Compound ID	CDAMM02474
Common name	(+)-Hupeol
IUPAC name	10-hydroxy-11-oxa-7-azatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Molecular formula	C₁₁H₁₃NO₃

Experimental data

Retention time	14.72
Adduct	[M+H]+
Actual mz	208.096
Theoretical mz	208.097
Error	3.73
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8516

Identifiers and class information

Inchi key	IDNAHIFOTYBRCJ-LXKBQNCJNA-N
Smiles	O=C1C=CC=C2N1CC3CC2COC3O
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00025361
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85303780
PlantCyc ID
UNPD ID
Coconut ID	CNP0424645
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)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	207.229
Computed dipole moment(dipole)	5.01
Total solvent accessible surface area (SASA)	384.264
Hydrophobic component of SASA (FOSA)	176.158
Hydrophilic component of SASA (FISA)	93.13
Pie component of the SASA (PISA)	114.976
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	651.122
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.4
Free energy of solvation of dipole (dip^2/V)	0.038546
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0166552
Globularity descriptor (glob)	0.94546
Predicted polarizability in cubic angstroms (QPpolrz)	20.36
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.423
Predicted octanol/gas partition coefficient (QPlogPoct)	11.666
Predicted water/gas partition coefficient (QPlogPw)	9.607
Predicted octanol/water partition coefficient (QPlogPo/w)	0.355
Predicted aqueous solubility (QPlogS)	-1.248
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.448
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.963
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1296.41
Predicted brain/blood partition coefficient (QPlogBB)	-0.191
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	654.956
Predicted skin permeability, log Kp (QPlogKp)	-2.735
PM3 calculated ionization potential (IP(ev))	8.798
PM3 calculated electron affinity (EA(eV))	0.25
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.708
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	84.738
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)	60.043
Number of nitrogen and oxygen atoms (#NandO)	4
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
P02708	CHRNA1	Neuronal acetylcholine receptor alpha-1	T04689	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T04689	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P02708	CHRNA1