Compound ID	CDAMM00836
Common name	3-Epigibberellin A1
IUPAC name	5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
Molecular formula	C₁₉H₂₄O₆

Experimental data

Retention time	0.3
Adduct	[M+H]+
Actual mz	349.167
Theoretical mz	349.164
Error	7.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4705

Identifiers and class information

Inchi key	JLJLRLWOEMWYQK-UHFFFAOYNA-N
Smiles	O=C(O)C1C2C3(OC(=O)C2(C)C(O)CC3)C4CCC5(O)C(=C)CC14C5
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0040944
KNApSAcK ID	C00000001
FooDB ID	FDB015848
DrugBank ID
ChEBI ID	CHEBI:27717
Pubchem Compound ID	3509874
PlantCyc ID	CPD1F-139
UNPD ID	UNPD177933
Coconut ID	CNP0162611
LipidMAPS ID	LMPR0104170001
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)	1
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)	-2
Molecular weight (mol_MW)	348.395
Computed dipole moment(dipole)	3.558
Total solvent accessible surface area (SASA)	530.473
Hydrophobic component of SASA (FOSA)	310.317
Hydrophilic component of SASA (FISA)	190.551
Pie component of the SASA (PISA)	29.605
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	994.142
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	7.45
Free energy of solvation of dipole (dip^2/V)	0.0127367
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.024325
Globularity descriptor (glob)	0.9081
Predicted polarizability in cubic angstroms (QPpolrz)	31.988
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.927
Predicted octanol/gas partition coefficient (QPlogPoct)	19.151
Predicted water/gas partition coefficient (QPlogPw)	13.564
Predicted octanol/water partition coefficient (QPlogPo/w)	1.564
Predicted aqueous solubility (QPlogS)	-3.107
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.419
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.353
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	39.13
Predicted brain/blood partition coefficient (QPlogBB)	-1.158
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	18.943
Predicted skin permeability, log Kp (QPlogKp)	-4.639
PM3 calculated ionization potential (IP(ev))	10.086
PM3 calculated electron affinity (EA(eV))	-0.779
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.277
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	64.604
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)	119.105
Number of nitrogen and oxygen atoms (#NandO)	6
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names