Compound ID	CDAMM00208
Common name	2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophen-3-yl)-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-d][1,3]thiazol-4-yl]-N-[2-(morpholin-4-yl)ethyl]acetamide
IUPAC name	2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
Molecular formula	C₂₆H₃₇N₃O₄S₂

Experimental data

Retention time	44.54
Adduct	[M+H]+
Actual mz	520.229
Theoretical mz	520.23
Error	0.96
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4335

Identifiers and class information

Inchi key	LKMILIKJICSUGF-UHFFFAOYSA-N
Smiles	CC12CCC(C(C1CC3=C(C2CC(=O)NCCN4CCOCC4)N=C(S3)C5=CSC=C5)(C)CO)O
Superclass	Organoheterocyclic compounds
Class	Naphthothiazoles

Plant source

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

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	3860401
PlantCyc ID
UNPD ID
Coconut ID	CNP0161680
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	1
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	519.716
Computed dipole moment(dipole)	6.209
Total solvent accessible surface area (SASA)	804.675
Hydrophobic component of SASA (FOSA)	487.594
Hydrophilic component of SASA (FISA)	100.536
Pie component of the SASA (PISA)	123.657
Weakly polar component of the SASA (WPSA)	92.888
Total solvent accesible volume (volume)	1527.26
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	11.1
Free energy of solvation of dipole (dip^2/V)	0.0252407
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0238926
Globularity descriptor (glob)	0.797052
Predicted polarizability in cubic angstroms (QPpolrz)	51.011
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.346
Predicted octanol/gas partition coefficient (QPlogPoct)	27.741
Predicted water/gas partition coefficient (QPlogPw)	18.169
Predicted octanol/water partition coefficient (QPlogPo/w)	2.664
Predicted aqueous solubility (QPlogS)	-4.097
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.223
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.757
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	194.798
Predicted brain/blood partition coefficient (QPlogBB)	-0.347
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	437.667
Predicted skin permeability, log Kp (QPlogKp)	-4.231
PM3 calculated ionization potential (IP(ev))	8.946
PM3 calculated electron affinity (EA(eV))	0.991
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.097
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	70.566
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	18.823
Van der Waals surface area (PSA)	99.041
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q9NR96	TLR9	Toll-like receptor (TLR7/TLR9)	T11451	SEA
O60760	HPGDS	Hematopoietic prostaglandin D synthase	T19433	SEA
P21452	TACR2	Neurokinin 2 receptor	T52790	SEA
P51679	CCR4	C-C chemokine receptor type 4	T06955	SEA
P47901	AVPR1B	Vasopressin V1b receptor	T59881	SEA
O95602	POLR1A	DNA-directed RNA polymerase I subunit RPA1	T89530	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T11451	DI0095	Colorectal cancer	[ICD-11: 2B91]	Q9NR96	TLR9
T11451	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	Q9NR96	TLR9
T11451	DI0252	Melanoma	[ICD-11: 2C30]	Q9NR96	TLR9
T11451	DI0346	Prostate cancer	[ICD-11: 2C82]	Q9NR96	TLR9
T19433	DI0148	Flatworm infection	[ICD-11: 1F70-1F86]	O60760	HPGDS
T52790	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P21452	TACR2
T06955	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P51679	CCR4
T06955	DI0379	Sezary syndrome	[ICD-11: 2B02]	P51679	CCR4
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