(8beta)-8-(acetyloxy)-9-O-benzoyl-2-O-9-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbony]levonine
PubChem CID: 70697733
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| Compound Synonyms | Emarginatine B, CHEBI:65839, Q27134333, (8beta)-8-(acetyloxy)-9-O-benzoyl-2-O-9-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbony]levonine |
|---|---|
| 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)CC2CC3C(CC(C)C4CCCCC4)CC4CC35CC4CCC(C)C3CCCCC3CCC(C)CC2C5)CC1 |
| Np Classifier Class | Pyridine alkaloids |
| 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)cccccc6)))))))))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 | 69.0 |
| Scaffold Graph Node Level | OC1CCC(C(O)OC2CC3C(OC(O)C4CCCCC4)CC4CC35CC2OC(O)CCC2NCCCC2C(O)OCC4O5)CN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| 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,20S,21S,22S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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 | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H52N2O19 |
| Scaffold Graph Node Bond Level | O=C1CCc2ncccc2C(=O)OCC2OC34CC2CC(OC(=O)c2ccccc2)C3CC(OC(=O)c2ccc(=O)[nH]c2)C(C4)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIYGAGDGUHYHMX-WFSDONNESA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 15.0 |
| Synonyms | emarginatine b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CO, COC, COC(C)=O, c=O, cC(=O)OC, cn(c)C, cnc |
| Compound Name | (8beta)-8-(acetyloxy)-9-O-benzoyl-2-O-9-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbony]levonine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.316 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.316 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 960.9 |
| 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 | -7.1365652782608695 |
| Inchi | InChI=1S/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(65-28(6)54)47(22-61-25(3)51)39(68-42(57)29-14-11-10-12-15-29)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3/t23-,24+,33-,35+,36+,37-,38+,39-,40+,45+,46+,47+,48+/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)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C7=CN(C(=O)C=C7)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 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 Maytenus Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all