Compound ID	CDAMM00125
Common name	1-[3-hydroxy-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(prop-2-en-1-yl)urea
IUPAC name	1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea
Molecular formula	C₁₄H₂₃N₃O₅

Experimental data

Retention time	35.07
Adduct	[M+H]+
Actual mz	314.171
Theoretical mz	314.171
Error	0.5
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5383

Identifiers and class information

Inchi key	VDTOFIAWBIWPET-UHFFFAOYSA-N
Smiles	C=CCNC(=O)NC1C2COC(O2)C(C1O)N3CCOCC3
Superclass	Organoheterocyclic compounds
Class	Oxepanes

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	74419566
PlantCyc ID
UNPD ID
Coconut ID	CNP0046758
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)	1
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	313.353
Computed dipole moment(dipole)	7.362
Total solvent accessible surface area (SASA)	526.208
Hydrophobic component of SASA (FOSA)	401.304
Hydrophilic component of SASA (FISA)	77.403
Pie component of the SASA (PISA)	47.5
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	952.852
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	10.8
Free energy of solvation of dipole (dip^2/V)	0.0568768
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.035549
Globularity descriptor (glob)	0.889935
Predicted polarizability in cubic angstroms (QPpolrz)	29.864
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.782
Predicted octanol/gas partition coefficient (QPlogPoct)	20.187
Predicted water/gas partition coefficient (QPlogPw)	17.443
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.704
Predicted aqueous solubility (QPlogS)	-0.36
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.067
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.891
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	317.62
Predicted brain/blood partition coefficient (QPlogBB)	0.069
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	234.11
Predicted skin permeability, log Kp (QPlogKp)	-4.457
PM3 calculated ionization potential (IP(ev))	9.119
PM3 calculated electron affinity (EA(eV))	-0.653
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.009
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	67.606
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	19.709
Van der Waals surface area (PSA)	97.647
Number of nitrogen and oxygen atoms (#NandO)	8
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