Compound ID	CDAMM02057
Common name	Clandonensine
IUPAC name	(3,4a,5-trihydroxy-1-methoxy-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyran-7-yl) acetate
Molecular formula	C₁₂H₂₀O₇

Experimental data

Retention time	0.67
Adduct	[M+H]+
Actual mz	277.124
Theoretical mz	277.128
Error	14.35
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8472

Identifiers and class information

Inchi key	GWGHMCJQYGRQOT-ISJHPZOXNA-N
Smiles	O=C(OC1(C)CC(O)C2(O)CC(O)OC(OC)C21)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00036914
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163050569
PlantCyc ID
UNPD ID	UNPD9986
Coconut ID	CNP0333964
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	5
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	276.286
Computed dipole moment(dipole)	5.181
Total solvent accessible surface area (SASA)	474.378
Hydrophobic component of SASA (FOSA)	329.341
Hydrophilic component of SASA (FISA)	145.037
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	841.314
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.55
Free energy of solvation of dipole (dip^2/V)	0.0319052
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.034869
Globularity descriptor (glob)	0.908544
Predicted polarizability in cubic angstroms (QPpolrz)	24.305
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.981
Predicted octanol/gas partition coefficient (QPlogPoct)	17.465
Predicted water/gas partition coefficient (QPlogPw)	14.545
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.224
Predicted aqueous solubility (QPlogS)	-1.673
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.383
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.012
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	417.367
Predicted brain/blood partition coefficient (QPlogBB)	-0.909
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	192.387
Predicted skin permeability, log Kp (QPlogKp)	-3.712
PM3 calculated ionization potential (IP(ev))	10.586
PM3 calculated electron affinity (EA(eV))	-0.932
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.748
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.538
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)	106.004
Number of nitrogen and oxygen atoms (#NandO)	7
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