Compound ID	CDAMM00110
Common name	N-Acetylmuramate
IUPAC name	(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
Molecular formula	C₁₁H₁₉NO₈

Experimental data

Retention time	60.82
Adduct	[M+H]+
Actual mz	294.117
Theoretical mz	294.118
Error	2.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5595

Identifiers and class information

Inchi key	MNLRQHMNZILYPY-FTNICRTINA-N
Smiles	CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0060493
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:28881
Pubchem Compound ID	5462244
PlantCyc ID
UNPD ID
Coconut ID	CNP0347566
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)	1
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	293.273
Computed dipole moment(dipole)	9.408
Total solvent accessible surface area (SASA)	515.969
Hydrophobic component of SASA (FOSA)	273.036
Hydrophilic component of SASA (FISA)	242.933
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	891.757
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	13
Free energy of solvation of dipole (dip^2/V)	0.0992582
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0563385
Globularity descriptor (glob)	0.868372
Predicted polarizability in cubic angstroms (QPpolrz)	24.397
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.376
Predicted octanol/gas partition coefficient (QPlogPoct)	23.479
Predicted water/gas partition coefficient (QPlogPw)	23.178
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.01
Predicted aqueous solubility (QPlogS)	-0.525
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.068
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.48
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	7.227
Predicted brain/blood partition coefficient (QPlogBB)	-2.066
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5.502
Predicted skin permeability, log Kp (QPlogKp)	-5.229
PM3 calculated ionization potential (IP(ev))	9.664
PM3 calculated electron affinity (EA(eV))	-0.57
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.573
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	30.552
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	29.749
Van der Waals surface area (PSA)	163.913
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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
P16278	GLB1	Beta-galactosidase (by homology)	T73134	SEA
Q9BZP6	CHIA	Acidic mammalian chitinase (by homology)	T51597	SEA
P32320	CDA	Cytidine deaminase (by homology)	T79027	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P52789	HK2	Hexokinase type II	T96685	SEA
P16109	SELP	P-selectin	T10965	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
Q07108	CD69	Early activation antigen CD69	T48780	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T73134	DI0242	Lysosomal disease	[ICD-11: 5C56]	P16278	GLB1
T79027	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P32320	CDA
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T96685	DI0133	Epidermal dysplasias	[ICD-11: EK90]	P52789	HK2
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG