Longistylin C



Compound IDCDAMM02483
Common nameLongistylin C
IUPAC name2-methoxy-1-(3-methylbut-2-enyl)-4-(2-phenylethenyl)benzene
Molecular formulaC20H22O

Experimental data

Retention time14.98
Adduct[M+NH4]+
Actual mz296.2
Theoretical mz296.201
Error2.78
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.2178

Identifiers and class information

Inchi keyHPQIYBHUJSJOMV-KHPPLWFESA-N
SmilesO(C1=CC(C=CC=2C=CC=CC2)=CC=C1CC=C(C)C)C
SuperclassPhenylpropanoids and polyketides
ClassStilbenes

Pharmacokinetic properties

Number of descriptor values(#stars)5
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)1
Molecular weight (mol_MW)278.393
Computed dipole moment(dipole)1.116
Total solvent accessible surface area (SASA)601.792
Hydrophobic component of SASA (FOSA)278.981
Hydrophilic component of SASA (FISA)0
Pie component of the SASA (PISA)322.811
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1051.35
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)0.75
Free energy of solvation of dipole (dip^2/V)0.0011856
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.830903
Predicted polarizability in cubic angstroms (QPpolrz)35.151
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.231
Predicted octanol/gas partition coefficient (QPlogPoct)11.32
Predicted water/gas partition coefficient (QPlogPw)2.778
Predicted octanol/water partition coefficient (QPlogPo/w)5.842
Predicted aqueous solubility (QPlogS)-8.115
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.115
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.808
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9906.04
Predicted brain/blood partition coefficient (QPlogBB)0.408
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)5899.29
Predicted skin permeability, log Kp (QPlogKp)0.194
PM3 calculated ionization potential (IP(ev))8.608
PM3 calculated electron affinity (EA(eV))0.557
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)1.215
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
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)5.431
Number of nitrogen and oxygen atoms (#NandO)1
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
P02766TTRTransthyretinT86462SEA
P05067APPBeta amyloid A4 proteinT87024SEA
P16083NQO2Quinone reductase 2T75498SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
P27338MAOBMonoamine oxidase BT83011SEA
P42330AKR1C3Aldo-keto-reductase family 1 member C3T60857SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
O14684PTGESProstaglandin E synthaseT02562SEA
P29350PTPN6Protein-tyrosine phosphatase 1CT98264SEA
P09917ALOX5Arachidonate 5-lipoxygenaseT00140SEA
P06276BCHEButyrylcholinesteraseT99799SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
Q15722LTB4RLeukotriene B4 receptor 1T59626SEA
P11388TOP2ADNA topoisomerase II alphaT17048SEA
Q09472EP300Histone acetyltransferase p300T25956SEA
P47712PLA2G4ACytosolic phospholipase A2T14834SEA
O14980XPO1Exportin-1T51407SEA
Q9UNQ0ABCG2ATP-binding cassette sub-family G member 2T56556SEA
Q07973CYP24A1Cytochrome P450 24A1T92458SEA
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
O43826SLC37A4Glucose-6-phosphate translocaseT47306SEA
P11717IGF2RInsulin-like growth factor II receptorT59550SEA
Q5T7T8COX1Prostaglandin G/H synthase 1T60529SEA
Q7RTX1TAS1R1Taste receptorT41263SEA
P01100FOSProto-oncogene c-FosT28025SEA
Q9NZQ8TRPM5Long transient receptor potential channel 5T85545SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
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
T60857DI0145Female pelvic pain[ICD-11: GA34]P42330AKR1C3
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T02562DI0025Alzheimer disease[ICD-11: 8A20]O14684PTGES
T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
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
T59626DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]Q15722LTB4R
T59626DI0355Pulmonary disease[ICD-11: 1B10-1F85]Q15722LTB4R
T59626DI0361Renal cell carcinoma[ICD-11: 2C90]Q15722LTB4R
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
T14834DI0039Atopic eczema[ICD-11: EA80]P47712PLA2G4A
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
T92458DI0351Psoriasis[ICD-11: EA90]Q07973CYP24A1
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
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
T41263DI0078Cholera[ICD-11: 1A00]Q7RTX1TAS1R1

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