Compound ID	CDAMM00675
Common name	1beta,4beta,7alpha-Trihydroxyeudesmane
IUPAC name	4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol
Molecular formula	C₁₅H₂₈O₃

Experimental data

Retention time	13.53
Adduct	[M+H]+
Actual mz	257.213
Theoretical mz	257.211
Error	8.26
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2037

Identifiers and class information

Inchi key	HZQODNRPUJAVLV-MNBPDBLXNA-N
Smiles	OC1CCC(O)(C)C2CC(O)(CCC12C)C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID	C00033538
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:132902
Pubchem Compound ID	73323499
PlantCyc ID
UNPD ID	UNPD191570
Coconut ID	CNP0155553
LipidMAPS ID
NANPDB ID	NANPDB_5155

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	256.384
Computed dipole moment(dipole)	1.823
Total solvent accessible surface area (SASA)	477.477
Hydrophobic component of SASA (FOSA)	378.17
Hydrophilic component of SASA (FISA)	99.307
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	870.107
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	3.2
Free energy of solvation of dipole (dip^2/V)	0.0038193
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.011608
Globularity descriptor (glob)	0.923125
Predicted polarizability in cubic angstroms (QPpolrz)	26.099
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.03
Predicted octanol/gas partition coefficient (QPlogPoct)	14.134
Predicted water/gas partition coefficient (QPlogPw)	8.207
Predicted octanol/water partition coefficient (QPlogPo/w)	2.341
Predicted aqueous solubility (QPlogS)	-2.894
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.897
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.776
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1132.84
Predicted brain/blood partition coefficient (QPlogBB)	-0.454
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	566.112
Predicted skin permeability, log Kp (QPlogKp)	-2.966
PM3 calculated ionization potential (IP(ev))	10.799
PM3 calculated electron affinity (EA(eV))	-2.575
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.067
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.318
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)	59.634
Number of nitrogen and oxygen atoms (#NandO)	3
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