Compound ID	CDAMM01454
Common name	Lepidimoic acid
IUPAC name	3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Molecular formula	C₁₂H₁₈O₁₀

Experimental data

Retention time	5.06
Adduct	[M+H]+
Actual mz	323.101
Theoretical mz	323.097
Error	11.84
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4113

Identifiers and class information

Inchi key	PBUKNNGDHZLXKG-UHFFFAOYNA-N
Smiles	O=C(O)C=1OC(OC2C(O)OC(C)C(O)C2O)C(O)C(O)C1
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0041096
KNApSAcK ID	C00007670
FooDB ID	FDB020978
DrugBank ID
ChEBI ID	CHEBI:62476
Pubchem Compound ID	4479101
PlantCyc ID
UNPD ID	UNPD106004
Coconut ID	CNP0256123
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	322.268
Computed dipole moment(dipole)	3.754
Total solvent accessible surface area (SASA)	533.531
Hydrophobic component of SASA (FOSA)	198.397
Hydrophilic component of SASA (FISA)	303.994
Pie component of the SASA (PISA)	31.14
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	921.497
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	14.65
Free energy of solvation of dipole (dip^2/V)	0.0152895
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0672595
Globularity descriptor (glob)	0.858357
Predicted polarizability in cubic angstroms (QPpolrz)	25.885
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.498
Predicted octanol/gas partition coefficient (QPlogPoct)	25.524
Predicted water/gas partition coefficient (QPlogPw)	24.736
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.195
Predicted aqueous solubility (QPlogS)	-1.668
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.819
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.165
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.286
Predicted brain/blood partition coefficient (QPlogBB)	-2.669
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.302
Predicted skin permeability, log Kp (QPlogKp)	-6.244
PM3 calculated ionization potential (IP(ev))	10.274
PM3 calculated electron affinity (EA(eV))	0.333
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.318
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	10.382
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)	181.221
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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
P23526	AHCY	Adenosylhomocysteinase	T68698	SwissTargetPrediction
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD