Compound ID	CDAMM01272
Common name	Bakkenolide C
IUPAC name	(3-hydroxy-7,7a-dimethyl-4\'-methylidene-2\'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3\'-oxolane]-4-yl) 2-methylbut-2-enoate
Molecular formula	C₂₀H₂₈O₅

Experimental data

Retention time	17.71
Adduct	[M+H]+
Actual mz	349.205
Theoretical mz	349.201
Error	11.24
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9422

Identifiers and class information

Inchi key	KVPXGWXTEOVUGO-IZZDOVSWNA-N
Smiles	O=C(OC1CCC(C)C2(C)CC3(C(=O)OCC3=C)C(O)C12)C(=CC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0034999
KNApSAcK ID
FooDB ID	FDB013603
DrugBank ID
ChEBI ID
Pubchem Compound ID	85417276
PlantCyc ID
UNPD ID	UNPD98626
Coconut ID	CNP0174864
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	348.438
Computed dipole moment(dipole)	4.152
Total solvent accessible surface area (SASA)	585.148
Hydrophobic component of SASA (FOSA)	457.152
Hydrophilic component of SASA (FISA)	92.826
Pie component of the SASA (PISA)	35.171
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1100.5
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	5.7
Free energy of solvation of dipole (dip^2/V)	0.0156653
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.880965
Predicted polarizability in cubic angstroms (QPpolrz)	36.298
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.44
Predicted octanol/gas partition coefficient (QPlogPoct)	14.875
Predicted water/gas partition coefficient (QPlogPw)	6.951
Predicted octanol/water partition coefficient (QPlogPo/w)	3.098
Predicted aqueous solubility (QPlogS)	-3.833
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.96
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.626
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1305.07
Predicted brain/blood partition coefficient (QPlogBB)	-0.415
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	659.686
Predicted skin permeability, log Kp (QPlogKp)	-2.818
PM3 calculated ionization potential (IP(ev))	10.053
PM3 calculated electron affinity (EA(eV))	0.065
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.161
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	81.454
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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