Compound ID	CDAMM02852
Common name	Physapruin B
IUPAC name	[5-butoxy-17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-14,17-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate
Molecular formula	C₃₄H₅₀O₉

Experimental data

Retention time	15.56
Adduct	[M+H]+
Actual mz	603.355
Theoretical mz	603.352
Error	5.01
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5429

Identifiers and class information

Inchi key	BUTLOLBCWDNVGA-UHFFFAOYNA-N
Smiles	O=C1OC(CC(=C1C)C)C(O)(C)C2(O)CCC3(O)C4CC(OC(=O)C)C5(OCCCC)CC=CC(=O)C5(C)C4CCC32C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0040671
KNApSAcK ID
FooDB ID	FDB020468
DrugBank ID
ChEBI ID
Pubchem Compound ID	131752899
PlantCyc ID
UNPD ID	UNPD112913
Coconut ID	CNP0212673
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)	10
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	602.764
Computed dipole moment(dipole)	7.788
Total solvent accessible surface area (SASA)	887.658
Hydrophobic component of SASA (FOSA)	648.572
Hydrophilic component of SASA (FISA)	171.462
Pie component of the SASA (PISA)	67.624
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1779.18
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	10
Free energy of solvation of dipole (dip^2/V)	0.0340862
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0195126
Globularity descriptor (glob)	0.799956
Predicted polarizability in cubic angstroms (QPpolrz)	59.274
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.963
Predicted octanol/gas partition coefficient (QPlogPoct)	30.027
Predicted water/gas partition coefficient (QPlogPw)	15.52
Predicted octanol/water partition coefficient (QPlogPo/w)	4.891
Predicted aqueous solubility (QPlogS)	-6.92
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.664
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.091
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	234.384
Predicted brain/blood partition coefficient (QPlogBB)	-1.825
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	103.114
Predicted skin permeability, log Kp (QPlogKp)	-3.481
PM3 calculated ionization potential (IP(ev))	10.114
PM3 calculated electron affinity (EA(eV))	0.397
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.975
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.041
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)	137.121
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SwissTargetPrediction
Q08499	PDE4D	Phosphodiesterase 4D	T02001	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
T02001	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	Q08499	PDE4D
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