Compound ID	CDAMM00870
Common name	Montanacin
IUPAC name	2-methyl-4-[2,6,11,17-tetrahydroxy-17-[5-(1-hydroxyundecyl)oxolan-2-yl]heptadecyl]-2H-furan-5-one
Molecular formula	C₃₇H₆₈O₈

Experimental data

Retention time	11.74
Adduct	[M+Na]+
Actual mz	663.483
Theoretical mz	663.48
Error	4.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4219

Identifiers and class information

Inchi key	IXSHKIWENQCBDU-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CC(O)CCCC(O)CCCCC(O)CCCCCC(O)C2OC(CC2)C(O)CCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00044238
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14543359
PlantCyc ID
UNPD ID	UNPD121684
Coconut ID	CNP0230216
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	33
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	640.939
Computed dipole moment(dipole)	12.057
Total solvent accessible surface area (SASA)	1298.21
Hydrophobic component of SASA (FOSA)	1056.3
Hydrophilic component of SASA (FISA)	219.005
Pie component of the SASA (PISA)	22.911
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2360.11
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	13.2
Free energy of solvation of dipole (dip^2/V)	0.0615941
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.022736
Globularity descriptor (glob)	0.660351
Predicted polarizability in cubic angstroms (QPpolrz)	67.327
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.064
Predicted octanol/gas partition coefficient (QPlogPoct)	36.467
Predicted water/gas partition coefficient (QPlogPw)	17.534
Predicted octanol/water partition coefficient (QPlogPo/w)	6.284
Predicted aqueous solubility (QPlogS)	-8.799
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.937
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.137
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	82.999
Predicted brain/blood partition coefficient (QPlogBB)	-4.774
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	33.574
Predicted skin permeability, log Kp (QPlogKp)	-2.307
PM3 calculated ionization potential (IP(ev))	10.408
PM3 calculated electron affinity (EA(eV))	0.354
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.599
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.172
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)	147.477
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

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