Compound ID	CDAMM02871
Common name	2-Acetoxy-4,5-dihydroxykleinifulgin
IUPAC name	[9-acetyloxy-6,7-dihydroxy-1,7-dimethyl-2,8-bis(2-methylbut-2-enoyloxy)-4-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undecan-3-yl] 2-methylbutanoate
Molecular formula	C₃₂H₄₈O₁₁

Experimental data

Retention time	26.28
Adduct	[M+K]+
Actual mz	647.275
Theoretical mz	647.283
Error	12.14
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7105

Identifiers and class information

Inchi key	KFQZVOVQZZCJFE-YAIZVODPNA-N
Smiles	O=C(OC1C(OC(=O)C)C2OC2(C)C(OC(=O)C(=CC)C)C(OC(=O)C(C)CC)C(C(=C)C)CC(O)C1(O)C)C(=CC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00012076
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162917172
PlantCyc ID
UNPD ID	UNPD117829
Coconut ID	CNP0186511
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)	11
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	608.725
Computed dipole moment(dipole)	7.097
Total solvent accessible surface area (SASA)	865.508
Hydrophobic component of SASA (FOSA)	721.224
Hydrophilic component of SASA (FISA)	116.301
Pie component of the SASA (PISA)	27.984
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1815.02
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	12.45
Free energy of solvation of dipole (dip^2/V)	0.0277489
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0203429
Globularity descriptor (glob)	0.831409
Predicted polarizability in cubic angstroms (QPpolrz)	59.687
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.136
Predicted octanol/gas partition coefficient (QPlogPoct)	29.769
Predicted water/gas partition coefficient (QPlogPw)	15.549
Predicted octanol/water partition coefficient (QPlogPo/w)	4.604
Predicted aqueous solubility (QPlogS)	-5.539
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.875
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.393
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	781.663
Predicted brain/blood partition coefficient (QPlogBB)	-1.221
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	379.068
Predicted skin permeability, log Kp (QPlogKp)	-2.508
PM3 calculated ionization potential (IP(ev))	10.004
PM3 calculated electron affinity (EA(eV))	0.258
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.602
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.763
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)	168.009
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