Compound ID	CDAMM00574
Common name	(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol
IUPAC name	3,7-dimethyloct-6-ene-1,2,3,8-tetrol
Molecular formula	C₁₀H₂₀O₄

Experimental data

Retention time	11.63
Adduct	[M+H]+
Actual mz	205.146
Theoretical mz	205.143
Error	14.74
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8849

Identifiers and class information

Inchi key	WLZNCAXWAFHRLP-XBXARRHUNA-N
Smiles	OCC(=CCCC(O)(C)C(O)CO)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper longum L.

External sources

HMDB ID	HMDB0033642
KNApSAcK ID
FooDB ID	FDB011742
DrugBank ID
ChEBI ID
Pubchem Compound ID	85204241
PlantCyc ID
UNPD ID	UNPD167637
Coconut ID	CNP0265861
LipidMAPS ID
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)	10
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	204.266
Computed dipole moment(dipole)	3.062
Total solvent accessible surface area (SASA)	464.606
Hydrophobic component of SASA (FOSA)	285.927
Hydrophilic component of SASA (FISA)	167.164
Pie component of the SASA (PISA)	11.515
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	774.525
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	5.85
Free energy of solvation of dipole (dip^2/V)	0.0121042
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0251826
Globularity descriptor (glob)	0.877883
Predicted polarizability in cubic angstroms (QPpolrz)	18.531
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.582
Predicted octanol/gas partition coefficient (QPlogPoct)	14.494
Predicted water/gas partition coefficient (QPlogPw)	11.467
Predicted octanol/water partition coefficient (QPlogPo/w)	0.273
Predicted aqueous solubility (QPlogS)	-1.241
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.279
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.563
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	257.444
Predicted brain/blood partition coefficient (QPlogBB)	-1.485
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	114.122
Predicted skin permeability, log Kp (QPlogKp)	-3.6
PM3 calculated ionization potential (IP(ev))	9.695
PM3 calculated electron affinity (EA(eV))	-0.851
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.77
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	71.692
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)	84.092
Number of nitrogen and oxygen atoms (#NandO)	4
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
Q14534	SQLE	Squalene monooxygenase (by homology)	T93344	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T93344	DI0118	Dermatophytosis	[ICD-11: 1F28]	Q14534	SQLE
T93344	DI0385	Skin fungal infection disorder	[ICD-11: EA60]	Q14534	SQLE