Compound ID	CDAMM00217
Common name	Diosbulbinoside F
IUPAC name	methyl (2S,4aS,7R,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
Molecular formula	C₂₆H₃₄O₁₂

Experimental data

Retention time	32.15
Adduct	[M+Na]+
Actual mz	561.194
Theoretical mz	561.194
Error	0.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.335

Identifiers and class information

Inchi key	SVXOFPLAAYAGIG-UHFFFAOYNA-N
Smiles	CC12CC(OC(=O)C1CC(=C3C2CC(CC3C(=O)OC)O)OC4C(C(C(C(O4)CO)O)O)O)C5=COC=C5
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0036783
KNApSAcK ID
FooDB ID	FDB015725
DrugBank ID
ChEBI ID
Pubchem Compound ID	181842
PlantCyc ID
UNPD ID	UNPD111323
Coconut ID	CNP0409235
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	9
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	538.547
Computed dipole moment(dipole)	9.618
Total solvent accessible surface area (SASA)	771.108
Hydrophobic component of SASA (FOSA)	374.842
Hydrophilic component of SASA (FISA)	256.784
Pie component of the SASA (PISA)	139.483
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1491.34
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	16.45
Free energy of solvation of dipole (dip^2/V)	0.0620313
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0477019
Globularity descriptor (glob)	0.818656
Predicted polarizability in cubic angstroms (QPpolrz)	49.083
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.94
Predicted octanol/gas partition coefficient (QPlogPoct)	33.762
Predicted water/gas partition coefficient (QPlogPw)	25.811
Predicted octanol/water partition coefficient (QPlogPo/w)	0.016
Predicted aqueous solubility (QPlogS)	-3.512
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.052
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.132
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	36.376
Predicted brain/blood partition coefficient (QPlogBB)	-2.533
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	13.765
Predicted skin permeability, log Kp (QPlogKp)	-4.897
PM3 calculated ionization potential (IP(ev))	9.357
PM3 calculated electron affinity (EA(eV))	-0.368
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-0.69
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	29.059
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)	196.208
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
P35372	OPRM1	Mu opioid receptor	T47768	SEA
P41145	OPRK1	Kappa Opioid receptor	T60693	SEA
P41143	OPRD1	Delta opioid receptor	T58992	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	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
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1