Compound ID	CDAMM02865
Common name	Millewanin B
IUPAC name	3-[5-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one
Molecular formula	C₃₁H₃₆O₆

Experimental data

Retention time	4.92
Adduct	[M+H]+
Actual mz	505.261
Theoretical mz	505.258
Error	6.18
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.847

Identifiers and class information

Inchi key	UTABQRUZJVAFBL-RGVLZGJSSA-N
Smiles	O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=C(C(O)=C(OC)C3CC=C(C)C)CC=C(C)CCC=C(C)C
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00019249
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162886247
PlantCyc ID
UNPD ID	UNPD168920
Coconut ID	CNP0152771
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)	12
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	504.622
Computed dipole moment(dipole)	6.084
Total solvent accessible surface area (SASA)	846.179
Hydrophobic component of SASA (FOSA)	546.832
Hydrophilic component of SASA (FISA)	140.372
Pie component of the SASA (PISA)	158.975
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1617.38
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.0228856
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0075208
Globularity descriptor (glob)	0.78749
Predicted polarizability in cubic angstroms (QPpolrz)	52.387
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.857
Predicted octanol/gas partition coefficient (QPlogPoct)	22.822
Predicted water/gas partition coefficient (QPlogPw)	8.506
Predicted octanol/water partition coefficient (QPlogPo/w)	6.604
Predicted aqueous solubility (QPlogS)	-7.891
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.558
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.729
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	462.122
Predicted brain/blood partition coefficient (QPlogBB)	-1.669
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	214.779
Predicted skin permeability, log Kp (QPlogKp)	-2.394
PM3 calculated ionization potential (IP(ev))	8.872
PM3 calculated electron affinity (EA(eV))	0.402
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	1.557
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.39
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)	100.469
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction
O95718	ESRRB	Estrogen-related receptor beta	T42025	SEA
Q15118	PDK1	Pyruvate dehydrogenase kinase isoform 1	T20891	SwissTargetPrediction
P47871	GCGR	Glucagon receptor	T60182	SwissTargetPrediction
P12931	SRC	Tyrosine-protein kinase SRC	T85943	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SEA
P20839	IMPDH1	Inosine-5'-monophosphate dehydrogenase 1	T40111	SEA
P12268	IMPDH2	Inosine-5'-monophosphate dehydrogenase 2	T89360	SEA
Q16602	CALCRL	Calcitonin gene-related peptide type 1 receptor	T02226	SwissTargetPrediction
P14679	TYR	Tyrosinase	T97035	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
Q14680	MELK	Maternal embryonic leucine zipper kinase	T96892	SwissTargetPrediction
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
O60911	CTSV	Cathepsin (V and K)	T93653	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
Q15119	PDK2	Pyruvate dehydrogenase kinase isoform 2	T17967	SwissTargetPrediction
Q15120	PDK3	Pyruvate dehydrogenase kinase isoform 3	T99029	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
T20891	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	Q15118	PDK1
T60182	DI0193	Hypo-glycaemia	[ICD-11: 5A41]	P47871	GCGR
T85943	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P12931	SRC
T85943	DI0220	Ischemia	[ICD-11: 8B10-8B11]	P12931	SRC
T85943	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	P12931	SRC
T85943	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P12931	SRC
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T40111	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P20839	IMPDH1
T40111	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	P20839	IMPDH1
T40111	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	P20839	IMPDH1
T40111	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P20839	IMPDH1
T40111	DI0413	Transplant rejection	[ICD-11: NE84]	P20839	IMPDH1
T89360	DI0413	Transplant rejection	[ICD-11: NE84]	P12268	IMPDH2
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T96892	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	Q14680	MELK
T96892	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q14680	MELK
T96892	DI0249	Mature B-cell leukaemia	[ICD-11: 2A82]	Q14680	MELK
T96892	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	Q14680	MELK
T96892	DI0284	Myelodysplastic syndrome	[ICD-11: 2A37]	Q14680	MELK
T96892	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	Q14680	MELK
T93653	DI0055	Bone cancer	[ICD-11: 2B5Z]	O60911	CTSV
T93653	DI0087	Chronic pain	[ICD-11: MG30]	O60911	CTSV
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T17967	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	Q15119	PDK2