Compound ID	CDAMM02500
Common name	Hugonianene B
IUPAC name	4-methoxy-3,5,5,9-tetramethyl-2,3,4,6,7,8-hexahydro-1H-benzo[7]annulen-4a-ol
Molecular formula	C₁₆H₂₈O₂

Experimental data

Retention time	4.5
Adduct	[M+H]+
Actual mz	253.217
Theoretical mz	253.216
Error	1.67
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9331

Identifiers and class information

Inchi key	HBXDKYNYHSDLSQ-BGEYKBDRNA-N
Smiles	OC12C(=C(C)CCCC1(C)C)CCC(C)C2OC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00033921
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162919838
PlantCyc ID
UNPD ID	UNPD46621
Coconut ID	CNP0189216
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	252.396
Computed dipole moment(dipole)	2.611
Total solvent accessible surface area (SASA)	482.904
Hydrophobic component of SASA (FOSA)	466.753
Hydrophilic component of SASA (FISA)	16.004
Pie component of the SASA (PISA)	0.147
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	888.123
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2.45
Free energy of solvation of dipole (dip^2/V)	0.0076789
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0050735
Globularity descriptor (glob)	0.925308
Predicted polarizability in cubic angstroms (QPpolrz)	28.106
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.171
Predicted octanol/gas partition coefficient (QPlogPoct)	11.242
Predicted water/gas partition coefficient (QPlogPw)	4.428
Predicted octanol/water partition coefficient (QPlogPo/w)	3.711
Predicted aqueous solubility (QPlogS)	-3.865
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.105
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.741
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6984.43
Predicted brain/blood partition coefficient (QPlogBB)	0.318
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4043.48
Predicted skin permeability, log Kp (QPlogKp)	-1.622
PM3 calculated ionization potential (IP(ev))	8.958
PM3 calculated electron affinity (EA(eV))	-1.099
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.491
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)	19.569
Number of nitrogen and oxygen atoms (#NandO)	2
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