Compound ID	CDAMM02682
Common name	Broussonetine A
IUPAC name	1-hydroxy-13-[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-4-one
Molecular formula	C₂₄H₄₅NO₁₀

Experimental data

Retention time	11.97
Adduct	[M+H]+
Actual mz	508.309
Theoretical mz	508.311
Error	3.69
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.0407

Identifiers and class information

Inchi key	LYIJINGICVFWEP-OWXBEFEHNA-N
Smiles	O=C(CCCO)CCCCCCCCCC1NC(CO)C(O)C1OC2OC(CO)C(O)C(O)C2O
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00027958
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	53463013
PlantCyc ID
UNPD ID	UNPD71329
Coconut ID	CNP0149976
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
Number of non-conjugated amine groups (#amine)	1
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)	24
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	507.62
Computed dipole moment(dipole)	2.781
Total solvent accessible surface area (SASA)	921.436
Hydrophobic component of SASA (FOSA)	603.288
Hydrophilic component of SASA (FISA)	318.148
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1673.09
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	18.8
Free energy of solvation of dipole (dip^2/V)	0.0046234
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0577082
Globularity descriptor (glob)	0.739683
Predicted polarizability in cubic angstroms (QPpolrz)	45.393
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.304
Predicted octanol/gas partition coefficient (QPlogPoct)	36.536
Predicted water/gas partition coefficient (QPlogPw)	29.041
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.513
Predicted aqueous solubility (QPlogS)	-1.264
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.083
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.47
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.376
Predicted brain/blood partition coefficient (QPlogBB)	-4.361
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.798
Predicted skin permeability, log Kp (QPlogKp)	-7.141
PM3 calculated ionization potential (IP(ev))	9.297
PM3 calculated electron affinity (EA(eV))	-0.666
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-1.548
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	207.166
Number of nitrogen and oxygen atoms (#NandO)	11
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
P06280	GLA	Alpha-galactosidase A	T61339	SEA
P06280	GLA	Alpha-galactosidase A	T61339	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
Q9BZP6	CHIA	Acidic mammalian chitinase (by homology)	T51597	SEA
P32320	CDA	Cytidine deaminase (by homology)	T79027	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P16109	SELP	P-selectin	T10965	SEA
P14151	SELL	Leukocyte adhesion molecule-1	T60526	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
O00142	TK2	Thymidine kinase, mitochondrial	T22976	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T61339	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P06280	GLA
T61339	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P06280	GLA
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T79027	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P32320	CDA
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
T60526	DI0037	Asthma	[ICD-11: CA23]	P14151	SELL
T60526	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P14151	SELL
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T22976	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	O00142	TK2