Compound ID	CDAMM00232
Common name	1-(6-[3]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine
IUPAC name	[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] 6-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)hexanoate
Molecular formula	C₄₃H₇₂NO₇P

Experimental data

Retention time	39.8
Adduct	[M+Na]+
Actual mz	768.494
Theoretical mz	768.494
Error	0.58
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1774

Identifiers and class information

Inchi key	RNZKRCZDBYPIQC-GIKLQGNPNA-N
Smiles	C1CC2C(CC1CCCCCCCCOC(COC(=O)CCCCCC3CCC4C(C3)C5C4C6C5CC6)COP(=O)(O)OCCN)C7C2C8C7CC8
Superclass	Lipids and lipid-like molecules
Class	Glycerophospholipids

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	42607472
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID	LMGP02080008
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
Number of non-conjugated amine groups (#amine)	1
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)	26
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	746.018
Computed dipole moment(dipole)	7.317
Total solvent accessible surface area (SASA)	1356.71
Hydrophobic component of SASA (FOSA)	1215.44
Hydrophilic component of SASA (FISA)	139.198
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	2.078
Total solvent accesible volume (volume)	2535.06
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.7
Free energy of solvation of dipole (dip^2/V)	0.0211188
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0123835
Globularity descriptor (glob)	0.662731
Predicted polarizability in cubic angstroms (QPpolrz)	78.605
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.434
Predicted octanol/gas partition coefficient (QPlogPoct)	34.962
Predicted water/gas partition coefficient (QPlogPw)	12.145
Predicted octanol/water partition coefficient (QPlogPo/w)	7.919
Predicted aqueous solubility (QPlogS)	-12.102
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.228
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.908
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	29.949
Predicted brain/blood partition coefficient (QPlogBB)	-2.713
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	16.114
Predicted skin permeability, log Kp (QPlogKp)	-3.651
PM3 calculated ionization potential (IP(ev))	8.939
PM3 calculated electron affinity (EA(eV))	0.142
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	2.1
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	73.819
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)	120.577
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
P43657	LPAR6	Lysophosphatidic acid receptor 6	T13484	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
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
Q99677	LPAR4	Lysophosphatidic acid receptor 4	T58130	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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