Compound ID	CDAMM00154
Common name	N-[(3-hydroxy-4-{[(thiophen-2-yl)methyl]amino}oxolan-2-yl)methyl]benzenesulfonamide
IUPAC name	N-[[3-hydroxy-4-(thiophen-2-ylmethylamino)oxolan-2-yl]methyl]benzenesulfonamide
Molecular formula	C₁₆H₂₀N₂O₄S₂

Experimental data

Retention time	20.62
Adduct	[M+H]+
Actual mz	369.095
Theoretical mz	369.094
Error	2.65
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	3.9276

Identifiers and class information

Inchi key	HKMJUTNTNMVGOB-UHFFFAOYSA-N
Smiles	C1C(C(C(O1)CNS(=O)(=O)C2=CC=CC=C2)O)NCC3=CC=CS3
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162789891
PlantCyc ID
UNPD ID
Coconut ID	CNP0005256
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
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)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	368.465
Computed dipole moment(dipole)	5.259
Total solvent accessible surface area (SASA)	646.918
Hydrophobic component of SASA (FOSA)	152.326
Hydrophilic component of SASA (FISA)	133.352
Pie component of the SASA (PISA)	314.885
Weakly polar component of the SASA (WPSA)	46.355
Total solvent accesible volume (volume)	1128.88
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.4
Free energy of solvation of dipole (dip^2/V)	0.0245027
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0251674
Globularity descriptor (glob)	0.810488
Predicted polarizability in cubic angstroms (QPpolrz)	36.894
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.86
Predicted octanol/gas partition coefficient (QPlogPoct)	22.036
Predicted water/gas partition coefficient (QPlogPw)	16.229
Predicted octanol/water partition coefficient (QPlogPo/w)	1.394
Predicted aqueous solubility (QPlogS)	-2.546
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.656
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.826
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	134.346
Predicted brain/blood partition coefficient (QPlogBB)	-0.76
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	112.169
Predicted skin permeability, log Kp (QPlogKp)	-4.162
PM3 calculated ionization potential (IP(ev))	9.498
PM3 calculated electron affinity (EA(eV))	0.647
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.422
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	73.201
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)	93.334
Number of nitrogen and oxygen atoms (#NandO)	6
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
P21731	TBXA2R	Thromboxane A2 receptor	T76198	SEA
P52789	HK2	Hexokinase type II	T96685	SEA
P47901	AVPR1B	Vasopressin V1b receptor	T59881	SEA
O43194	GPR39	G-protein coupled receptor 39	T88531	SEA
Q9BZ11	ADAM33	Disintegrin and metalloproteinase domain-containing protein 33	T11192	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
P55011	SLC12A2	Na-K-Cl cotransporter	T85581	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T76198	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P21731	TBXA2R
T76198	DI0121	Diabetic foot ulcer	[ICD-11: BD54]	P21731	TBXA2R
T76198	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P21731	TBXA2R
T76198	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	P21731	TBXA2R
T96685	DI0133	Epidermal dysplasias	[ICD-11: EK90]	P52789	HK2
T59881	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P47901	AVPR1B
T59881	DI0041	Autism spectrum disorder	[ICD-11: 6A02]	P47901	AVPR1B
T59881	DI0194	Hypo-osmolality/hyponatraemia	[ICD-11: 5C72]	P47901	AVPR1B
T88531	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	O43194	GPR39
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T85581	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P55011	SLC12A2