Compound ID	CDAMM02841
Common name	Dehydrocarpaine I
IUPAC name	13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacont-12-ene-3,16-dione
Molecular formula	C₂₈H₄₈N₂O₄

Experimental data

Retention time	13.15
Adduct	[M+H]+
Actual mz	477.375
Theoretical mz	477.368
Error	13.67
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.588

Identifiers and class information

Inchi key	KGQYREIAHMZYSA-UHFFFAOYNA-N
Smiles	O=C1OC2C(=NC(CCCCCCCC(=O)OC3CCC(NC3C)CCCCCCC1)CC2)C
Superclass	Phenylpropanoids and polyketides
Class	Macrolides and analogues

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0030271
KNApSAcK ID
FooDB ID	FDB002102
DrugBank ID
ChEBI ID
Pubchem Compound ID	131750991
PlantCyc ID
UNPD ID	UNPD60815
Coconut ID	CNP0304114
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	18
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	476.698
Computed dipole moment(dipole)	2.489
Total solvent accessible surface area (SASA)	761.629
Hydrophobic component of SASA (FOSA)	721.585
Hydrophilic component of SASA (FISA)	40.044
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1558.58
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.5
Free energy of solvation of dipole (dip^2/V)	0.0039762
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0085343
Globularity descriptor (glob)	0.853574
Predicted polarizability in cubic angstroms (QPpolrz)	44.663
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.98
Predicted octanol/gas partition coefficient (QPlogPoct)	18.82
Predicted water/gas partition coefficient (QPlogPw)	5.721
Predicted octanol/water partition coefficient (QPlogPo/w)	5.572
Predicted aqueous solubility (QPlogS)	-3.548
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.398
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.627
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1030.55
Predicted brain/blood partition coefficient (QPlogBB)	-0.489
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	565.398
Predicted skin permeability, log Kp (QPlogKp)	-2.592
PM3 calculated ionization potential (IP(ev))	9.257
PM3 calculated electron affinity (EA(eV))	-0.683
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.825
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	88.53
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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