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Veranisatin C

PubChem CID: 10643000

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Compound Synonyms Veranisatin C, Methyl (1S,2R,4R,5R,6R,7R,8R,11R)-4,5,7,11-tetrahydroxy-2-methyl-2',10-dioxospiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-7-carboxylate, CHEBI:172602, DTXSID701099154, 182876-51-3, Spiro[6H-4,9a-methanocyclopent[d]oxocin-6,3a(2)-oxetane]-5-carboxylic acid, octahydro-1,5,6a,7-tetrahydroxy-9-methyl-2,2a(2)-dioxo-, methyl ester, (1R,3a(2)R,4R,5R,6aR,7R,9R,9aS)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 160.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CC3(CCCC3C3(CCC3C)C2)C1
Np Classifier Class Prezizaane sesquiterpenoids
Deep Smiles COC=O)[C@]O)[C@@H]OC=O)[C@@H][C@@]C6)[C@][C@]8COC4=O)))))O)[C@H]O)C[C@H]5C))))))O
Heavy Atom Count 26.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CC23CCCC2C2(COC2O)CC(C3)O1
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 722.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name methyl (1S,2R,4R,5R,6R,7R,8R,11R)-4,5,7,11-tetrahydroxy-2-methyl-2',10-dioxospiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-7-carboxylate
Prediction Hob 1.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -2.4
Gsk 4 400 Rule True
Molecular Formula C16H20O10
Scaffold Graph Node Bond Level O=C1CC23CCCC2C2(COC2=O)CC(C3)O1
Prediction Swissadme 0.0
Inchi Key JTVRXANWSWLMEV-SGRUWRQSSA-N
Silicos It Class Soluble
Fcsp3 0.8125
Logs -3.375
Rotatable Bond Count 2.0
Logd -0.791
Synonyms veranisatins c
Esol Class Very soluble
Functional Groups CO, COC(C)=O, O=C1CCO1
Compound Name Veranisatin C
Prediction Hob Swissadme 0.0
Exact Mass 372.106
Formal Charge 0.0
Monoisotopic Mass 372.106
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 372.32
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -0.5296212000000003
Inchi InChI=1S/C16H20O10/c1-6-3-7(17)16(23)13(6)4-8(26-10(19)9(13)18)15(22,12(21)24-2)14(16)5-25-11(14)20/h6-9,17-18,22-23H,3-5H2,1-2H3/t6-,7-,8-,9+,13+,14+,15-,16-/m1/s1
Smiles C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C(=O)OC)O)OC(=O)[C@@H]3O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Sesquiterpenoids