Compound ID	CDAMM00131
Common name	6-Acetylmorphine
IUPAC name	[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
Molecular formula	C₁₉H₂₁NO₄

Experimental data

Retention time	34.55
Adduct	[M+H]+
Actual mz	328.154
Theoretical mz	328.154
Error	0.7
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5865

Identifiers and class information

Inchi key	JJGYGPZNTOPXGV-UHFFFAOYNA-N
Smiles	CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C
Superclass	Alkaloids and derivatives
Class	Morphinans

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0041812
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:2168
Pubchem Compound ID	5462507
PlantCyc ID
UNPD ID
Coconut ID	CNP0217408
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
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)	2
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	327.379
Computed dipole moment(dipole)	4.935
Total solvent accessible surface area (SASA)	542.901
Hydrophobic component of SASA (FOSA)	307.924
Hydrophilic component of SASA (FISA)	92.884
Pie component of the SASA (PISA)	142.093
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	989.522
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0246164
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0101308
Globularity descriptor (glob)	0.884562
Predicted polarizability in cubic angstroms (QPpolrz)	33.519
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.42
Predicted octanol/gas partition coefficient (QPlogPoct)	15.549
Predicted water/gas partition coefficient (QPlogPw)	9.065
Predicted octanol/water partition coefficient (QPlogPo/w)	1.731
Predicted aqueous solubility (QPlogS)	-2.535
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.193
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.804
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	325.075
Predicted brain/blood partition coefficient (QPlogBB)	0.05
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	162.458
Predicted skin permeability, log Kp (QPlogKp)	-4.601
PM3 calculated ionization potential (IP(ev))	8.753
PM3 calculated electron affinity (EA(eV))	-0.168
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.189
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	82.042
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)	71.238
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P35372	OPRM1	Mu opioid receptor	T47768	SEA
P41145	OPRK1	Kappa Opioid receptor	T60693	SEA
P41143	OPRD1	Delta opioid receptor	T58992	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
T58992	DI0059	Bowel habit change	[ICD-11: ME05]	P41143	OPRD1
T58992	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P41143	OPRD1
T58992	DI0324	Pain	[ICD-11: MG30-MG3Z]	P41143	OPRD1