Compound ID	CDAMM03034
Common name	Viridominic acid B
IUPAC name	2-(6,16-diacetyloxy-3,7,12-trihydroxy-4,8,10,14-tetramethyl-11-oxo-1,2,3,4,5,6,7,9,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid
Molecular formula	C₃₃H₄₈O₁₀

Experimental data

Retention time	11.2
Adduct	[M+H]+
Actual mz	605.34
Theoretical mz	605.332
Error	12.92
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2977

Identifiers and class information

Inchi key	AFEQECZZRLKRBI-RTUTXXGNNA-N
Smiles	O=C(O)C(=C1C(OC(=O)C)CC2(C)C1C(O)C(=O)C3C4(C)CCC(O)C(C)C4C(OC(=O)C)C(O)C32C)CCC=C(C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00023895
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163038369
PlantCyc ID
UNPD ID	UNPD78919
Coconut ID	CNP0318617
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	9
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	604.736
Computed dipole moment(dipole)	7.528
Total solvent accessible surface area (SASA)	882.839
Hydrophobic component of SASA (FOSA)	631.381
Hydrophilic component of SASA (FISA)	239.218
Pie component of the SASA (PISA)	12.239
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1773.66
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.1
Free energy of solvation of dipole (dip^2/V)	0.0319479
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.029677
Globularity descriptor (glob)	0.802658
Predicted polarizability in cubic angstroms (QPpolrz)	59.166
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.209
Predicted octanol/gas partition coefficient (QPlogPoct)	33.379
Predicted water/gas partition coefficient (QPlogPw)	20.331
Predicted octanol/water partition coefficient (QPlogPo/w)	3.478
Predicted aqueous solubility (QPlogS)	-5.983
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.125
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.976
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	13.521
Predicted brain/blood partition coefficient (QPlogBB)	-2.454
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.006
Predicted skin permeability, log Kp (QPlogKp)	-5.021
PM3 calculated ionization potential (IP(ev))	9.736
PM3 calculated electron affinity (EA(eV))	0.241
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	0.268
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	54.594
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)	187.079
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names