Emarginatine A
PubChem CID: 44567101
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| Compound Synonyms | Emarginatine A, CHEMBL505844 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C(C)CC2CC3CCC4CC35CC4CCC(C)C3CCCCC3CCC(C)CC2C5)CC1 |
| Np Classifier Class | Agarofuran sesquiterpenoids |
| Deep Smiles | CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)cccc=O)nc6)C))))))))[C@H][C@@][C@]6O[C@@][C@H][C@H][C@H]%11OC=O)C))))OC=O)C))))[C@H]5OC=O)C)))))C)COC=O)cc[C@@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)O |
| Heavy Atom Count | 64.0 |
| Scaffold Graph Node Level | OC1CCC(C(O)OC2CC3CCC4CC35CC2OC(O)CCC2NCCCC2C(O)OCC4O5)CN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25R)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H50N2O19 |
| Scaffold Graph Node Bond Level | O=C1CCc2ncccc2C(=O)OCC2OC34CC2CCC3CC(OC(=O)c2ccc(=O)[nH]c2)C(C4)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLEWEJBYJKTAKW-RKKKQLFISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5813953488372093 |
| Rotatable Bond Count | 14.0 |
| Synonyms | emarginatine a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CO, COC, COC(C)=O, c=O, cC(=O)OC, cn(c)C, cnc |
| Compound Name | Emarginatine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 898.301 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.301 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 898.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.7176316 |
| Inchi | InChI=1S/C43H50N2O19/c1-19-20(2)37(52)63-34-32(62-38(53)26-13-14-28(51)45(10)16-26)36(61-25(7)50)42(18-56-21(3)46)35(60-24(6)49)31(58-22(4)47)29-33(59-23(5)48)43(42,41(34,9)55)64-40(29,8)17-57-39(54)27-12-11-15-44-30(19)27/h11-16,19-20,29,31-36,55H,17-18H2,1-10H3/t19-,20+,29-,31-,32+,33-,34+,35-,36+,40+,41-,42-,43+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CN(C(=O)C=C6)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gymnosporia Emarginata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Gymnosporia Senegalensis (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Gymnosporia Spinosa (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Maytenus Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all