Compound ID	CDAMM00140
Common name	N-({5-[(cyclopropylcarbamoyl)methyl]-3,4-dihydroxyoxolan-2-yl}methyl)morpholine-4-carboxamide
IUPAC name	N-[[5-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]morpholine-4-carboxamide
Molecular formula	C₁₅H₂₅N₃O₆

Experimental data

Retention time	30.56
Adduct	[M+H]+
Actual mz	344.182
Theoretical mz	344.182
Error	0.84
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3037

Identifiers and class information

Inchi key	HYEIFJOLEFMYNP-UHFFFAOYSA-N
Smiles	C1CC1NC(=O)CC2C(C(C(O2)CNC(=O)N3CCOCC3)O)O
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
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74451409
PlantCyc ID
UNPD ID
Coconut ID	CNP0297758
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	2
Number of rotatable bonds (#rotor)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	343.379
Computed dipole moment(dipole)	3.891
Total solvent accessible surface area (SASA)	608.386
Hydrophobic component of SASA (FOSA)	452.096
Hydrophilic component of SASA (FISA)	156.29
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1086.05
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	11.3
Free energy of solvation of dipole (dip^2/V)	0.0139402
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0371475
Globularity descriptor (glob)	0.839883
Predicted polarizability in cubic angstroms (QPpolrz)	32.815
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.313
Predicted octanol/gas partition coefficient (QPlogPoct)	22.449
Predicted water/gas partition coefficient (QPlogPw)	21.12
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.007
Predicted aqueous solubility (QPlogS)	-1.263
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.58
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.374
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	139.627
Predicted brain/blood partition coefficient (QPlogBB)	-1.335
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	147.513
Predicted skin permeability, log Kp (QPlogKp)	-3.728
PM3 calculated ionization potential (IP(ev))	9.417
PM3 calculated electron affinity (EA(eV))	-0.971
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.32
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	59.439
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	46.336
Van der Waals surface area (PSA)	134.049
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)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
O60760	HPGDS	Hematopoietic prostaglandin D synthase	T19433	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T19433	DI0148	Flatworm infection	[ICD-11: 1F70-1F86]	O60760	HPGDS