Compound ID	CDAMM01412
Common name	Tetraludin A
IUPAC name	methyl 5-acetyloxy-4-(2,3-dihydroxy-2-methylbutanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
Molecular formula	C₂₃H₃₀O₁₀

Experimental data

Retention time	8.07
Adduct	[M+H]+
Actual mz	467.186
Theoretical mz	467.191
Error	10.44
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.376

Identifiers and class information

Inchi key	WKVRXCYBZOWRLM-PHNCJMPCNA-N
Smiles	O=C(OC)C1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(O)(C)C(O)C)C1OC(=O)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00011836
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	328648
PlantCyc ID
UNPD ID	UNPD11510
Coconut ID	CNP0281998
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)	8
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	466.484
Computed dipole moment(dipole)	6.189
Total solvent accessible surface area (SASA)	682.38
Hydrophobic component of SASA (FOSA)	473.117
Hydrophilic component of SASA (FISA)	180.534
Pie component of the SASA (PISA)	28.729
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1353.61
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	10.45
Free energy of solvation of dipole (dip^2/V)	0.0282938
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0153141
Globularity descriptor (glob)	0.867232
Predicted polarizability in cubic angstroms (QPpolrz)	43.155
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.434
Predicted octanol/gas partition coefficient (QPlogPoct)	21.788
Predicted water/gas partition coefficient (QPlogPw)	12.778
Predicted octanol/water partition coefficient (QPlogPo/w)	2.201
Predicted aqueous solubility (QPlogS)	-3.503
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.387
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.817
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	192.265
Predicted brain/blood partition coefficient (QPlogBB)	-1.519
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	83.24
Predicted skin permeability, log Kp (QPlogKp)	-3.977
PM3 calculated ionization potential (IP(ev))	9.974
PM3 calculated electron affinity (EA(eV))	0.59
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.108
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	80.707
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)	172.151
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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