Eryvarin E



Compound IDCDAMM01106
Common nameEryvarin E
IUPAC name9-methoxy-2,10-bis(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromen-3-ol
Molecular formulaC26H28O4

Experimental data

Retention time16.17
Adduct[M+H]+
Actual mz405.2
Theoretical mz405.206
Error15
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9797

Identifiers and class information

Inchi keyNEMBSOAQFIXBRX-UHFFFAOYSA-N
SmilesOC=1C=C2OCC3=C(OC4=C3C=CC(OC)=C4CC=C(C)C)C2=CC1CC=C(C)C
SuperclassPhenylpropanoids and polyketides
ClassIsoflavonoids

Pharmacokinetic properties

Number of descriptor values(#stars)4
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)0
Molecular weight (mol_MW)404.505
Computed dipole moment(dipole)2.451
Total solvent accessible surface area (SASA)722.079
Hydrophobic component of SASA (FOSA)499.801
Hydrophilic component of SASA (FISA)40.682
Pie component of the SASA (PISA)181.596
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1345.68
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)2.75
Free energy of solvation of dipole (dip^2/V)0.0044639
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0038084
Globularity descriptor (glob)0.816347
Predicted polarizability in cubic angstroms (QPpolrz)45.582
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.513
Predicted octanol/gas partition coefficient (QPlogPoct)17.561
Predicted water/gas partition coefficient (QPlogPw)5.819
Predicted octanol/water partition coefficient (QPlogPo/w)6.535
Predicted aqueous solubility (QPlogS)-7.463
Conformation-independent predicted aqueous solubility (CIQPlogS)-7.303
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.37
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4074.89
Predicted brain/blood partition coefficient (QPlogBB)-0.205
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2258.46
Predicted skin permeability, log Kp (QPlogKp)-1.053
PM3 calculated ionization potential (IP(ev))8.193
PM3 calculated electron affinity (EA(eV))0.583
Number of likely metabolic reactions (#metab)10
Prediction of binding to human serum albumin (QPlogKhsa)1.514
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)43.058
Number of nitrogen and oxygen atoms (#NandO)4
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P04054PLA2G1BPhospholipase A2 group 1BT31479SwissTargetPrediction
P11926ODC1Ornithine decarboxylaseT60366SEA
Q13547HDAC1Histone deacetylase 1T68547SwissTargetPrediction
O14965AURKASerine/threonine-protein kinase Aurora-AT87675SwissTargetPrediction
P21589NT5E5'-nucleotidaseT65116SwissTargetPrediction
P13497BMP1Bone morphogenetic protein 1T53350SwissTargetPrediction
P25105PTAFRPlatelet activating factor receptorT87023SwissTargetPrediction
P49356FNTBFarnesyl protein transferaseT13127SwissTargetPrediction
P49841GSK3BGlycogen synthase kinase-3 betaT70977SwissTargetPrediction
P08238HSP90AB1Heat shock protein HSP 90-betaT96623SwissTargetPrediction
P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction
P06493CDK1Cyclin-dependent kinase 1/cyclin B1T49898SwissTargetPrediction
P20839IMPDH1Inosine-5'-monophosphate dehydrogenase 1T40111SEA
O14980XPO1Exportin-1T51407SEA
P14679TYRTyrosinaseT97035SEA
P53609PGGT1BGeranylgeranyl transferase type IT76396SwissTargetPrediction
P21802FGFR2Fibroblast growth factor receptor 2T58454SwissTargetPrediction
Q9H4B7TUBB1Tubulin beta-1 chainT84397SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T31479DI0230Leishmaniasis[ICD-11: 1F54]P04054PLA2G1B
T31479DI0335Peroxisomal disease[ICD-11: 5C57]P04054PLA2G1B
T31479DI0367Rosacea[ICD-11: ED90]P04054PLA2G1B
T31479DI0398Synthesis disorder[ICD-11: 5C52-5C59]P04054PLA2G1B
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T68547DI0274Multiple myeloma[ICD-11: 2A83]Q13547HDAC1
T68547DI0283Mycosis fungoides[ICD-11: 2B01]Q13547HDAC1
T87675DI0009Acute diabete complication[ICD-11: 5A2Y]O14965AURKA
T87675DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14965AURKA
T65116DI0321Ovarian cancer[ICD-11: 2C73]P21589NT5E
T65116DI0326Pancreatic cancer[ICD-11: 2C10]P21589NT5E
T65116DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P21589NT5E
T87023DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P25105PTAFR
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
T70977DI0288Myotonic disorder[ICD-11: 8C71]P49841GSK3B
T96623DI0062Breast cancer[ICD-11: 2C60-2C6Y]P08238HSP90AB1
T96623DI0238Lung cancer[ICD-11: 2C25]P08238HSP90AB1
T96623DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P08238HSP90AB1
T96623DI0249Mature B-cell leukaemia[ICD-11: 2A82]P08238HSP90AB1
T96623DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P08238HSP90AB1
T96623DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P08238HSP90AB1
T96623DI0395Stomach cancer[ICD-11: 2B72]P08238HSP90AB1
T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1
T49898DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06493CDK1
T49898DI0238Lung cancer[ICD-11: 2C25]P06493CDK1
T49898DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P06493CDK1
T49898DI0250Mature B-cell lymphoma[ICD-11: 2A85]P06493CDK1
T49898DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06493CDK1
T40111DI0062Breast cancer[ICD-11: 2C60-2C6Y]P20839IMPDH1
T40111DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P20839IMPDH1
T40111DI0250Mature B-cell lymphoma[ICD-11: 2A85]P20839IMPDH1
T40111DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P20839IMPDH1
T40111DI0413Transplant rejection[ICD-11: NE84]P20839IMPDH1
T51407DI0234Liposarcoma[ICD-11: 2B59]O14980XPO1
T51407DI0274Multiple myeloma[ICD-11: 2A83]O14980XPO1
T51407DI0395Stomach cancer[ICD-11: 2B72]O14980XPO1
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T76396DI0241Lymphoma[ICD-11: 2A80-2A86]P53609PGGT1B
T58454DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P21802FGFR2
T58454DI0235Liver cancer[ICD-11: 2C12]P21802FGFR2
T58454DI0318Oral mucositis[ICD-11: DA01]P21802FGFR2
T84397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H4B7TUBB1

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