Herniarin



Compound IDCDAMM01852
Common nameHerniarin
IUPAC name7-methoxychromen-2-one
Molecular formulaC10H8O3

Experimental data

Retention time10.73
Adduct[M+NH4]+
Actual mz194.081
Theoretical mz194.081
Error2.97
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.5762

Identifiers and class information

Inchi keyLIIALPBMIOVAHH-UHFFFAOYSA-N
SmilesO=C1OC=2C=C(OC)C=CC2C=C1
SuperclassPhenylpropanoids and polyketides
ClassCoumarins and derivatives

Plant source

  • Curcuma longa L.

    • 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)1
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)0
    Molecular weight (mol_MW)176.171
    Computed dipole moment(dipole)7.8
    Total solvent accessible surface area (SASA)369.936
    Hydrophobic component of SASA (FOSA)93.275
    Hydrophilic component of SASA (FISA)72.004
    Pie component of the SASA (PISA)204.657
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)589.756
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)3.25
    Free energy of solvation of dipole (dip^2/V)0.103167
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.919362
    Predicted polarizability in cubic angstroms (QPpolrz)18.76
    Predicted hexadecane/gas partition coefficient (QPlogPC16)5.791
    Predicted octanol/gas partition coefficient (QPlogPoct)8.817
    Predicted water/gas partition coefficient (QPlogPw)5.472
    Predicted octanol/water partition coefficient (QPlogPo/w)1.06
    Predicted aqueous solubility (QPlogS)-1.441
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.906
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.813
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2056.3
    Predicted brain/blood partition coefficient (QPlogBB)-0.065
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1078.35
    Predicted skin permeability, log Kp (QPlogKp)-2.03
    PM3 calculated ionization potential (IP(ev))9.273
    PM3 calculated electron affinity (EA(eV))0.911
    Number of likely metabolic reactions (#metab)1
    Prediction of binding to human serum albumin (QPlogKhsa)-0.582
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)92.451
    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)48.88
    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
    P00533EGFREpidermal growth factor receptor erbB1T59328SwissTargetPrediction
    P22303ACHEAcetylcholinesteraseT30082SEA
    O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction and SEA
    Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction and SEA
    P21917DRD4Dopamine D4 receptorT24983SEA
    P21397MAOAMonoamine oxidase AT83875SEA
    P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction and SEA
    P05067APPBeta amyloid A4 proteinT87024SEA
    P00918CA2Carbonic anhydrase IIT20401SEA
    P16083NQO2Quinone reductase 2T75498SEA
    P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
    Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
    P43166CA7Carbonic anhydrase VIIT37541SwissTargetPrediction and SEA
    P23280CA6Carbonic anhydrase VIT06569SwissTargetPrediction and SEA
    Q9ULX7CA14Carbonic anhydrase XIVT31992SwissTargetPrediction and SEA
    P22748CA4Carbonic anhydrase IVT53378SwissTargetPrediction and SEA
    P27338MAOBMonoamine oxidase BT83011SEA
    P15538CYP11B1Cytochrome P450 11B1T84621SEA
    P19099CYP11B2Cytochrome P450 11B2T59056SEA
    P42330AKR1C3Aldo-keto-reductase family 1 member C3T60857SEA
    P11926ODC1Ornithine decarboxylaseT60366SEA
    P06401PGRProgesterone receptorT22939SEA
    P18405SRD5A1Steroid 5-alpha-reductase 1T70309SEA
    P11511CYP19A1Cytochrome P450 19A1T13260SEA
    P08183ABCB1P-glycoprotein 1T25258SEA
    P06276BCHEButyrylcholinesteraseT99799SEA
    P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
    P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
    P05186ALPLAlkaline phosphatase, tissue-nonspecific isozymeT09538SEA
    P49759CLK1Dual specificty protein kinase CLK1T46685SEA
    P48039MTNR1AMelatonin receptor 1AT97613SEA
    P49286MTNR1BMelatonin receptor 1BT48268SEA
    P14091CTSECathepsin ET16891SEA
    P60568IL2Interleukin-2T61698SEA
    P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA
    Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SEA
    O14980XPO1Exportin-1T51407SEA
    Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
    P08236GUSBBeta-glucuronidaseT96413SEA
    P22460KCNA5Voltage-gated potassium channel subunit Kv1.5T17569SEA
    P22001KCNA3Voltage-gated potassium channel subunit Kv1.3T76914SEA
    Q16678CYP1B1Cytochrome P450 1B1T92521SEA
    Q92952KCNN1Small conductance calcium-activated potassium channel protein 1T11911SEA
    Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
    P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA
    P41235HNF4AHepatocyte nuclear factor 4-alphaT15514SEA
    Q9Y256RCE1Prenyl protein specific proteaseT10756SEA
    Q96RI0F2RL3Proteinase activated receptor 4T30414SEA
    Q9UJ67APAF1Caterpiller protein 1.1T08499SEA
    Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
    O75884RBBP9Putative hydrolase RBBP9T12084SEA
    Q9H2S1KCNN2Small conductance calcium-activated potassium channel protein 2T86271SEA
    Q9H4B7TUBB1Tubulin beta-1 chainT84397SEA
    P49862KLK7Kallikrein-7T79155SEA
    O15427SLC16A3Monocarboxylate transporter 4T31788SEA
    Q7RTX1TAS1R1Taste receptorT41263SEA
    P43354NR4A2Orphan nuclear receptor NURR1T67163SEA
    Q96HK3CALMCalmodulinT39610SEA
    Q9UK17KCND3Voltage-gated potassium channel Kv4.3T74500SEA
    Q09470KCNA1Voltage-gated potassium channel Kv1.1T85272SEA
    Q96RP8KCNA7Voltage-gated potassium channel Kv1.7T84737SEA
    P22459KCNA4Voltage-gated A-type potassium channelT15665SEA
    P16389KCNA2Voltage-gated potassium channel Kv1.2T19492SEA
    Q02880TOP2BDNA topoisomerase II betaT85733SEA

