2T89859SEA
P11717IGF2RInsulin-like growth factor II receptorT59550SEA
Q5T7T8COX1Prostaglandin G/H synthase 1T60529SEA
P01100FOSProto-oncogene c-FosT28025SEA
Q9NR20DYRK4Dual-specificity tyrosine-phosphorylation regulated kinase 4T20542SEA
Q8N183NDUFAF2HUMAN NADH:ubiquinone oxidoreductase complex assembly factor 2T01453SEA
Q9P0J0NDUFA13Mitochondrial complex IT82391SEA
Q9Y6M9NDUFB9HUMAN NADH:ubiquinone oxidoreductase subunit B9T01465SEA
Q8N183NDUFAF2HUMAN NADH:ubiquinone oxidoreductase complex assembly factor 2T01453SEA
P03897MT-ND3NADH dehydrogenaseT77195SEA
O75751EMTHOrganic cation transporter 3T55948SEA

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
T14912DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q07820MCL1
T14912DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q07820MCL1
T14912DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q07820MCL1
T14912DI0252Melanoma[ICD-11: 2C30]Q07820MCL1
T14912DI0274Multiple myeloma[ICD-11: 2A83]Q07820MCL1
T14912DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q07820MCL1
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
T75498DI0214Insomnia[ICD-11: 7A00-7A0Z]P16083NQO2
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T23471DI0229Left ventricular failure[ICD-11: BD11]P05164MPO
T23471DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P05164MPO
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T83193DI0163General pain disorder[ICD-11: 8E43]Q8NER1TRPV1
T02562DI0025Alzheimer disease[ICD-11: 8A20]O14684PTGES
T41955DI0422Upper respiratory tract disorder[ICD-11: CA0Z]Q7Z2W7TRPM8
T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
T72702DI0075Cervical cancer[ICD-11: 2C77]P13726F3
T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
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
T40474DI0238Lung cancer[ICD-11: 2C25]P08581MET
T40474DI0303Non-small-cell lung cancer[ICD-11: 2C25]P08581MET
T40474DI0407Thyroid cancer[ICD-11: 2D10]P08581MET
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
T92185DI0264Migraine[ICD-11: 8A80]P41586ADCYAP1R1
T59550DI0146Fibrosis[ICD-11: GA14-GC01]P11717IGF2R
T59550DI0368Sarcoidosis[ICD-11: 4B20]P11717IGF2R
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
T82391DI0069Cardiomyopathy[ICD-11: BC43]Q9P0J0NDUFA13
T77195DI0331Parkinsonism[ICD-11: 8A00]P03897MT-ND3

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