Compound ID	CDAMM00228
Common name	2-{4,6,7-trihydroxy-9-[(15-hydroxydocos-16-enoyl)oxy]decanamido}ethane-1-sulfonic acid
IUPAC name	2-[[4,6,7-trihydroxy-9-(15-hydroxydocos-16-enoyloxy)decanoyl]amino]ethanesulfonic acid
Molecular formula	C₃₄H₆₅NO₁₀S

Experimental data

Retention time	37.69
Adduct	[M+H]+
Actual mz	680.441
Theoretical mz	680.44
Error	0.6
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0106

Identifiers and class information

Inchi key	LCMJGVARRXLCMN-FOSCLWGBNA-N
Smiles	CCCCCC=CC(CCCCCCCCCCCCCC(=O)OC(C)CC(C(CC(CCC(=O)NCCS(=O)(=O)O)O)O)O)O
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	75033852
PlantCyc ID
UNPD ID	UNPD187291
Coconut ID	CNP0254191
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	1
Number of rotatable bonds (#rotor)	36
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	679.948
Computed dipole moment(dipole)	6.93
Total solvent accessible surface area (SASA)	1333.17
Hydrophobic component of SASA (FOSA)	976.977
Hydrophilic component of SASA (FISA)	340.126
Pie component of the SASA (PISA)	13.894
Weakly polar component of the SASA (WPSA)	2.172
Total solvent accesible volume (volume)	2413.87
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	14.3
Free energy of solvation of dipole (dip^2/V)	0.0198974
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0239848
Globularity descriptor (glob)	0.652765
Predicted polarizability in cubic angstroms (QPpolrz)	67.466
Predicted hexadecane/gas partition coefficient (QPlogPC16)	26.606
Predicted octanol/gas partition coefficient (QPlogPoct)	36.978
Predicted water/gas partition coefficient (QPlogPw)	20.881
Predicted octanol/water partition coefficient (QPlogPo/w)	5.204
Predicted aqueous solubility (QPlogS)	-7.602
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.363
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.035
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.893
Predicted brain/blood partition coefficient (QPlogBB)	-6.922
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.57
Predicted skin permeability, log Kp (QPlogKp)	-4.283
PM3 calculated ionization potential (IP(ev))	9.416
PM3 calculated electron affinity (EA(eV))	0.231
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.095
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	4.7
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	28.071
Van der Waals surface area (PSA)	210.51
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	4
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P34913	EPHX2	Epoxide hydratase	T35734	SEA
O00519	FAAH	Anandamide amidohydrolase	T11754	SEA
Q8TDU6	GPBAR1	G-protein coupled bile acid receptor 1	T86273	SEA
P16109	SELP	P-selectin	T10965	SEA
Q9HBW0	LPAR2	Lysophosphatidic acid receptor Edg-4	T39380	SEA
P43657	LPAR6	Lysophosphatidic acid receptor 6	T13484	SEA
Q14973	SLC10A1	Bile acid transporter	T99189	SEA
Q9UPC5	GPR34	Probable G-protein coupled receptor 34	T73859	SEA
O00398	P2RY10	Putative P2Y purinoceptor 10	T00488	SEA
Q9BXC1	GPR174	Probable G-protein coupled receptor 174	T87661	SEA
Q9UBY5	LPAR3	Lysophosphatidic acid receptor Edg-7	T95923	SEA
Q92633	LPAR1	Lysophosphatidic acid receptor Edg-2	T92640	SEA
Q99677	LPAR4	Lysophosphatidic acid receptor 4	T58130	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA
Q92887	CMOAT	Multidrug resistance-associated protein 2	T61792	SEA
O15439	ABCC4	Multidrug resistance protein 4	T39919	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T35734	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P34913	EPHX2
T35734	DI0190	Hypertension	[ICD-11: BA00-BA04]	P34913	EPHX2
T11754	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	O00519	FAAH
T86273	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q8TDU6	GPBAR1
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
T99189	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	Q14973	SLC10A1
T95923	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9UBY5	LPAR3
T95923	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q9UBY5	LPAR3
T92640	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q92633	LPAR1
T92640	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q92633	LPAR1
T92640	DI0351	Psoriasis	[ICD-11: EA90]	Q92633	LPAR1
T92640	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q92633	LPAR1
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2