Kadsuphilol L



Compound IDCDAMM00548
Common nameKadsuphilol L
IUPAC name(8-acetyloxy-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) 3-phenylprop-2-enoate
Molecular formulaC33H34O11

Experimental data

Retention time14.22
Adduct[M+H]+
Actual mz607.213
Theoretical mz607.217
Error7.7
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.2384

Identifiers and class information

Inchi keyJCDVQBGWJDNTFK-OUKQBFOZNA-N
SmilesO=C(OC1C2=CC=3OCOC3C(OC)=C2C=4C(O)=C(OC)C(OC)=CC4C(OC(=O)C)C(O)(C)C1C)C=CC=5C=CC=CC5
SuperclassPhenylpropanoids and polyketides
ClassTannins

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)10
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)606.625
Computed dipole moment(dipole)7.407
Total solvent accessible surface area (SASA)834.642
Hydrophobic component of SASA (FOSA)523.338
Hydrophilic component of SASA (FISA)108.531
Pie component of the SASA (PISA)202.772
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1672.41
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)9.25
Free energy of solvation of dipole (dip^2/V)0.0328012
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0156732
Globularity descriptor (glob)0.816383
Predicted polarizability in cubic angstroms (QPpolrz)56.291
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.228
Predicted octanol/gas partition coefficient (QPlogPoct)27.045
Predicted water/gas partition coefficient (QPlogPw)13.68
Predicted octanol/water partition coefficient (QPlogPo/w)5.283
Predicted aqueous solubility (QPlogS)-6.326
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.717
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.47
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)926.186
Predicted brain/blood partition coefficient (QPlogBB)-1.125
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)455.36
Predicted skin permeability, log Kp (QPlogKp)-1.845
PM3 calculated ionization potential (IP(ev))8.681
PM3 calculated electron affinity (EA(eV))0.549
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)0.884
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)72.101
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)136.47
Number of nitrogen and oxygen atoms (#NandO)11
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
P08183ABCB1P-glycoprotein 1T25258SEA
P25101EDNRAEndothelin receptor ET-AT23499SEA
P24530EDNRBEndothelin receptor ET-BT92828SEA
P19438TNFRSF1ATumor necrosis factor receptor R1T86552SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T23499DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P25101EDNRA
T23499DI0356Pulmonary hypertension[ICD-11: BB01]P25101EDNRA
T23499DI0425Urinary system clinical symptom[ICD-11: MF8Y]P25101EDNRA
T92828DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P24530EDNRB
T92828DI0356Pulmonary hypertension[ICD-11: BB01]P24530EDNRB
T86552DI0060Brain cancer[ICD-11: 2A00]P19438TNFRSF1A
T86552DI0321Ovarian cancer[ICD-11: 2C73]P19438TNFRSF1A

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