    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
    T30082DI0025Alzheimer disease[ICD-11: 8A20]P22303ACHE
    T30082DI0166Glaucoma[ICD-11: 9C61]P22303ACHE
    T30082DI0282Myasthenia gravis[ICD-11: 8C6Y]P22303ACHE
    T30082DI0313Oesophageal/gastroduodenal disorder[ICD-11: DD90]P22303ACHE
    T30082DI0332Pediculosis[ICD-11: 1G00]P22303ACHE
    T30082DI0421Unspecific substance harmful effect[ICD-11: NE6Z]P22303ACHE
    T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
    T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
    T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
    T24983DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21917DRD4
    T24983DI0370Schizophrenia[ICD-11: 6A20]P21917DRD4
    T83875DI0117Depression[ICD-11: 6A70-6A7Z]P21397MAOA
    T83875DI0331Parkinsonism[ICD-11: 8A00]P21397MAOA
    T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
    T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
    T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
    T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
    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
    T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
    T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
    T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
    T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
    T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
    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
    T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
    T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
    T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
    T83011DI0115Dementia[ICD-11: 6D80-6D8Z]P27338MAOB
    T83011DI0117Depression[ICD-11: 6A70-6A7Z]P27338MAOB
    T83011DI0190Hypertension[ICD-11: BA00-BA04]P27338MAOB
    T83011DI0243Malaria[ICD-11: 1F40-1F45]P27338MAOB
    T83011DI0264Migraine[ICD-11: 8A80]P27338MAOB
    T83011DI0331Parkinsonism[ICD-11: 8A00]P27338MAOB
    T84621DI0062Breast cancer[ICD-11: 2C60-2C6Y]P15538CYP11B1
    T84621DI0108Cushing syndrome[ICD-11: 5A70]P15538CYP11B1
    T59056DI0190Hypertension[ICD-11: BA00-BA04]P19099CYP11B2
    T60857DI0145Female pelvic pain[ICD-11: GA34]P42330AKR1C3
    T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
    T22939DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06401PGR
    T22939DI0100Contraceptive management[ICD-11: QA21]P06401PGR
    T22939DI0255Menstrual cycle bleeding disorder[ICD-11: GA20]P06401PGR
    T22939DI0344Preterm labour/delivery[ICD-11: JB00]P06401PGR
    T22939DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06401PGR
    T70309DI0347Prostate disease[ICD-11: GA91]P18405SRD5A1
    T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
    T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
    T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
    T99799DI0324Pain[ICD-11: MG30-MG3Z]P06276BCHE
    T99799DI0411Tonus and reflex abnormality[ICD-11: MB47]P06276BCHE
    T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
    T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
    T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
    T09538DI0164Genetic prion disease[ICD-11: 8E02]P05186ALPL
    T09538DI0330Parasitic infection[ICD-11: 1D0Y-1G2Z]P05186ALPL
    T97613DI0214Insomnia[ICD-11: 7A00-7A0Z]P48039MTNR1A
    T48268DI0214Insomnia[ICD-11: 7A00-7A0Z]P49286MTNR1B
    T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
    T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
    T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1
    T51407DI0234Liposarcoma[ICD-11: 2B59]O14980XPO1
    T51407DI0274Multiple myeloma[ICD-11: 2A83]O14980XPO1
    T51407DI0395Stomach cancer[ICD-11: 2B72]O14980XPO1
    T56556DI0218Irritable bowel syndrome[ICD-11: DD91]Q9UNQ0ABCG2
    T56556DI0366Rheumatoid arthritis[ICD-11: FA20]Q9UNQ0ABCG2
    T96413DI0242Lysosomal disease[ICD-11: 5C56]P08236GUSB
    T17569DI0030Angina pectoris[ICD-11: BA40]P22460KCNA5
    T76914DI0198Idiopathic inflammatory myopathy[ICD-11: 4A41]P22001KCNA3
    T76914DI0351Psoriasis[ICD-11: EA90]P22001KCNA3
    T76914DI0352Psoriatic arthritis[ICD-11: FA21]P22001KCNA3
    T11911DI0285Myelopathy[ICD-11: 8B42]Q92952KCNN1
    T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
    T70518DI0037Asthma[ICD-11: CA23]P16152CBR1
    T08499DI0087Chronic pain[ICD-11: MG30]Q9UJ67APAF1
    T08499DI0167Gout[ICD-11: FA25]Q9UJ67APAF1
    T08499DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q9UJ67APAF1
    T08499DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UJ67APAF1
    T86271DI0285Myelopathy[ICD-11: 8B42]Q9H2S1KCNN2
    T84397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H4B7TUBB1
    T41263DI0078Cholera[ICD-11: 1A00]Q7RTX1TAS1R1
    T39610DI0068Cardiac arrhythmia[ICD-11: BC9Z]Q96HK3CALM
    T39610DI0243Malaria[ICD-11: 1F40-1F45]Q96HK3CALM
    T39610DI0370Schizophrenia[ICD-11: 6A20]Q96HK3CALM
    T74500DI0004Acidosis[ICD-11: 5C73]Q9UK17KCND3
    T85733DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q02880TOP2B
    T85733DI0076Chemoprotection[ICD-11: N.A.]Q02880TOP2B

    Copyright © 2025