Compound ID	CDAMM02638
Common name	Sanggenon O
IUPAC name	4-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
Molecular formula	C₄₀H₃₆O₁₂

Experimental data

Retention time	23
Adduct	[M+H]+
Actual mz	709.222
Theoretical mz	709.228
Error	8.57
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9966

Identifiers and class information

Inchi key	LHPRLOAEYJFDCW-NPFGZEBFNA-N
Smiles	O=C(C1=CC=C(O)C=C1O)C2C(C=C(C)CC2C3=CC=C(O)C=C3O)C=4C(O)=CC(O)=C5C(=O)C6(OC7=CC(O)=CC=C7C6(O)OC54)CC=C(C)C
Superclass	Phenylpropanoids and polyketides
Class	Diarylheptanoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00008107
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14334685
PlantCyc ID
UNPD ID	UNPD155136
Coconut ID	CNP0262607
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	12
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	708.717
Computed dipole moment(dipole)	4.427
Total solvent accessible surface area (SASA)	880.419
Hydrophobic component of SASA (FOSA)	279.231
Hydrophilic component of SASA (FISA)	334.939
Pie component of the SASA (PISA)	266.249
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1851.28
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	9.5
Free energy of solvation of dipole (dip^2/V)	0.0105866
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0264308
Globularity descriptor (glob)	0.828179
Predicted polarizability in cubic angstroms (QPpolrz)	62.772
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.58
Predicted octanol/gas partition coefficient (QPlogPoct)	36.28
Predicted water/gas partition coefficient (QPlogPw)	21.425
Predicted octanol/water partition coefficient (QPlogPo/w)	4.113
Predicted aqueous solubility (QPlogS)	-6.206
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.996
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.582
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6.602
Predicted brain/blood partition coefficient (QPlogBB)	-3.415
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.176
Predicted skin permeability, log Kp (QPlogKp)	-5.602
PM3 calculated ionization potential (IP(ev))	9.002
PM3 calculated electron affinity (EA(eV))	0.505
Number of likely metabolic reactions (#metab)	15
Prediction of binding to human serum albumin (QPlogKhsa)	0.979
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	26.824
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)	220.296
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1