Compound ID	CDAMM01200
Common name	Rupestrinol
IUPAC name	4-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-1-methylcyclohexane-1,2-diol
Molecular formula	C₁₅H₂₈O₄

Experimental data

Retention time	12.61
Adduct	[2M+H]+
Actual mz	545.402
Theoretical mz	545.405
Error	6.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0344

Identifiers and class information

Inchi key	MPIMWQFKDRBXGO-PTRSXMEUNA-N
Smiles	OC(CCC(=C)C1CCC(O)(C)C(O)C1)C(O)(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00012767
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73816843
PlantCyc ID
UNPD ID	UNPD81142
Coconut ID	CNP0239827
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)	9
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	272.384
Computed dipole moment(dipole)	4.244
Total solvent accessible surface area (SASA)	552.063
Hydrophobic component of SASA (FOSA)	378.123
Hydrophilic component of SASA (FISA)	147.731
Pie component of the SASA (PISA)	26.21
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	980.691
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	4.9
Free energy of solvation of dipole (dip^2/V)	0.0183687
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0177516
Globularity descriptor (glob)	0.864698
Predicted polarizability in cubic angstroms (QPpolrz)	27.565
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.505
Predicted octanol/gas partition coefficient (QPlogPoct)	17.202
Predicted water/gas partition coefficient (QPlogPw)	10.93
Predicted octanol/water partition coefficient (QPlogPo/w)	1.903
Predicted aqueous solubility (QPlogS)	-2.816
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.614
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.846
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	393.521
Predicted brain/blood partition coefficient (QPlogBB)	-1.296
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	180.534
Predicted skin permeability, log Kp (QPlogKp)	-3.286
PM3 calculated ionization potential (IP(ev))	10.091
PM3 calculated electron affinity (EA(eV))	-0.845
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.197
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	84.533
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)	81.727
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names