Compound ID	CDAMM02730
Common name	Meliavolkinin
IUPAC name	[16-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] benzoate
Molecular formula	C₃₅H₄₂O₇

Experimental data

Retention time	11.99
Adduct	[M+H]+
Actual mz	575.308
Theoretical mz	575.3
Error	14.29
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9714

Identifiers and class information

Inchi key	OVRHPVPNJONXSX-JNMWFZIXNA-N
Smiles	O=C(OC1CC(OC(=O)C)C2(C)COC3C(O)C4(C5=CCC(C6=COC=C6)C5(C)CCC4C1(C)C32)C)C=7C=CC=CC7
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00049819
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73797337
PlantCyc ID
UNPD ID	UNPD140402
Coconut ID	CNP0258917
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)	4
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	574.713
Computed dipole moment(dipole)	5.617
Total solvent accessible surface area (SASA)	819.324
Hydrophobic component of SASA (FOSA)	397.781
Hydrophilic component of SASA (FISA)	102.709
Pie component of the SASA (PISA)	318.834
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1642.95
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	7.9
Free energy of solvation of dipole (dip^2/V)	0.0192041
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0096421
Globularity descriptor (glob)	0.821851
Predicted polarizability in cubic angstroms (QPpolrz)	60.073
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.498
Predicted octanol/gas partition coefficient (QPlogPoct)	26.373
Predicted water/gas partition coefficient (QPlogPw)	12.922
Predicted octanol/water partition coefficient (QPlogPo/w)	5.957
Predicted aqueous solubility (QPlogS)	-7.518
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.506
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.935
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1051.74
Predicted brain/blood partition coefficient (QPlogBB)	-0.691
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	522.434
Predicted skin permeability, log Kp (QPlogKp)	-1.905
PM3 calculated ionization potential (IP(ev))	9.248
PM3 calculated electron affinity (EA(eV))	0.531
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	1.338
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	89.993
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)	102.052
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
P41145	OPRK1	Kappa Opioid receptor	T60693	SEA
P07900	HSP90AA1	Heat shock protein HSP 90-alpha	T18477	SwissTargetPrediction
O75908	SOAT2	Acyl coenzyme A:cholesterol acyltransferase 2	T14463	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
T60693	DI0304	Non-specific cutaneous vascular symptom	[ICD-11: ME64]	P41145	OPRK1
T60693	DI0324	Pain	[ICD-11: MG30-MG3Z]	P41145	OPRK1
T60693	DI0349	Pruritus	[ICD-11: EC90]	P41145	OPRK1
T18477	DI0015	Acute upper respiratory infection	[ICD-11: CA07]	P07900	HSP90AA1
T18477	DI0037	Asthma	[ICD-11: CA23]	P07900	HSP90AA1
T14463	DI0017	Adrenal cancer	[ICD-11: 2D11]	O75908	SOAT2