Compound ID	CDAMM00760
Common name	Caiophoraenin
IUPAC name	5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
Molecular formula	C₁₁H₁₈O₅

Experimental data

Retention time	6.51
Adduct	[M+K]+
Actual mz	269.081
Theoretical mz	269.078
Error	10.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4549

Identifiers and class information

Inchi key	ZVEZLXLQLYOFMK-IGLALYJXNA-N
Smiles	O=C1OC(OC)C2C(CO)CC(O)C2C1C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID	C00044605
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	78297594
PlantCyc ID
UNPD ID	UNPD161407
Coconut ID	CNP0193971
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)	4
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	230.26
Computed dipole moment(dipole)	3.923
Total solvent accessible surface area (SASA)	436.932
Hydrophobic component of SASA (FOSA)	299.584
Hydrophilic component of SASA (FISA)	137.348
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	743.361
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.1
Free energy of solvation of dipole (dip^2/V)	0.020705
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0262172
Globularity descriptor (glob)	0.908277
Predicted polarizability in cubic angstroms (QPpolrz)	21.027
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.743
Predicted octanol/gas partition coefficient (QPlogPoct)	13.897
Predicted water/gas partition coefficient (QPlogPw)	11.73
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.187
Predicted aqueous solubility (QPlogS)	-1.422
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.101
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.016
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	493.662
Predicted brain/blood partition coefficient (QPlogBB)	-0.788
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	230.666
Predicted skin permeability, log Kp (QPlogKp)	-3.667
PM3 calculated ionization potential (IP(ev))	10.831
PM3 calculated electron affinity (EA(eV))	-0.879
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.793
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	74.056
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)	86.19
Number of nitrogen and oxygen atoms (#NandO)	5
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