Compound ID	CDAMM00225
Common name	Guangsangon I
IUPAC name	2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3,7-dihydroxychromen-4-one
Molecular formula	C₃₅H₂₈O₁₁

Experimental data

Retention time	33.4
Adduct	[M+H]+
Actual mz	625.171
Theoretical mz	625.17
Error	1.07
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.6841

Identifiers and class information

Inchi key	KSOIBBCWPBLVNS-LSWXLTRLNA-N
Smiles	CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5=C(C(=O)C6=C(O5)C=C(C=C6)O)O)O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

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

Tinospora sinensis (Lour.) Merr.

Curcuma longa L.

External sources

HMDB ID
KNApSAcK ID	C00035837
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	11239003
PlantCyc ID
UNPD ID	UNPD13085
Coconut ID	CNP0190989
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	624.6
Computed dipole moment(dipole)	6.147
Total solvent accessible surface area (SASA)	814
Hydrophobic component of SASA (FOSA)	120.761
Hydrophilic component of SASA (FISA)	356.444
Pie component of the SASA (PISA)	336.794
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1641.75
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	9.5
Free energy of solvation of dipole (dip^2/V)	0.0230169
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0308779
Globularity descriptor (glob)	0.826821
Predicted polarizability in cubic angstroms (QPpolrz)	56.344
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.741
Predicted octanol/gas partition coefficient (QPlogPoct)	35.819
Predicted water/gas partition coefficient (QPlogPw)	23.797
Predicted octanol/water partition coefficient (QPlogPo/w)	2.577
Predicted aqueous solubility (QPlogS)	-5.316
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.254
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.94
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4.128
Predicted brain/blood partition coefficient (QPlogBB)	-3.515
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.31
Predicted skin permeability, log Kp (QPlogKp)	-5.942
PM3 calculated ionization potential (IP(ev))	8.868
PM3 calculated electron affinity (EA(eV))	1.035
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	0.464
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	14.181
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)	216.279
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
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
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS