Compound ID	CDAMM01186
Common name	Coagulin R 3-glucoside
IUPAC name	16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadec-4-en-9-one
Molecular formula	C₃₄H₄₈O₁₁

Experimental data

Retention time	5.84
Adduct	[M+H]+
Actual mz	633.33
Theoretical mz	633.327
Error	3.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.719

Identifiers and class information

Inchi key	BVSRDECOTMKNFS-UHFFFAOYNA-N
Smiles	O=C1OC(CC(=C1C)C)C2(OC34CCC2(O)C4(C)CCC5C3CC=C6CC(OC7OC(CO)C(O)C(O)C7O)CC(=O)C65C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0033207
KNApSAcK ID
FooDB ID	FDB011220
DrugBank ID
ChEBI ID
Pubchem Compound ID	73208739
PlantCyc ID
UNPD ID	UNPD13798
Coconut ID	CNP0230543
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)	8
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	632.747
Computed dipole moment(dipole)	6.518
Total solvent accessible surface area (SASA)	903.085
Hydrophobic component of SASA (FOSA)	623.135
Hydrophilic component of SASA (FISA)	249.669
Pie component of the SASA (PISA)	30.281
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1783.19
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	16.7
Free energy of solvation of dipole (dip^2/V)	0.0238221
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0413498
Globularity descriptor (glob)	0.787473
Predicted polarizability in cubic angstroms (QPpolrz)	60.362
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.847
Predicted octanol/gas partition coefficient (QPlogPoct)	37.118
Predicted water/gas partition coefficient (QPlogPw)	25.804
Predicted octanol/water partition coefficient (QPlogPo/w)	1.438
Predicted aqueous solubility (QPlogS)	-5.409
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.615
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.115
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	42.49
Predicted brain/blood partition coefficient (QPlogBB)	-2.603
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	16.281
Predicted skin permeability, log Kp (QPlogKp)	-5.246
PM3 calculated ionization potential (IP(ev))	9.672
PM3 calculated electron affinity (EA(eV))	0.212
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-0.143
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	38.592
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)	179.313
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P60568	IL2	Interleukin-2	T61698	SEA
O15439	ABCC4	Multidrug resistance protein 4	T39919	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2