Compound ID	CDAMM02664
Common name	Vielanin D
IUPAC name	(9-hydroxy-2,6,6,11,16,22-hexamethyl-13,20-dioxo-19-propan-2-yl-7,8-dioxahexacyclo[13.7.1.01,17.02,14.03,12.05,9]tricosa-3(12),4,16-trien-23-yl) acetate
Molecular formula	C₃₂H₄₂O₇

Experimental data

Retention time	13.4
Adduct	[M+Na]+
Actual mz	561.285
Theoretical mz	561.282
Error	4.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4406

Identifiers and class information

Inchi key	NJKPJOXZONOTJC-GMQNYGSDNA-N
Smiles	O=C(OC1C2C(=C3CC(C(=O)CC(C)C31C4(C=5C=C6C(O)(OOC6(C)C)CC(C5C(=O)C24)C)C)C(C)C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00036240
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	22298402
PlantCyc ID
UNPD ID	UNPD130366
Coconut ID	CNP0317907
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)	3
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	538.68
Computed dipole moment(dipole)	3.265
Total solvent accessible surface area (SASA)	763.498
Hydrophobic component of SASA (FOSA)	607.202
Hydrophilic component of SASA (FISA)	155.326
Pie component of the SASA (PISA)	0.97
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1603.69
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.25
Free energy of solvation of dipole (dip^2/V)	0.0066459
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0108055
Globularity descriptor (glob)	0.867835
Predicted polarizability in cubic angstroms (QPpolrz)	56.109
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.133
Predicted octanol/gas partition coefficient (QPlogPoct)	24.973
Predicted water/gas partition coefficient (QPlogPw)	11.549
Predicted octanol/water partition coefficient (QPlogPo/w)	4.845
Predicted aqueous solubility (QPlogS)	-6.556
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.913
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.675
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	333.381
Predicted brain/blood partition coefficient (QPlogBB)	-0.992
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	150.906
Predicted skin permeability, log Kp (QPlogKp)	-4.091
PM3 calculated ionization potential (IP(ev))	9.819
PM3 calculated electron affinity (EA(eV))	1.194
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	1.223
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.514
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)	122.796
Number of nitrogen and oxygen atoms (#NandO)	7
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names