Compound ID	CDAMM01688
Common name	Obtusilactone A
IUPAC name	4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one
Molecular formula	C₁₉H₃₂O₃

Experimental data

Retention time	19.38
Adduct	[2M+Na]+
Actual mz	639.466
Theoretical mz	639.459
Error	10.92
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0429

Identifiers and class information

Inchi key	FCLYKYQBTSMTJB-ICFOKQHNNA-N
Smiles	O=C1OC(=C)C(O)C1=CCCCCCCCCCCCCC
Superclass	Organoheterocyclic compounds
Class	Oxolanes

Plant source

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

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0030960
KNApSAcK ID	C00030535
FooDB ID	FDB002939
DrugBank ID
ChEBI ID
Pubchem Compound ID	76005700
PlantCyc ID
UNPD ID	UNPD140195
Coconut ID	CNP0235828
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)	15
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	308.46
Computed dipole moment(dipole)	6.001
Total solvent accessible surface area (SASA)	719.171
Hydrophobic component of SASA (FOSA)	574.481
Hydrophilic component of SASA (FISA)	96.368
Pie component of the SASA (PISA)	48.322
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1235.29
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4.2
Free energy of solvation of dipole (dip^2/V)	0.0291546
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0058401
Globularity descriptor (glob)	0.774187
Predicted polarizability in cubic angstroms (QPpolrz)	34.112
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.046
Predicted octanol/gas partition coefficient (QPlogPoct)	14.202
Predicted water/gas partition coefficient (QPlogPw)	4.727
Predicted octanol/water partition coefficient (QPlogPo/w)	4.658
Predicted aqueous solubility (QPlogS)	-5.387
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.038
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.416
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1207.93
Predicted brain/blood partition coefficient (QPlogBB)	-1.412
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	606.776
Predicted skin permeability, log Kp (QPlogKp)	-1.685
PM3 calculated ionization potential (IP(ev))	10.069
PM3 calculated electron affinity (EA(eV))	0.424
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.512
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)	60.888
Number of nitrogen and oxygen atoms (#NandO)	3
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
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
Q02156	PRKCE	Protein kinase C epsilon	T00895	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T00895	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	Q02156	PRKCE
T00895	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q02156	PRKCE