Compound ID	CDAMM01258
Common name	Methylene-bismehranine
IUPAC name	[6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylbut-2-enoate
Molecular formula	C₃₂H₄₀O₉

Experimental data

Retention time	0.3
Adduct	[M+NH4]+
Actual mz	586.309
Theoretical mz	586.301
Error	13.78
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6779

Identifiers and class information

Inchi key	JJTOVDGWVPPWNZ-PNHRFNMZNA-N
Smiles	O=C(OC1C2(O)C=C3C4CC(=O)OC(C5=COC=C5)C4(C)CCC3C(C2=O)(C)C(CC(=O)OC)C1(C)C)C(=CC)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00041063
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85236827
PlantCyc ID
UNPD ID	UNPD27655
Coconut ID	CNP0186875
LipidMAPS ID
NANPDB ID	NANPDB_2961

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)	-2
Molecular weight (mol_MW)	568.663
Computed dipole moment(dipole)	8.354
Total solvent accessible surface area (SASA)	829.644
Hydrophobic component of SASA (FOSA)	507.615
Hydrophilic component of SASA (FISA)	181.51
Pie component of the SASA (PISA)	140.519
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1648.37
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	10.25
Free energy of solvation of dipole (dip^2/V)	0.0423408
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0123547
Globularity descriptor (glob)	0.813409
Predicted polarizability in cubic angstroms (QPpolrz)	57.945
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.89
Predicted octanol/gas partition coefficient (QPlogPoct)	27.243
Predicted water/gas partition coefficient (QPlogPw)	14.364
Predicted octanol/water partition coefficient (QPlogPo/w)	4.214
Predicted aqueous solubility (QPlogS)	-6.591
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.173
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.221
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	188.208
Predicted brain/blood partition coefficient (QPlogBB)	-1.567
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	81.343
Predicted skin permeability, log Kp (QPlogKp)	-3.89
PM3 calculated ionization potential (IP(ev))	9.522
PM3 calculated electron affinity (EA(eV))	-0.041
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.8
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.371
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)	153.522
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
P35372	OPRM1	Mu opioid receptor	T47768	SEA
P41145	OPRK1	Kappa Opioid receptor	T60693	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T47768	DI0013	Acute pain	[ICD-11: MG31]	P35372	OPRM1
T47768	DI0059	Bowel habit change	[ICD-11: ME05]	P35372	OPRM1
T47768	DI0087	Chronic pain	[ICD-11: MG30]	P35372	OPRM1
T47768	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P35372	OPRM1
T47768	DI0105	Cough	[ICD-11: MD12]	P35372	OPRM1
T47768	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P35372	OPRM1
T47768	DI0124	Digestive system disease	[ICD-11: DE2Z]	P35372	OPRM1
T47768	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P35372	OPRM1
T47768	DI0228	Large intestine motility disorder	[ICD-11: DB32]	P35372	OPRM1
T47768	DI0317	Opioid use disorder	[ICD-11: 6C43]	P35372	OPRM1
T47768	DI0324	Pain	[ICD-11: MG30-MG3Z]	P35372	OPRM1
T47768	DI0349	Pruritus	[ICD-11: EC90]	P35372	OPRM1
T47768	DI0374	Sensation disturbance	[ICD-11: MB40]	P35372	OPRM1
T60693	DI0304	Non-specific cutaneous vascular symptom	[ICD-11: ME64]	P41145	OPRK1
T60693	DI0324	Pain	[ICD-11: MG30-MG3Z]	P41145	OPRK1
T60693	DI0349	Pruritus	[ICD-11: EC90]	P41145	OPRK1