Compound ID	CDAMM00848
Common name	Gibberellin A53
IUPAC name	12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
Molecular formula	C₂₀H₂₈O₅

Experimental data

Retention time	19.23
Adduct	[M+H]+
Actual mz	349.204
Theoretical mz	349.201
Error	6.66
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.1234

Identifiers and class information

Inchi key	CZEMYYICWZPENF-UHFFFAOYNA-N
Smiles	O=C(O)C1C2C(C(=O)O)(C)CCCC2(C)C3CCC4(O)C(=C)CC13C4
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0036895
KNApSAcK ID	C00000053
FooDB ID	FDB015855
DrugBank ID
ChEBI ID	CHEBI:27433
Pubchem Compound ID	5253706
PlantCyc ID	CPD-695
UNPD ID	UNPD182536
Coconut ID	CNP0179607
LipidMAPS ID	LMPR0104170007
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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	348.438
Computed dipole moment(dipole)	9.369
Total solvent accessible surface area (SASA)	540.556
Hydrophobic component of SASA (FOSA)	340.71
Hydrophilic component of SASA (FISA)	171.226
Pie component of the SASA (PISA)	28.619
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1031.22
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4.75
Free energy of solvation of dipole (dip^2/V)	0.0851158
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.01522
Globularity descriptor (glob)	0.913187
Predicted polarizability in cubic angstroms (QPpolrz)	33.463
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.142
Predicted octanol/gas partition coefficient (QPlogPoct)	19.134
Predicted water/gas partition coefficient (QPlogPw)	10.79
Predicted octanol/water partition coefficient (QPlogPo/w)	3.365
Predicted aqueous solubility (QPlogS)	-3.802
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.223
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.542
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	15.113
Predicted brain/blood partition coefficient (QPlogBB)	-0.986
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	8.616
Predicted skin permeability, log Kp (QPlogKp)	-4.286
PM3 calculated ionization potential (IP(ev))	10.029
PM3 calculated electron affinity (EA(eV))	-0.841
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.003
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	67.755
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)	107.26
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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
P28845	HSD11B1	11-beta-hydroxysteroid dehydrogenase 1	T65200	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T65200	DI0210	Influenza	[ICD-11: 1E30-1E32]	P28845	HSD11B1
T65200	DI0239	Lupus erythematosus	[ICD-11: 4A40]	P28845	HSD11B1
T65200	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P28845	HSD11B1