Austrobailignan 7



Compound IDCDAMM00865
Common nameAustrobailignan 7
IUPAC name4-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
Molecular formulaC20H22O5

Experimental data

Retention time0.39
Adduct[M+H]+
Actual mz343.157
Theoretical mz343.154
Error7.36
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.2415

Identifiers and class information

Inchi keyJPDORDSJPIKURD-UHFFFAOYNA-N
SmilesOC1=CC=C(C=C1OC)C2OC(C3=CC=C4OCOC4=C3)C(C)C2C
SuperclassLignans, neolignans and related compounds
ClassFuranoid lignans

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)2
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)342.391
Computed dipole moment(dipole)2.998
Total solvent accessible surface area (SASA)582.255
Hydrophobic component of SASA (FOSA)325.2
Hydrophilic component of SASA (FISA)54.054
Pie component of the SASA (PISA)203.001
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1058.08
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)4.7
Free energy of solvation of dipole (dip^2/V)0.0084967
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0080721
Globularity descriptor (glob)0.862442
Predicted polarizability in cubic angstroms (QPpolrz)36.845
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.131
Predicted octanol/gas partition coefficient (QPlogPoct)15.918
Predicted water/gas partition coefficient (QPlogPw)8.522
Predicted octanol/water partition coefficient (QPlogPo/w)3.831
Predicted aqueous solubility (QPlogS)-4.87
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.17
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.726
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3043.05
Predicted brain/blood partition coefficient (QPlogBB)-0.042
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1647.21
Predicted skin permeability, log Kp (QPlogKp)-1.609
PM3 calculated ionization potential (IP(ev))8.758
PM3 calculated electron affinity (EA(eV))-0.073
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)0.513
Predicted qualitative human oral absorption (HumanOralAbsorption)3
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)56.122
Number of nitrogen and oxygen atoms (#NandO)5
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
Q07820MCL1Induced myeloid leukemia cell differentiation protein Mcl-1T14912SwissTargetPrediction
P05067APPBeta amyloid A4 proteinT87024SEA
P23280CA6Carbonic anhydrase VIT06569SEA
P41595HTR2BSerotonin 2b (5-HT2b) receptorT31204SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P53779MAPK10c-Jun N-terminal kinase 3T85421SwissTargetPrediction
P25105PTAFRPlatelet activating factor receptorT87023SwissTargetPrediction
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
Q09472EP300Histone acetyltransferase p300T25956SEA
P25101EDNRAEndothelin receptor ET-AT23499SEA
O76074PDE5APhosphodiesterase 5AT07663SEA
P24530EDNRBEndothelin receptor ET-BT92828SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P10636MAPTMicrotubule-associated protein tauT45593SEA
Q04760GLO1Glyoxalase IT88285SEA
P19438TNFRSF1ATumor necrosis factor receptor R1T86552SEA
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
P51843NR0B1Orphan nuclear receptor DAX-1T23191SEA
Q7RTX1TAS1R1Taste receptorT41263SEA
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
Q15717ELAVL1ELAV-like protein 1T78349SEA
O75751EMTHOrganic cation transporter 3T55948SEA
Q02880TOP2BDNA topoisomerase II betaT85733SEA
H3BPQ1TCF4Transcription factor 7-like 2T54646SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T31204DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P41595HTR2B
T31204DI0117Depression[ICD-11: 6A70-6A7Z]P41595HTR2B
T31204DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P41595HTR2B
T31204DI0354Psychotic disorder[ICD-11: 6A20-6A25]P41595HTR2B
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T85421DI0125Dissociative neurological symptom disorder[ICD-11: 6B60]P53779MAPK10
T87023DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P25105PTAFR
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T25956DI0346Prostate cancer[ICD-11: 2C82]Q09472EP300
T25956DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q09472EP300
T23499DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P25101EDNRA
T23499DI0356Pulmonary hypertension[ICD-11: BB01]P25101EDNRA
T23499DI0425Urinary system clinical symptom[ICD-11: MF8Y]P25101EDNRA
T07663DI0190Hypertension[ICD-11: BA00-BA04]O76074PDE5A
T07663DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]O76074PDE5A
T07663DI0378Sexual dysfunction[ICD-11: HA00-HA01]O76074PDE5A
T07663DI0411Tonus and reflex abnormality[ICD-11: MB47]O76074PDE5A
T92828DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P24530EDNRB
T92828DI0356Pulmonary hypertension[ICD-11: BB01]P24530EDNRB
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
T41263DI0078Cholera[ICD-11: 1A00]Q7RTX1TAS1R1
T82391DI0069Cardiomyopathy[ICD-11: BC43]Q9P0J0NDUFA13
T77195DI0331Parkinsonism[ICD-11: 8A00]P03897MT-ND3
T85733DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q02880TOP2B
T85733DI0076Chemoprotection[ICD-11: N.A.]Q02880TOP2B

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