Compound ID	CDAMM02732
Common name	Isotaxine B
IUPAC name	(9-acetyloxy-1,2,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(dimethylamino)-3-phenylpropanoate
Molecular formula	C₃₃H₄₅NO₈

Experimental data

Retention time	14.7
Adduct	[2M+Na]+
Actual mz	1189.62
Theoretical mz	1189.62
Error	2.71
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.119

Identifiers and class information

Inchi key	OHBWHOURHPCGFY-HUIWKOHQNA-N
Smiles	O=C(OC1C(O)C2=C(C(=O)CC(O)(C(O)C3C(=C)C(OC(=O)CC(C=4C=CC=CC4)N(C)C)CCC13C)C2(C)C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00043622
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73802029
PlantCyc ID
UNPD ID
Coconut ID	CNP0080220
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	1
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)	9
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	583.72
Computed dipole moment(dipole)	8.831
Total solvent accessible surface area (SASA)	874.298
Hydrophobic component of SASA (FOSA)	513.017
Hydrophilic component of SASA (FISA)	169.61
Pie component of the SASA (PISA)	191.671
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1736.72
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	12.15
Free energy of solvation of dipole (dip^2/V)	0.044905
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0240701
Globularity descriptor (glob)	0.799205
Predicted polarizability in cubic angstroms (QPpolrz)	59.401
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.47
Predicted octanol/gas partition coefficient (QPlogPoct)	31.58
Predicted water/gas partition coefficient (QPlogPw)	18.657
Predicted octanol/water partition coefficient (QPlogPo/w)	3.4
Predicted aqueous solubility (QPlogS)	-4.94
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.418
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.421
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	60.868
Predicted brain/blood partition coefficient (QPlogBB)	-1.351
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	26.564
Predicted skin permeability, log Kp (QPlogKp)	-5.169
PM3 calculated ionization potential (IP(ev))	9.263
PM3 calculated electron affinity (EA(eV))	0.298
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	0.517
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	65.832
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)	140.781
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P22001	KCNA3	Voltage-gated potassium channel subunit Kv1.3	T76914	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T76914	DI0198	Idiopathic inflammatory myopathy	[ICD-11: 4A41]	P22001	KCNA3
T76914	DI0351	Psoriasis	[ICD-11: EA90]	P22001	KCNA3
T76914	DI0352	Psoriatic arthritis	[ICD-11: FA21]	P22001	KCNA3