Compound ID	CDAMM02822
Common name	Castacrenin A
IUPAC name	5-[2-(1,2-dihydroxyethyl)-3,7,8,9-tetrahydroxy-5-oxo-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
Molecular formula	C₂₇H₁₈O₁₇

Experimental data

Retention time	18.88
Adduct	[M+H]+
Actual mz	615.052
Theoretical mz	615.061
Error	14.43
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7928

Identifiers and class information

Inchi key	ORHDVCFHUVVLAU-UHFFFAOYNA-N
Smiles	O=C1OC=2C(O)=C(O)C(=C3C(=O)OC4=C(O)C(O)=CC1=C4C23)C=5C(O)=C(O)C(O)=C6C5C(=O)OC7C(O)C(OC67)C(O)CO
Superclass	Phenylpropanoids and polyketides
Class	Tannins

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0030625
KNApSAcK ID
FooDB ID	FDB002525
DrugBank ID
ChEBI ID
Pubchem Compound ID	85270241
PlantCyc ID
UNPD ID	UNPD150564
Coconut ID	CNP0246009
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	13
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	614.429
Computed dipole moment(dipole)	7.513
Total solvent accessible surface area (SASA)	752.848
Hydrophobic component of SASA (FOSA)	122.746
Hydrophilic component of SASA (FISA)	532.83
Pie component of the SASA (PISA)	97.273
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1444.52
Number of hydrogen bond donors (donorHB)	10
Number of hydrogen bond acceptors (accptHB)	20.05
Free energy of solvation of dipole (dip^2/V)	0.0390712
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0842184
Globularity descriptor (glob)	0.820868
Predicted polarizability in cubic angstroms (QPpolrz)	44.237
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.305
Predicted octanol/gas partition coefficient (QPlogPoct)	42.122
Predicted water/gas partition coefficient (QPlogPw)	37.344
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.882
Predicted aqueous solubility (QPlogS)	-2.272
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.772
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.894
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.088
Predicted brain/blood partition coefficient (QPlogBB)	-5.492
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.02
Predicted skin permeability, log Kp (QPlogKp)	-9.749
PM3 calculated ionization potential (IP(ev))	9.034
PM3 calculated electron affinity (EA(eV))	1.25
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-1.299
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)	325.575
Number of nitrogen and oxygen atoms (#NandO)	17
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
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
P04637	TP53	Tumour suppressor p53/oncoprotein Mdm2	T15739	SEA
P05231	IL6	Interleukin-6	T32578	SEA
O35273	SMAD3	Mothers against decapentaplegic homolog 3	T35445	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T15739	DI0233	Lip/oral cavity/pharynx neoplasm	[ICD-11: 2B6E]	P04637	TP53
T15739	DI0323	Ovarian dysfunction	[ICD-11: 5A80]	P04637	TP53
T15739	DI0413	Transplant rejection	[ICD-11: NE84]	P04637	TP53
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6
T35445	DI0226	Kidney fibrosis	[ICD-11: GC01]	O35273	SMAD3