Compound ID	CDAMM02881
Common name	Dysoxylin D
IUPAC name	[4,18-diacetyloxy-16-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] 3,4-dimethylpent-2-enoate
Molecular formula	C₃₇H₅₂O₁₀

Experimental data

Retention time	18.82
Adduct	[M+H]+
Actual mz	657.364
Theoretical mz	657.363
Error	0.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2043

Identifiers and class information

Inchi key	GWHCYEGDOGSJQJ-SFMSFHAWNA-N
Smiles	O=C(OC1C2OCC3(C)C(O)CC(OC(=O)C)C(C)(C4CC(OC(=O)C)C5(C(=CCC5C6COC(=O)C6)C14C)C)C23)C=C(C)C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00039077
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162958965
PlantCyc ID
UNPD ID	UNPD27022
Coconut ID	CNP0229931
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	6
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	656.812
Computed dipole moment(dipole)	13.559
Total solvent accessible surface area (SASA)	938.824
Hydrophobic component of SASA (FOSA)	757.623
Hydrophilic component of SASA (FISA)	170.563
Pie component of the SASA (PISA)	10.639
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1932.13
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	12.4
Free energy of solvation of dipole (dip^2/V)	0.0951528
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.013208
Globularity descriptor (glob)	0.799108
Predicted polarizability in cubic angstroms (QPpolrz)	67.419
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.383
Predicted octanol/gas partition coefficient (QPlogPoct)	32.216
Predicted water/gas partition coefficient (QPlogPw)	15.566
Predicted octanol/water partition coefficient (QPlogPo/w)	4.98
Predicted aqueous solubility (QPlogS)	-7.457
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.735
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.833
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	239.031
Predicted brain/blood partition coefficient (QPlogBB)	-1.579
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	105.325
Predicted skin permeability, log Kp (QPlogKp)	-4.049
PM3 calculated ionization potential (IP(ev))	10.029
PM3 calculated electron affinity (EA(eV))	0.087
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	1.043
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.713
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)	162.992
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SwissTargetPrediction
Q02156	PRKCE	Protein kinase C epsilon	T00895	SwissTargetPrediction
Q05655	PRKCD	Protein kinase C delta	T44861	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T00895	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	Q02156	PRKCE
T00895	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q02156	PRKCE
T44861	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	Q05655	PRKCD