Compound ID	CDAMM01563
Common name	Tetrahelin E
IUPAC name	methyl 4-(3-acetyloxy-2-hydroxy-2-methylbutanoyl)oxy-5-(3-hydroxy-3-methylbutanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
Molecular formula	C₂₈H₃₈O₁₂

Experimental data

Retention time	5.69
Adduct	[M+Na]+
Actual mz	589.228
Theoretical mz	589.225
Error	4.55
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3443

Identifiers and class information

Inchi key	OOBGGZKARNTUOS-QOZIAXCINA-N
Smiles	O=C(OC)C1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(O)(C)C(OC(=O)C)C)C1OC(=O)CC(O)(C)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	C00011834
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	53440058
PlantCyc ID
UNPD ID	UNPD143131
Coconut ID	CNP0342127
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)	11
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	566.601
Computed dipole moment(dipole)	4.662
Total solvent accessible surface area (SASA)	767.945
Hydrophobic component of SASA (FOSA)	568.95
Hydrophilic component of SASA (FISA)	170.583
Pie component of the SASA (PISA)	28.411
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1607.02
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	11.5
Free energy of solvation of dipole (dip^2/V)	0.0135254
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.014975
Globularity descriptor (glob)	0.864003
Predicted polarizability in cubic angstroms (QPpolrz)	51.367
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.47
Predicted octanol/gas partition coefficient (QPlogPoct)	24.999
Predicted water/gas partition coefficient (QPlogPw)	13.286
Predicted octanol/water partition coefficient (QPlogPo/w)	3.396
Predicted aqueous solubility (QPlogS)	-4.053
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.975
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.868
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	238.925
Predicted brain/blood partition coefficient (QPlogBB)	-1.623
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	105.275
Predicted skin permeability, log Kp (QPlogKp)	-3.507
PM3 calculated ionization potential (IP(ev))	9.931
PM3 calculated electron affinity (EA(eV))	0.532
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.205
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	63.478
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)	195.572
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
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
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SwissTargetPrediction
P35354	PTGS2	Cyclooxygenase-2	T66665	SwissTargetPrediction
Q05655	PRKCD	Protein kinase C delta	T44861	SwissTargetPrediction

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
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T66665	DI0087	Chronic pain	[ICD-11: MG30]	P35354	PTGS2
T66665	DI0145	Female pelvic pain	[ICD-11: GA34]	P35354	PTGS2
T66665	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P35354	PTGS2
T66665	DI0207	Indeterminate colitis	[ICD-11: DD72]	P35354	PTGS2
T66665	DI0227	Knee osteoarthritis	[ICD-11: FA01]	P35354	PTGS2
T66665	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P35354	PTGS2
T66665	DI0324	Pain	[ICD-11: MG30-MG3Z]	P35354	PTGS2
T66665	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P35354	PTGS2
T66665	DI0416	Tuberculosis	[ICD-11: 1B10-1B12]	P35354	PTGS2
T44861	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	Q05655	PRKCD