Compound ID	CDAMM02469
Common name	Buxakashmiramine
IUPAC name	N-[15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-4-hydroxy-3,5-dimethoxy-N-methylbenzamide
Molecular formula	C₃₆H₅₆N₂O₅

Experimental data

Retention time	5.06
Adduct	[M+Na]+
Actual mz	619.409
Theoretical mz	619.408
Error	0.94
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6382

Identifiers and class information

Inchi key	HIEGBZPNSCMIJU-OLJYSDQONA-N
Smiles	O=C(C1=CC(OC)=C(O)C(OC)=C1)N(C)C2CCC34CC54CCC6(C)C(CCC6(C)C5CCC3C2(C)CO)C(N(C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00036850
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85111136
PlantCyc ID
UNPD ID	UNPD10961
Coconut ID	CNP0200602
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	0
Number of rotatable bonds (#rotor)	9
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	596.849
Computed dipole moment(dipole)	1.165
Total solvent accessible surface area (SASA)	899.87
Hydrophobic component of SASA (FOSA)	744.503
Hydrophilic component of SASA (FISA)	113.581
Pie component of the SASA (PISA)	41.787
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1823.82
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.95
Free energy of solvation of dipole (dip^2/V)	0.0007442
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0140656
Globularity descriptor (glob)	0.802244
Predicted polarizability in cubic angstroms (QPpolrz)	61.455
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.502
Predicted octanol/gas partition coefficient (QPlogPoct)	28.052
Predicted water/gas partition coefficient (QPlogPw)	12.701
Predicted octanol/water partition coefficient (QPlogPo/w)	5.595
Predicted aqueous solubility (QPlogS)	-6.502
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.749
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.657
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	206.878
Predicted brain/blood partition coefficient (QPlogBB)	-0.757
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	99.678
Predicted skin permeability, log Kp (QPlogKp)	-4.664
PM3 calculated ionization potential (IP(ev))	7.291
PM3 calculated electron affinity (EA(eV))	0.249
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	1.377
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.236
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	83.536
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names