Compound ID	CDAMM02806
Common name	13E-Labdene-8alpha,15-diol 15-acetate
IUPAC name	[5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate
Molecular formula	C₂₂H₃₈O₃

Experimental data

Retention time	6.41
Adduct	[M+H]+
Actual mz	351.286
Theoretical mz	351.289
Error	8.19
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.484

Identifiers and class information

Inchi key	GYGSQPMBVQQYCF-JDIUKJDWNA-N
Smiles	O=C(OCC=C(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00023305
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85087583
PlantCyc ID
UNPD ID	UNPD165403
Coconut ID	CNP0268033
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	350.54
Computed dipole moment(dipole)	2.581
Total solvent accessible surface area (SASA)	679.262
Hydrophobic component of SASA (FOSA)	575.81
Hydrophilic component of SASA (FISA)	92.95
Pie component of the SASA (PISA)	10.502
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1250.1
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2.75
Free energy of solvation of dipole (dip^2/V)	0.0053297
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0040485
Globularity descriptor (glob)	0.82621
Predicted polarizability in cubic angstroms (QPpolrz)	40.123
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.785
Predicted octanol/gas partition coefficient (QPlogPoct)	15.65
Predicted water/gas partition coefficient (QPlogPw)	4.907
Predicted octanol/water partition coefficient (QPlogPo/w)	5.36
Predicted aqueous solubility (QPlogS)	-6.676
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.18
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.394
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1301.54
Predicted brain/blood partition coefficient (QPlogBB)	-0.706
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	657.753
Predicted skin permeability, log Kp (QPlogKp)	-2.62
PM3 calculated ionization potential (IP(ev))	9.874
PM3 calculated electron affinity (EA(eV))	-0.553
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	1.247
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	55.841
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’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
P16662	UGT2B7	UDP-glucuronosyltransferase 2B7	T62815	SEA
Q99814	EPAS1	Endothelial PAS domain-containing protein 1	T21123	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T21123	DI0019	Adrenomedullary hyperfunction	[ICD-11: 5A75]	Q99814	EPAS1