Compound ID	CDAMM00319
Common name	Valerenic acid
IUPAC name	(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
Molecular formula	C₁₅H₂₂O₂

Experimental data

Retention time	6.544
Adduct	[M+H]+
Actual mz	235.166
Theoretical mz	235.169
Error	12.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.03

Identifiers and class information

Inchi key	FEBNTWHYQKGEIQ-DHZHZOJONA-N
Smiles	O=C(O)C(=CC1C2=C(C)CCC2C(C)CC1)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Pedalium murex L.

External sources

HMDB ID	HMDB0030016
KNApSAcK ID	C00003197
FooDB ID	FDB001309
DrugBank ID
ChEBI ID	CHEBI:9921
Pubchem Compound ID	6440940
PlantCyc ID
UNPD ID	UNPD117943
Coconut ID
LipidMAPS ID	LMPR0103460001
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	2
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	234.338
Computed dipole moment(dipole)	6.341
Total solvent accessible surface area (SASA)	485.252
Hydrophobic component of SASA (FOSA)	381.076
Hydrophilic component of SASA (FISA)	99.423
Pie component of the SASA (PISA)	4.752
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	855.463
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0470047
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0041216
Globularity descriptor (glob)	0.898116
Predicted polarizability in cubic angstroms (QPpolrz)	26.843
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.305
Predicted octanol/gas partition coefficient (QPlogPoct)	11.435
Predicted water/gas partition coefficient (QPlogPw)	4.589
Predicted octanol/water partition coefficient (QPlogPo/w)	3.618
Predicted aqueous solubility (QPlogS)	-4.05
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.211
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.396
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	286.202
Predicted brain/blood partition coefficient (QPlogBB)	-0.379
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	162.748
Predicted skin permeability, log Kp (QPlogKp)	-3.143
PM3 calculated ionization potential (IP(ev))	9.379
PM3 calculated electron affinity (EA(eV))	-0.101
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.314
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	92.101
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)	49.792
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