Compound ID	CDAMM01816
Common name	Subamolide A
IUPAC name	4-hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one
Molecular formula	C₂₀H₃₆O₄

Experimental data

Retention time	6.09
Adduct	[M+K]+
Actual mz	379.224
Theoretical mz	379.224
Error	0.37
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0275

Identifiers and class information

Inchi key	YLCXJNOKPGBEPM-MCRFDLOANA-N
Smiles	O=C1OC(OC)(C)C(O)C1=CCCCCCCCCCCCCC
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00040401
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162986152
PlantCyc ID
UNPD ID	UNPD136022
Coconut ID	CNP0258670
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)	15
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	340.502
Computed dipole moment(dipole)	5.994
Total solvent accessible surface area (SASA)	756.898
Hydrophobic component of SASA (FOSA)	668.595
Hydrophilic component of SASA (FISA)	83.043
Pie component of the SASA (PISA)	5.26
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1315.45
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.45
Free energy of solvation of dipole (dip^2/V)	0.0273091
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0072004
Globularity descriptor (glob)	0.767086
Predicted polarizability in cubic angstroms (QPpolrz)	36.909
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.464
Predicted octanol/gas partition coefficient (QPlogPoct)	15.68
Predicted water/gas partition coefficient (QPlogPw)	5.665
Predicted octanol/water partition coefficient (QPlogPo/w)	4.674
Predicted aqueous solubility (QPlogS)	-5.583
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.133
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.326
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1615.85
Predicted brain/blood partition coefficient (QPlogBB)	-1.281
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	831.014
Predicted skin permeability, log Kp (QPlogKp)	-1.591
PM3 calculated ionization potential (IP(ev))	10.799
PM3 calculated electron affinity (EA(eV))	0.566
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.47
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)	64.435
Number of nitrogen and oxygen atoms (#NandO)	4
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
Q02156	PRKCE	Protein kinase C epsilon	T00895	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
T00895	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	Q02156	PRKCE
T00895	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q02156	PRKCE