Compound ID	CDAMM02802
Common name	(4beta,5beta,6beta,14beta,15alpha,20S,22R)-5,6-Epoxy-4,14,15-trihydroxy-1-oxowitha-2,24-dienolide
IUPAC name	15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,12,13-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Molecular formula	C₂₈H₃₈O₇

Experimental data

Retention time	13.17
Adduct	[M+H]+
Actual mz	487.27
Theoretical mz	487.269
Error	1.69
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6435

Identifiers and class information

Inchi key	TUSMTCBTWSKFRH-UHFFFAOYNA-N
Smiles	O=C1OC(CC(=C1C)C)C(C)C2CC(O)C3(O)C4CC5OC65C(O)C=CC(=O)C6(C)C4CCC23C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0033199
KNApSAcK ID	C00040752
FooDB ID	FDB011211
DrugBank ID
ChEBI ID
Pubchem Compound ID	78384890
PlantCyc ID
UNPD ID	UNPD126142
Coconut ID	CNP0371159
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)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	486.604
Computed dipole moment(dipole)	3.21
Total solvent accessible surface area (SASA)	693.546
Hydrophobic component of SASA (FOSA)	477.507
Hydrophilic component of SASA (FISA)	144.519
Pie component of the SASA (PISA)	71.52
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1396.29
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	11.15
Free energy of solvation of dipole (dip^2/V)	0.0073788
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0278458
Globularity descriptor (glob)	0.871111
Predicted polarizability in cubic angstroms (QPpolrz)	47.198
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.298
Predicted octanol/gas partition coefficient (QPlogPoct)	26.231
Predicted water/gas partition coefficient (QPlogPw)	17.131
Predicted octanol/water partition coefficient (QPlogPo/w)	2.394
Predicted aqueous solubility (QPlogS)	-4.286
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.813
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.959
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	422.11
Predicted brain/blood partition coefficient (QPlogBB)	-1.008
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	194.751
Predicted skin permeability, log Kp (QPlogKp)	-3.451
PM3 calculated ionization potential (IP(ev))	10.06
PM3 calculated electron affinity (EA(eV))	0.279
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.13
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.95
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)	120.739
Number of nitrogen and oxygen atoms (#NandO)	7
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names