Compound ID	CDAMM00222
Common name	Valeriotriate B
IUPAC name	[7-(acetyloxymethyl)-4a,6,7-trihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate
Molecular formula	C₂₇H₄₂O₁₂

Experimental data

Retention time	43.17
Adduct	[M+Na]+
Actual mz	581.256
Theoretical mz	581.257
Error	1.44
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.875

Identifiers and class information

Inchi key	LUDMVJVLHCEECS-FXFBVYGSNA-N
Smiles	CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C)O)O)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00047607
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	56674823
PlantCyc ID
UNPD ID	UNPD151945
Coconut ID	CNP0270628
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	15
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	558.622
Computed dipole moment(dipole)	10.218
Total solvent accessible surface area (SASA)	947.968
Hydrophobic component of SASA (FOSA)	666.256
Hydrophilic component of SASA (FISA)	242.89
Pie component of the SASA (PISA)	38.822
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1774.02
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	12.9
Free energy of solvation of dipole (dip^2/V)	0.0588543
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0235698
Globularity descriptor (glob)	0.747614
Predicted polarizability in cubic angstroms (QPpolrz)	55.582
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.745
Predicted octanol/gas partition coefficient (QPlogPoct)	30.469
Predicted water/gas partition coefficient (QPlogPw)	17.708
Predicted octanol/water partition coefficient (QPlogPo/w)	3.097
Predicted aqueous solubility (QPlogS)	-6.136
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.467
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.801
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	49.269
Predicted brain/blood partition coefficient (QPlogBB)	-3.238
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	19.106
Predicted skin permeability, log Kp (QPlogKp)	-4.419
PM3 calculated ionization potential (IP(ev))	9.773
PM3 calculated electron affinity (EA(eV))	-0.346
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.148
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	49.455
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)	200.106
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names