Compound ID	CDAMM00037
Common name	(3R,7R)-1,3,7-Octanetriol
IUPAC name	(3R,7R)-octane-1,3,7-triol
Molecular formula	C₈H₁₈O₃

Experimental data

Retention time	44.02
Adduct	[M+H]+
Actual mz	163.134
Theoretical mz	163.133
Error	4.47
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.7437

Identifiers and class information

Inchi key	NGACGNKKNNNNHK-UHFFFAOYNA-N
Smiles	CC(CCCC(CCO)O)O
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0033625
KNApSAcK ID
FooDB ID	FDB011713
DrugBank ID
ChEBI ID
Pubchem Compound ID	10997367
PlantCyc ID
UNPD ID	UNPD93522
Coconut ID	CNP0334179
LipidMAPS ID
NANPDB ID

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)	9
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	162.228
Computed dipole moment(dipole)	2.138
Total solvent accessible surface area (SASA)	428.889
Hydrophobic component of SASA (FOSA)	293.938
Hydrophilic component of SASA (FISA)	134.951
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	680.128
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	5.1
Free energy of solvation of dipole (dip^2/V)	0.006721
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0205961
Globularity descriptor (glob)	0.872061
Predicted polarizability in cubic angstroms (QPpolrz)	15.286
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.022
Predicted octanol/gas partition coefficient (QPlogPoct)	11.254
Predicted water/gas partition coefficient (QPlogPw)	9.101
Predicted octanol/water partition coefficient (QPlogPo/w)	0.329
Predicted aqueous solubility (QPlogS)	-1.063
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.871
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.602
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	520.19
Predicted brain/blood partition coefficient (QPlogBB)	-1.162
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	244.092
Predicted skin permeability, log Kp (QPlogKp)	-3.143
PM3 calculated ionization potential (IP(ev))	10.956
PM3 calculated electron affinity (EA(eV))	-2.432
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.815
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.483
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)	64.77
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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