Compound ID	CDAMM02153
Common name	Sandoricin
IUPAC name	methyl 2-[5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
Molecular formula	C₃₁H₄₀O₁₁

Experimental data

Retention time	7.81
Adduct	[M+H]+
Actual mz	589.264
Theoretical mz	589.264
Error	0.04
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7849

Identifiers and class information

Inchi key	FPZCLGWPFTXULY-UHFFFAOYNA-N
Smiles	O=C(OC1CC2OC34C(=C)C(CC(OC(=O)C)C4(C)C(OC(=O)C3O)C5=COC=C5)C2(C)C(CC(=O)OC)C1(C)C)C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0037555
KNApSAcK ID
FooDB ID	FDB016637
DrugBank ID
ChEBI ID
Pubchem Compound ID	3825286
PlantCyc ID
UNPD ID	UNPD14489
Coconut ID	CNP0139609
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	588.65
Computed dipole moment(dipole)	7.696
Total solvent accessible surface area (SASA)	739.135
Hydrophobic component of SASA (FOSA)	443.743
Hydrophilic component of SASA (FISA)	177.464
Pie component of the SASA (PISA)	117.927
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1562.51
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	11.95
Free energy of solvation of dipole (dip^2/V)	0.0379084
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0161676
Globularity descriptor (glob)	0.881027
Predicted polarizability in cubic angstroms (QPpolrz)	54.293
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.76
Predicted octanol/gas partition coefficient (QPlogPoct)	27.028
Predicted water/gas partition coefficient (QPlogPw)	15.639
Predicted octanol/water partition coefficient (QPlogPo/w)	2.996
Predicted aqueous solubility (QPlogS)	-4.367
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.8
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.019
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	205.591
Predicted brain/blood partition coefficient (QPlogBB)	-1.262
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	89.493
Predicted skin permeability, log Kp (QPlogKp)	-3.895
PM3 calculated ionization potential (IP(ev))	9.497
PM3 calculated electron affinity (EA(eV))	-0.197
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.262
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	59.972
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)	164.393
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)	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