Compound ID	CDAMM02535
Common name	Antibiotic SB 202742
IUPAC name	2-heptadeca-8,11,14-trienyl-6-hydroxybenzoic acid
Molecular formula	C₂₄H₃₄O₃

Experimental data

Retention time	11.69
Adduct	[M+H]+
Actual mz	371.256
Theoretical mz	371.258
Error	5.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7088

Identifiers and class information

Inchi key	MBYMHCHZLAJVRK-YSFKBSJESA-N
Smiles	O=C(O)C=1C(O)=CC=CC1CCCCCCCC=CCC=CCC=CCC
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0041206
KNApSAcK ID
FooDB ID	FDB021105
DrugBank ID
ChEBI ID
Pubchem Compound ID	130217
PlantCyc ID
UNPD ID	UNPD28357
Coconut ID	CNP0113144
LipidMAPS ID	LMPK15040005
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	15
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	370.531
Computed dipole moment(dipole)	7.345
Total solvent accessible surface area (SASA)	840.532
Hydrophobic component of SASA (FOSA)	539.427
Hydrophilic component of SASA (FISA)	134.14
Pie component of the SASA (PISA)	166.965
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1447.4
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	1.75
Free energy of solvation of dipole (dip^2/V)	0.0372748
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.002082
Globularity descriptor (glob)	0.736214
Predicted polarizability in cubic angstroms (QPpolrz)	43.734
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.469
Predicted octanol/gas partition coefficient (QPlogPoct)	16.594
Predicted water/gas partition coefficient (QPlogPw)	3.67
Predicted octanol/water partition coefficient (QPlogPo/w)	7.461
Predicted aqueous solubility (QPlogS)	-8.593
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.399
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.789
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	134.106
Predicted brain/blood partition coefficient (QPlogBB)	-1.99
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	71.724
Predicted skin permeability, log Kp (QPlogKp)	-1.963
PM3 calculated ionization potential (IP(ev))	9.546
PM3 calculated electron affinity (EA(eV))	0.311
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	1.459
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.75
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)	67.237
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
P21554	CNR1	Cannabinoid receptor 1 (by homology)	T76685	SEA
O00519	FAAH	Anandamide amidohydrolase	T11754	SEA
Q15722	LTB4R	Leukotriene B4 receptor 1	T59626	SEA
Q99685	MGLL	Monoglyceride lipase	T18664	SEA
Q09472	EP300	Histone acetyltransferase p300	T25956	SEA
Q8TDS5	OXER1	Oxoeicosanoid receptor 1	T68834	SEA
P10826	RARB	Retinoic acid receptor beta	T61657	SEA
Q9UP65	PLA2G4C	Cytosolic phospholipase A2 gamma	T91113	SEA
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T76685	DI0031	Anorexia nervosa	[ICD-11: 6B80]	P21554	CNR1
T76685	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P21554	CNR1
T76685	DI0308	Obesity	[ICD-11: 5B80-5B81]	P21554	CNR1
T11754	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	O00519	FAAH
T59626	DI0184	Human immunodeficiency virus disease	[ICD-11: 1C60-1C62]	Q15722	LTB4R
T59626	DI0355	Pulmonary disease	[ICD-11: 1B10-1F85]	Q15722	LTB4R
T59626	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	Q15722	LTB4R
T18664	DI0163	General pain disorder	[ICD-11: 8E43]	Q99685	MGLL
T18664	DI0409	Tic disorder	[ICD-11: 8A05]	Q99685	MGLL
T25956	DI0346	Prostate cancer	[ICD-11: 2C82]	Q09472	EP300
T25956	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q09472	EP300
T61657	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P10826	RARB
T97071	DI0122	Diagnostic imaging	[ICD-11: N.A.]	Q04609	FOLH1
T97071	DI0346	Prostate cancer	[ICD-11: 2C82]	Q04609	FOLH1