Compound ID	CDAMM00628
Common name	Repandin A
IUPAC name	methyl 11-hydroxy-4-[2-(hydroxymethyl)but-2-enoyloxy]-3,10-dimethylidene-5-(2-methylpropanoyloxy)-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
Molecular formula	C₂₅H₃₂O₁₀

Experimental data

Retention time	13.06
Adduct	[M+K]+
Actual mz	531.167
Theoretical mz	531.163
Error	7.04
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6351

Identifiers and class information

Inchi key	MCMVELHRFXLYOT-WAEZOIHFNA-N
Smiles	O=C(OC)C1=CCCC(=C)C(O)C2OC(=O)C(=C)C2C(OC(=O)C(=CC)CO)C1OC(=O)C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper longum L.

External sources

HMDB ID
KNApSAcK ID	C00012282
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163084655
PlantCyc ID
UNPD ID	UNPD30575
Coconut ID	CNP0395228
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	9
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	492.522
Computed dipole moment(dipole)	2.274
Total solvent accessible surface area (SASA)	753.065
Hydrophobic component of SASA (FOSA)	505.865
Hydrophilic component of SASA (FISA)	187.485
Pie component of the SASA (PISA)	59.715
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1478.45
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	11.4
Free energy of solvation of dipole (dip^2/V)	0.0034966
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0151381
Globularity descriptor (glob)	0.833431
Predicted polarizability in cubic angstroms (QPpolrz)	47.805
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.819
Predicted octanol/gas partition coefficient (QPlogPoct)	23.559
Predicted water/gas partition coefficient (QPlogPw)	13.921
Predicted octanol/water partition coefficient (QPlogPo/w)	2.533
Predicted aqueous solubility (QPlogS)	-4.165
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.453
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.512
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	165.189
Predicted brain/blood partition coefficient (QPlogBB)	-1.778
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	70.645
Predicted skin permeability, log Kp (QPlogKp)	-3.9
PM3 calculated ionization potential (IP(ev))	10.293
PM3 calculated electron affinity (EA(eV))	0.432
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.05
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	81.472
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)	172.463
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1