Compound ID	CDAMM02706
Common name	Spinochalcone B
IUPAC name	1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
Molecular formula	C₂₅H₂₆O₃

Experimental data

Retention time	9.64
Adduct	[M+H]+
Actual mz	375.193
Theoretical mz	375.195
Error	5.27
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.8459

Identifiers and class information

Inchi key	XKBWBVSFQXIHLM-ACCUITESNA-N
Smiles	O=C(C=CC=1C=CC=CC1)C2=CC=C3OC(C=CC3=C2O)(C)CCC=C(C)C
Superclass	Phenylpropanoids and polyketides
Class	Linear 1,3-diarylpropanoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00007121
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73018889
PlantCyc ID
UNPD ID	UNPD92954
Coconut ID	CNP0323306
LipidMAPS ID	LMPK12120015
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	374.479
Computed dipole moment(dipole)	3.383
Total solvent accessible surface area (SASA)	732.319
Hydrophobic component of SASA (FOSA)	304.011
Hydrophilic component of SASA (FISA)	75.374
Pie component of the SASA (PISA)	352.933
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1303.86
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.008778
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.788167
Predicted polarizability in cubic angstroms (QPpolrz)	44.26
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.433
Predicted octanol/gas partition coefficient (QPlogPoct)	15.81
Predicted water/gas partition coefficient (QPlogPw)	5.093
Predicted octanol/water partition coefficient (QPlogPo/w)	6.476
Predicted aqueous solubility (QPlogS)	-7.483
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.76
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.643
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1910.4
Predicted brain/blood partition coefficient (QPlogBB)	-0.728
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	995.894
Predicted skin permeability, log Kp (QPlogKp)	-0.897
PM3 calculated ionization potential (IP(ev))	9.122
PM3 calculated electron affinity (EA(eV))	0.717
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	1.395
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	52.525
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SwissTargetPrediction
P27338	MAOB	Monoamine oxidase B	T83011	SwissTargetPrediction
P43235	CTSK	Cathepsin K	T11388	SwissTargetPrediction
Q5T7T8	COX1	Prostaglandin G/H synthase 1	T60529	SwissTargetPrediction
P11926	ODC1	Ornithine decarboxylase	T60366	SwissTargetPrediction and SEA
P07339	CTSD	Cathepsin D	T67102	SwissTargetPrediction
P49137	MAPKAPK2	MAP kinase-activated protein kinase 2	T21307	SwissTargetPrediction
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SwissTargetPrediction
Q05655	PRKCD	Protein kinase C delta	T44861	SwissTargetPrediction
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
P19438	TNFRSF1A	Tumor necrosis factor receptor R1	T86552	SEA
P10599	TXN	Thioredoxin	T85616	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T02703	DI0083	Chronic kidney disease	[ICD-11: GB61]	P35228	NOS2
T02703	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P35228	NOS2
T02703	DI0375	Sepsis	[ICD-11: 1G40-1G41]	P35228	NOS2
T02703	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35228	NOS2
T83011	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	P27338	MAOB
T83011	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P27338	MAOB
T83011	DI0190	Hypertension	[ICD-11: BA00-BA04]	P27338	MAOB
T83011	DI0243	Malaria	[ICD-11: 1F40-1F45]	P27338	MAOB
T83011	DI0264	Migraine	[ICD-11: 8A80]	P27338	MAOB
T83011	DI0331	Parkinsonism	[ICD-11: 8A00]	P27338	MAOB
T11388	DI0237	Low bone mass disorder	[ICD-11: FB83]	P43235	CTSK
T60529	DI0141	Eye anterior segment structural developmental anomaly	[ICD-11: LA11]	Q5T7T8	COX1
T60529	DI0145	Female pelvic pain	[ICD-11: GA34]	Q5T7T8	COX1
T60529	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q5T7T8	COX1
T60529	DI0207	Indeterminate colitis	[ICD-11: DD72]	Q5T7T8	COX1
T60529	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	Q5T7T8	COX1
T60529	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	Q5T7T8	COX1
T60529	DI0324	Pain	[ICD-11: MG30-MG3Z]	Q5T7T8	COX1
T60529	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	Q5T7T8	COX1
T60529	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q5T7T8	COX1
T60529	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	Q5T7T8	COX1
T60529	DI0416	Tuberculosis	[ICD-11: 1B10-1B12]	Q5T7T8	COX1
T60529	DI0419	Ulcerative colitis	[ICD-11: DD71]	Q5T7T8	COX1
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T67102	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P07339	CTSD
T21307	DI0011	Acute laryngitis/tracheitis	[ICD-11: CA05]	P49137	MAPKAPK2
T21307	DI0181	Hidradenitis suppurativa	[ICD-11: ED92]	P49137	MAPKAPK2
T21307	DI0269	Monogenic autoinflammatory syndrome	[ICD-11: 4A60]	P49137	MAPKAPK2
T21307	DI0334	Peritoneal cancer	[ICD-11: 2C51]	P49137	MAPKAPK2
T21307	DI0352	Psoriatic arthritis	[ICD-11: FA21]	P49137	MAPKAPK2
T21307	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P49137	MAPKAPK2
T21307	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P49137	MAPKAPK2
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5
T44861	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	Q05655	PRKCD
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T86552	DI0060	Brain cancer	[ICD-11: 2A00]	P19438	TNFRSF1A
T86552	DI0321	Ovarian cancer	[ICD-11: 2C73]	P19438	TNFRSF1A
T85616	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P10599	TXN