Watterose E



Compound IDCDAMM01260
Common nameWatterose E
IUPAC name[2-[6-(acetyloxymethyl)-4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
Molecular formulaC54H64O30

Experimental data

Retention time0.33
Adduct[M+H]+
Actual mz1193.35
Theoretical mz1193.36
Error5.26
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.1048

Identifiers and class information

Inchi keyWANISNGGMCJLAD-HJPOYIBVNA-N
SmilesO=C(OCC1(OC2OC(COC(=O)C)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C(OC4OC(COC(=O)C)C(O)C(O)C4O)C2OC5OC(CO)C(O)C(O)C5O)OC(CO)C(O)C1OC(=O)C=6C=CC=CC6)C=CC7=CC=C(O)C(O)=C7
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)17
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)36
Number of reactive functional groups (#rtvFG)9
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)1193.08
Computed dipole moment(dipole)2.702
Total solvent accessible surface area (SASA)1398.31
Hydrophobic component of SASA (FOSA)511.8
Hydrophilic component of SASA (FISA)546.507
Pie component of the SASA (PISA)340.001
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)3007.48
Number of hydrogen bond donors (donorHB)12
Number of hydrogen bond acceptors (accptHB)38.3
Free energy of solvation of dipole (dip^2/V)0.0024279
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0948826
Globularity descriptor (glob)0.720605
Predicted polarizability in cubic angstroms (QPpolrz)94.337
Predicted hexadecane/gas partition coefficient (QPlogPC16)34.951
Predicted octanol/gas partition coefficient (QPlogPoct)71.78
Predicted water/gas partition coefficient (QPlogPw)56.473
Predicted octanol/water partition coefficient (QPlogPo/w)-2.51
Predicted aqueous solubility (QPlogS)-1.466
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.128
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.674
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.065
Predicted brain/blood partition coefficient (QPlogBB)-8.623
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.015
Predicted skin permeability, log Kp (QPlogKp)-6.938
PM3 calculated ionization potential (IP(ev))8.887
PM3 calculated electron affinity (EA(eV))0.929
Number of likely metabolic reactions (#metab)13
Prediction of binding to human serum albumin (QPlogKhsa)-2.527
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
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)452.086
Number of nitrogen and oxygen atoms (#NandO)30
Number of violations of Lipinski’s rule of five (RuleOfFive)3
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
O43570CA12Carbonic anhydrase XIIT16987SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P08183ABCB1P-glycoprotein 1T25258SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
P16109SELPP-selectinT10965SEA
Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SEA
P17931LGALS3Galectin-3T72038SEA
P20916MAGMyelin-associated glycoprotein (by homology)T95286SEA
P10636MAPTMicrotubule-associated protein tauT45593SEA
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
P09382LGALS1Galectin-1T09544SEA

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
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
T31621DI0005Acne vulgaris[ICD-11: ED80]P09038FGF2
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T72038DI0190Hypertension[ICD-11: BA00-BA04]P17931LGALS3
T72038DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P17931LGALS3
T72038DI0252Melanoma[ICD-11: 2C30]P17931LGALS3
T72038DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]P17931LGALS3
T72038DI0351Psoriasis[ICD-11: EA90]P17931LGALS3
T95286DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P20916MAG
T45593DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10636MAPT
T45593DI0025Alzheimer disease[ICD-11: 8A20]P10636MAPT
T45593DI0265Mild neurocognitive disorder[ICD-11: 6D71]P10636MAPT
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2

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