Compound ID	CDAMM00211
Common name	2-[(3,5-dihydroxyphenyl)(hydroxy)methyl]-5,7-dihydroxy-8-methyl-8-(3-phenylprop-2-en-1-yl)-4H,6H,7H,8H-pyrano[3,2-g]chromen-4-one
IUPAC name	8-[(3,5-dihydroxyphenyl)-hydroxymethyl]-3,5-dihydroxy-2-methyl-2-(3-phenylprop-2-enyl)-3,4-dihydropyrano[3,2-g]chromen-6-one
Molecular formula	C₂₉H₂₆O₈

Experimental data

Retention time	29.81
Adduct	[M+Na]+
Actual mz	525.152
Theoretical mz	525.152
Error	0.41
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.9771

Identifiers and class information

Inchi key	ZYYYQTQWQOYGOD-UHFFFAOYSA-N
Smiles	CC1(C(CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)C(C4=CC(=CC(=C4)O)O)O)O)CC=CC5=CC=CC=C5
Superclass	Organoheterocyclic compounds
Class	Benzopyrans

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163069976
PlantCyc ID
UNPD ID
Coconut ID	CNP0363538
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	502.52
Computed dipole moment(dipole)	5.64
Total solvent accessible surface area (SASA)	834.525
Hydrophobic component of SASA (FOSA)	163.096
Hydrophilic component of SASA (FISA)	272.609
Pie component of the SASA (PISA)	398.82
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1499.6
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	7.9
Free energy of solvation of dipole (dip^2/V)	0.0212156
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0189329
Globularity descriptor (glob)	0.759236
Predicted polarizability in cubic angstroms (QPpolrz)	51.248
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.071
Predicted octanol/gas partition coefficient (QPlogPoct)	28.06
Predicted water/gas partition coefficient (QPlogPw)	17.729
Predicted octanol/water partition coefficient (QPlogPo/w)	3.452
Predicted aqueous solubility (QPlogS)	-6.553
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.392
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.33
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	25.748
Predicted brain/blood partition coefficient (QPlogBB)	-3.192
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	9.475
Predicted skin permeability, log Kp (QPlogKp)	-4.179
PM3 calculated ionization potential (IP(ev))	9.153
PM3 calculated electron affinity (EA(eV))	0.482
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.515
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	59.447
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)	148.327
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names