Compound ID	CDAMM00182
Common name	N-(7-{1-[(2-cyanoethyl)(methyl)carbamoyl]ethyl}-8-hydroxy-1,4a-dimethyl-decahydronaphthalen-2-yl)pyrimidine-5-carboxamide
IUPAC name	N-[7-[1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
Molecular formula	C₂₄H₃₅N₅O₃

Experimental data

Retention time	46.26
Adduct	[M+H]+
Actual mz	442.282
Theoretical mz	442.281
Error	0.9
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9456

Identifiers and class information

Inchi key	LASZHOMWXMJRPL-UHFFFAOYSA-N
Smiles	CC1C(CCC2(C1C(C(CC2)C(C)C(=O)N(C)CCC#N)O)C)NC(=O)C3=CN=CN=C3
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

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	74578763
PlantCyc ID
UNPD ID
Coconut ID	CNP0055728
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	1
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	441.572
Computed dipole moment(dipole)	7.607
Total solvent accessible surface area (SASA)	719.792
Hydrophobic component of SASA (FOSA)	418.336
Hydrophilic component of SASA (FISA)	179.507
Pie component of the SASA (PISA)	121.95
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1393.56
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	11.7
Free energy of solvation of dipole (dip^2/V)	0.0415209
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0229876
Globularity descriptor (glob)	0.838253
Predicted polarizability in cubic angstroms (QPpolrz)	45.644
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.68
Predicted octanol/gas partition coefficient (QPlogPoct)	25.016
Predicted water/gas partition coefficient (QPlogPw)	17.905
Predicted octanol/water partition coefficient (QPlogPo/w)	1.384
Predicted aqueous solubility (QPlogS)	-4.157
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.201
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.356
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	128.614
Predicted brain/blood partition coefficient (QPlogBB)	-1.622
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	85.282
Predicted skin permeability, log Kp (QPlogKp)	-3.63
PM3 calculated ionization potential (IP(ev))	9.595
PM3 calculated electron affinity (EA(eV))	1.045
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.5
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.799
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	23.16
Van der Waals surface area (PSA)	127.191
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