Compound ID	CDAMM02412
Common name	Clivatine
IUPAC name	(4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl) 3-hydroxybutanoate
Molecular formula	C₂₁H₂₅NO₇

Experimental data

Retention time	0.43
Adduct	[M+NH4]+
Actual mz	421.198
Theoretical mz	421.197
Error	2.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7958

Identifiers and class information

Inchi key	QYVZOJWDWWFSQK-UHFFFAOYNA-N
Smiles	O=C1OC2C(OC(=O)CC(O)C)CC3CCN(C)C3C2C4=CC=5OCOC5C=C14
Superclass	Alkaloids and derivatives
Class	Amaryllidaceae alkaloids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00024374
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14061721
PlantCyc ID
UNPD ID	UNPD54863
Coconut ID	CNP0299042
LipidMAPS ID
NANPDB ID	NANPDB_221

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)	0
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	403.431
Computed dipole moment(dipole)	8.158
Total solvent accessible surface area (SASA)	631.397
Hydrophobic component of SASA (FOSA)	423.305
Hydrophilic component of SASA (FISA)	132.619
Pie component of the SASA (PISA)	75.473
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1174.15
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	9.2
Free energy of solvation of dipole (dip^2/V)	0.0566764
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.852469
Predicted polarizability in cubic angstroms (QPpolrz)	38.988
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.607
Predicted octanol/gas partition coefficient (QPlogPoct)	18.427
Predicted water/gas partition coefficient (QPlogPw)	10.834
Predicted octanol/water partition coefficient (QPlogPo/w)	1.118
Predicted aqueous solubility (QPlogS)	-1.494
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.941
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.005
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	136.514
Predicted brain/blood partition coefficient (QPlogBB)	-0.496
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	63.6
Predicted skin permeability, log Kp (QPlogKp)	-5.376
PM3 calculated ionization potential (IP(ev))	9.298
PM3 calculated electron affinity (EA(eV))	0.679
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.604
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	71.709
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)	114.814
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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