Compound ID	CDAMM02875
Common name	[16-Hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
IUPAC name	[16-hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
Molecular formula	C₂₇H₃₄O₆

Experimental data

Retention time	3.97
Adduct	[M+H]+
Actual mz	455.239
Theoretical mz	455.243
Error	8.73
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8039

Identifiers and class information

Inchi key	QMFWFGHTDYSMDQ-ATVHPVEENA-N
Smiles	O=C(OC12C(=O)C(=CC3C(CCC4(OC4C2C(O)C(C)C1)C)C3(C)C)CO)C=5C=CC=CC5
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00051044
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162932212
PlantCyc ID
UNPD ID	UNPD66834
Coconut ID	CNP0202236
LipidMAPS ID
NANPDB ID

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)	5
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	454.562
Computed dipole moment(dipole)	8.443
Total solvent accessible surface area (SASA)	684.94
Hydrophobic component of SASA (FOSA)	404.897
Hydrophilic component of SASA (FISA)	97.434
Pie component of the SASA (PISA)	182.61
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1364.99
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	7.4
Free energy of solvation of dipole (dip^2/V)	0.0522276
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.868822
Predicted polarizability in cubic angstroms (QPpolrz)	47.006
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.803
Predicted octanol/gas partition coefficient (QPlogPoct)	20.314
Predicted water/gas partition coefficient (QPlogPw)	9.458
Predicted octanol/water partition coefficient (QPlogPo/w)	4.136
Predicted aqueous solubility (QPlogS)	-4.508
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.176
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.525
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1180.15
Predicted brain/blood partition coefficient (QPlogBB)	-0.598
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	591.706
Predicted skin permeability, log Kp (QPlogKp)	-2.192
PM3 calculated ionization potential (IP(ev))	9.91
PM3 calculated electron affinity (EA(eV))	0.678
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.389
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
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)	93.505
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
P09382	LGALS1	Galectin-1	T09544	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names