Compound ID	CDAMM02140
Common name	2-Heptanethiol
IUPAC name	heptane-2-thiol
Molecular formula	C₇H₁₆S

Experimental data

Retention time	12.5
Adduct	[M+H]+
Actual mz	133.105
Theoretical mz	133.104
Error	1.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5442

Identifiers and class information

Inchi key	DAZNOIJJVKASGS-UHFFFAOYNA-N
Smiles	SC(C)CCCCC
Superclass	Organosulfur compounds
Class	Thiols

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0032303
KNApSAcK ID
FooDB ID	FDB009547
DrugBank ID
ChEBI ID
Pubchem Compound ID	522071
PlantCyc ID
UNPD ID
Coconut ID	CNP0076785
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	132.263
Computed dipole moment(dipole)	1.731
Total solvent accessible surface area (SASA)	388.421
Hydrophobic component of SASA (FOSA)	324.768
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	63.653
Total solvent accesible volume (volume)	606.318
Number of hydrogen bond donors (donorHB)	0.8
Number of hydrogen bond acceptors (accptHB)	0.5
Free energy of solvation of dipole (dip^2/V)	0.0049402
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0011514
Globularity descriptor (glob)	0.891926
Predicted polarizability in cubic angstroms (QPpolrz)	14.9
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.39
Predicted octanol/gas partition coefficient (QPlogPoct)	5.234
Predicted water/gas partition coefficient (QPlogPw)	1.237
Predicted octanol/water partition coefficient (QPlogPo/w)	3.249
Predicted aqueous solubility (QPlogS)	-3.232
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.698
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.281
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.614
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10000
Predicted skin permeability, log Kp (QPlogKp)	-1.039
PM3 calculated ionization potential (IP(ev))	9.213
PM3 calculated electron affinity (EA(eV))	-0.467
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.066
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)	0
Number of nitrogen and oxygen atoms (#NandO)	0
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
P07327	ADH1A	Alcohol dehydrogenase alpha chain	T65570	SEA
O95136	S1PR2	Sphingosine 1-phosphate receptor Edg-5	T47888	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T65570	DI0139	Exposure to noxious substances harmful effect	[ICD-11: NE61]	P07327	ADH1A
T47888	DI0419	Ulcerative colitis	[ICD-11: DD71]	O95136	S1PR2
T86528	DI0057	Bone paget disease	[ICD-11: FB85]	O95749	GGPS1
T86528	DI0237	Low bone mass disorder	[ICD-11: FB83]	O95749	GGPS1
T86528	DI0267	Mineral excesses	[ICD-11: 5B91]	O95749	GGPS1
T86528	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	O95749	GGPS1
T86528	DI0057	Bone paget disease	[ICD-11: FB85]	O95749	GGPS1
T86528	DI0237	Low bone mass disorder	[ICD-11: FB83]	O95749	GGPS1
T86528	DI0267	Mineral excesses	[ICD-11: 5B91]	O95749	GGPS1
T86528	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	O95749	GGPS1