Compound ID	CDAMM02839
Common name	Mulberrofuran E
IUPAC name	[2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(4-hydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
Molecular formula	C₃₉H₃₆O₈

Experimental data

Retention time	19.64
Adduct	[M+H]+
Actual mz	633.252
Theoretical mz	633.248
Error	5.09
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5368

Identifiers and class information

Inchi key	RQIKMRKKKIMUNB-UHFFFAOYNA-N
Smiles	O=C(C1=CC=C(O)C(=C1O)CC=C(C)C)C2C(C=C(C)CC2C3=CC=C(O)C=C3)C4=C(O)C=C(C=C4O)C=5OC=6C=C(O)C=CC6C5
Superclass	Phenylpropanoids and polyketides
Class	2-arylbenzofuran flavonoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0041423
KNApSAcK ID	C00008101
FooDB ID	FDB021369
DrugBank ID
ChEBI ID
Pubchem Compound ID	118886998
PlantCyc ID
UNPD ID	UNPD147755
Coconut ID	CNP0266503
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	632.709
Computed dipole moment(dipole)	5.974
Total solvent accessible surface area (SASA)	951.853
Hydrophobic component of SASA (FOSA)	290.155
Hydrophilic component of SASA (FISA)	230.841
Pie component of the SASA (PISA)	430.857
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1843.76
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.0193572
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.014095
Globularity descriptor (glob)	0.76395
Predicted polarizability in cubic angstroms (QPpolrz)	65.327
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.305
Predicted octanol/gas partition coefficient (QPlogPoct)	33.397
Predicted water/gas partition coefficient (QPlogPw)	17.538
Predicted octanol/water partition coefficient (QPlogPo/w)	6.434
Predicted aqueous solubility (QPlogS)	-8.886
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.935
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.406
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	64.097
Predicted brain/blood partition coefficient (QPlogBB)	-2.676
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	25.391
Predicted skin permeability, log Kp (QPlogKp)	-3.296
PM3 calculated ionization potential (IP(ev))	8.558
PM3 calculated electron affinity (EA(eV))	0.808
Number of likely metabolic reactions (#metab)	15
Prediction of binding to human serum albumin (QPlogKhsa)	1.628
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	58.084
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)	148.432
Number of nitrogen and oxygen atoms (#NandO)	8
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction and SEA
P14679	TYR	Tyrosinase	T97035	SEA
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
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
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
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS