Compound ID	CDAMM02137
Common name	Capsidiol
IUPAC name	4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol
Molecular formula	C₁₅H₂₄O₂

Experimental data

Retention time	8.47
Adduct	[M+H]+
Actual mz	237.185
Theoretical mz	237.185
Error	0.52
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9079

Identifiers and class information

Inchi key	BXXSHQYDJWZXPB-OKNSCYNVSA-N
Smiles	OC1C2=CCC(C(=C)C)CC2(C)C(C)C(O)C1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0002352
KNApSAcK ID	C00003108
FooDB ID	FDB014812
DrugBank ID
ChEBI ID	CHEBI:28283
Pubchem Compound ID	494902
PlantCyc ID	CPD-4661
UNPD ID	UNPD173897
Coconut ID	CNP0184760
LipidMAPS ID	LMPR0103250002
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	236.353
Computed dipole moment(dipole)	3.593
Total solvent accessible surface area (SASA)	481.301
Hydrophobic component of SASA (FOSA)	346.998
Hydrophilic component of SASA (FISA)	77.85
Pie component of the SASA (PISA)	56.453
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	854.763
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3.4
Free energy of solvation of dipole (dip^2/V)	0.0151023
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0099903
Globularity descriptor (glob)	0.904993
Predicted polarizability in cubic angstroms (QPpolrz)	26.666
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.783
Predicted octanol/gas partition coefficient (QPlogPoct)	13.107
Predicted water/gas partition coefficient (QPlogPw)	7.407
Predicted octanol/water partition coefficient (QPlogPo/w)	2.586
Predicted aqueous solubility (QPlogS)	-3.265
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.683
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.339
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1809.89
Predicted brain/blood partition coefficient (QPlogBB)	-0.251
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	939.379
Predicted skin permeability, log Kp (QPlogKp)	-2.467
PM3 calculated ionization potential (IP(ev))	9.88
PM3 calculated electron affinity (EA(eV))	-0.663
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.126
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	40.482
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

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