Compound ID	CDAMM02897
Common name	18-O-diacetyl-16-O-(3-hydroxy-3-methylglutaryl)-7-hydroperoxydolabella-3,8(17) diene-2,16,18 triol
IUPAC name	1-O-[[4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroperoxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methyl] 5-O-methyl 3-hydroxy-3-methylpentanedioate
Molecular formula	C₃₁H₄₈O₁₁

Experimental data

Retention time	14.82
Adduct	[2M+H]+
Actual mz	1193.64
Theoretical mz	1193.65
Error	4.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8719

Identifiers and class information

Inchi key	DWXQHGGTYGGNFZ-ZJNLILGDSA-N
Smiles	O=C(OC1C=C(COC(=O)CC(O)(C)CC(=O)OC)CCC(OO)C(=C)CCC2C(CCC12C)C(OC(=O)C)(C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163054776
PlantCyc ID
UNPD ID	UNPD165971
Coconut ID	CNP0340167
LipidMAPS ID
NANPDB ID	NANPDB_1137

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	596.714
Computed dipole moment(dipole)	7.083
Total solvent accessible surface area (SASA)	873.026
Hydrophobic component of SASA (FOSA)	623.626
Hydrophilic component of SASA (FISA)	235.001
Pie component of the SASA (PISA)	14.399
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1793.98
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	11.15
Free energy of solvation of dipole (dip^2/V)	0.0279662
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0127717
Globularity descriptor (glob)	0.817868
Predicted polarizability in cubic angstroms (QPpolrz)	58.073
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.569
Predicted octanol/gas partition coefficient (QPlogPoct)	27.502
Predicted water/gas partition coefficient (QPlogPw)	13.317
Predicted octanol/water partition coefficient (QPlogPo/w)	4.226
Predicted aqueous solubility (QPlogS)	-5.844
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.413
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.548
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	58.531
Predicted brain/blood partition coefficient (QPlogBB)	-2.502
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	23.016
Predicted skin permeability, log Kp (QPlogKp)	-4.648
PM3 calculated ionization potential (IP(ev))	10.056
PM3 calculated electron affinity (EA(eV))	-0.385
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.703
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	57.406
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)	181.196
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)	2

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