Compound ID	CDAMM02701
Common name	Caseamembrin A
IUPAC name	[1-acetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
Molecular formula	C₃₁H₄₆O₈

Experimental data

Retention time	11.77
Adduct	[M+H]+
Actual mz	547.324
Theoretical mz	547.326
Error	3.43
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.3726

Identifiers and class information

Inchi key	TZJHOPZZDGIPGM-QGXUIQHENA-N
Smiles	O=C(OC1OC(OC(=O)CCC)C2=CC(OC(=O)C(C)CC)CC3C21C(O)CC(C)C3(C)CCC(=C)C=C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00043351
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	72768905
PlantCyc ID
UNPD ID	UNPD105162
Coconut ID	CNP0182443
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	0
Number of rotatable bonds (#rotor)	12
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	546.7
Computed dipole moment(dipole)	7.092
Total solvent accessible surface area (SASA)	926.632
Hydrophobic component of SASA (FOSA)	694.307
Hydrophilic component of SASA (FISA)	141.643
Pie component of the SASA (PISA)	90.681
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1778.57
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	9.4
Free energy of solvation of dipole (dip^2/V)	0.0282753
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0101443
Globularity descriptor (glob)	0.766136
Predicted polarizability in cubic angstroms (QPpolrz)	58.185
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.772
Predicted octanol/gas partition coefficient (QPlogPoct)	25.961
Predicted water/gas partition coefficient (QPlogPw)	11.606
Predicted octanol/water partition coefficient (QPlogPo/w)	5.597
Predicted aqueous solubility (QPlogS)	-7.514
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.67
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.749
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	449.468
Predicted brain/blood partition coefficient (QPlogBB)	-1.769
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	208.429
Predicted skin permeability, log Kp (QPlogKp)	-2.658
PM3 calculated ionization potential (IP(ev))	9.551
PM3 calculated electron affinity (EA(eV))	0.101
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	1.012
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	81.277
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)	125.257
Number of nitrogen and oxygen atoms (#NandO)	8
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