Compound ID	CDAMM02545
Common name	Amphibine H
IUPAC name	N-[1-(10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanamide
Molecular formula	C₃₃H₄₃N₅O₆

Experimental data

Retention time	11.76
Adduct	[M+H]+
Actual mz	606.319
Theoretical mz	606.328
Error	14.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4978

Identifiers and class information

Inchi key	KLYKBXVHBJWDJF-JQIJEIRANA-N
Smiles	O=C(N1CCC2OC=3C=CC(OC)=C(C=CN=C(O)C(N=C(O)C12)CC=4C=CC=CC4)C3)C(N=C(O)C(N(C)C)C)C(C)C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0029333
KNApSAcK ID
FooDB ID	FDB000394
DrugBank ID
ChEBI ID
Pubchem Compound ID	313188
PlantCyc ID
UNPD ID	UNPD110827
Coconut ID	CNP0241851
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)	3
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	605.733
Computed dipole moment(dipole)	13.498
Total solvent accessible surface area (SASA)	882.669
Hydrophobic component of SASA (FOSA)	510.315
Hydrophilic component of SASA (FISA)	120.107
Pie component of the SASA (PISA)	252.247
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1830.98
Number of hydrogen bond donors (donorHB)	2.25
Number of hydrogen bond acceptors (accptHB)	13.25
Free energy of solvation of dipole (dip^2/V)	0.0995027
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0225169
Globularity descriptor (glob)	0.820019
Predicted polarizability in cubic angstroms (QPpolrz)	64.394
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.008
Predicted octanol/gas partition coefficient (QPlogPoct)	33.628
Predicted water/gas partition coefficient (QPlogPw)	22.407
Predicted octanol/water partition coefficient (QPlogPo/w)	2.172
Predicted aqueous solubility (QPlogS)	-3.289
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.857
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.25
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	76.354
Predicted brain/blood partition coefficient (QPlogBB)	-0.711
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	85.448
Predicted skin permeability, log Kp (QPlogKp)	-4.139
PM3 calculated ionization potential (IP(ev))	8.791
PM3 calculated electron affinity (EA(eV))	1.045
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.355
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	47.446
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	46.607
Van der Waals surface area (PSA)	137.548
Number of nitrogen and oxygen atoms (#NandO)	11
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