Compound ID	CDAMM01720
Common name	6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide
IUPAC name	(6,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
Molecular formula	C₂₀H₂₈O₇

Experimental data

Retention time	7.42
Adduct	[M+K]+
Actual mz	419.145
Theoretical mz	419.147
Error	5.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3461

Identifiers and class information

Inchi key	MSDFIROCDXOIAM-RMKNXTFCNA-N
Smiles	O=C(OC1C2=C(C(=O)OC2(O)C(O)C3CCC(O)C(C)C13C)C)C(=CC)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	HMDB0041228
KNApSAcK ID
FooDB ID	FDB021130
DrugBank ID
ChEBI ID
Pubchem Compound ID	85170998
PlantCyc ID
UNPD ID	UNPD73049
Coconut ID	CNP0119730
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)	5
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	380.437
Computed dipole moment(dipole)	8.12
Total solvent accessible surface area (SASA)	590.752
Hydrophobic component of SASA (FOSA)	394.797
Hydrophilic component of SASA (FISA)	192.208
Pie component of the SASA (PISA)	3.747
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1125.92
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.15
Free energy of solvation of dipole (dip^2/V)	0.0585608
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0268273
Globularity descriptor (glob)	0.885996
Predicted polarizability in cubic angstroms (QPpolrz)	35.731
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.844
Predicted octanol/gas partition coefficient (QPlogPoct)	21.892
Predicted water/gas partition coefficient (QPlogPw)	14.777
Predicted octanol/water partition coefficient (QPlogPo/w)	1.149
Predicted aqueous solubility (QPlogS)	-3.284
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.508
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.395
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	149.002
Predicted brain/blood partition coefficient (QPlogBB)	-1.37
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	63.193
Predicted skin permeability, log Kp (QPlogKp)	-4.569
PM3 calculated ionization potential (IP(ev))	10.3
PM3 calculated electron affinity (EA(eV))	0.768
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.164
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.569
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)	122.823
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

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