Sublanceoside L6



Compound IDCDAMM02870
Common nameSublanceoside L6
IUPAC name(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
Molecular formulaC61H96O24

Experimental data

Retention time11.78
Adduct[M+2H]2+
Actual mz607.321
Theoretical mz607.322
Error2.76
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0034

Identifiers and class information

Inchi keyRLGGUDAQMBDXLW-AEBBZHNZNA-N
SmilesO=C1C2CC=C3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8)C(OC)C7)C(O)C6)C(OC)C5)C(OC)C4)C(O)CC3(C)C2CCC1(C=%10C=COC%10C)C
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)16
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)23
Number of reactive functional groups (#rtvFG)6
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)1213.42
Computed dipole moment(dipole)13.868
Total solvent accessible surface area (SASA)1626.68
Hydrophobic component of SASA (FOSA)1285.82
Hydrophilic component of SASA (FISA)222.44
Pie component of the SASA (PISA)118.419
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)3383.99
Number of hydrogen bond donors (donorHB)6
Number of hydrogen bond acceptors (accptHB)39.9
Free energy of solvation of dipole (dip^2/V)0.056833
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0600821
Globularity descriptor (glob)0.670113
Predicted polarizability in cubic angstroms (QPpolrz)115.636
Predicted hexadecane/gas partition coefficient (QPlogPC16)34.529
Predicted octanol/gas partition coefficient (QPlogPoct)70.268
Predicted water/gas partition coefficient (QPlogPw)48.968
Predicted octanol/water partition coefficient (QPlogPo/w)1.406
Predicted aqueous solubility (QPlogS)-6.003
Conformation-independent predicted aqueous solubility (CIQPlogS)-7.716
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.435
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)77.002
Predicted brain/blood partition coefficient (QPlogBB)-4.125
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)30.959
Predicted skin permeability, log Kp (QPlogKp)-2.994
PM3 calculated ionization potential (IP(ev))8.865
PM3 calculated electron affinity (EA(eV))-0.636
Number of likely metabolic reactions (#metab)11
Prediction of binding to human serum albumin (QPlogKhsa)-1.711
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)30.067
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)261.48
Number of nitrogen and oxygen atoms (#NandO)24
Number of violations of Lipinski’s rule of five (RuleOfFive)3
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
P60568IL2Interleukin-2T61698SEA
P04746AMY2APancreatic alpha-amylaseT86918SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
T86918DI0110Cystic fibrosis[ICD-11: CA25]P04746AMY2A
T86918DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P04746AMY2A

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