Emarginatine F
PubChem CID: 44575688
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| Compound Synonyms | Emarginatine F, CHEMBL499746 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C(C)CC2C3CC(C)CCC4CCCCC4C(C)CCC4CC5(CC4CCC5C2CC(C)C2CCCCC2)C3)CC1 |
| Np Classifier Class | Agarofuran sesquiterpenoids, Pyridine alkaloids, Terpenoid alkaloids |
| Deep Smiles | CC=O)OC[C@@][C@@H]OC=O)cccccc6))))))))[C@@H]OC=O)cccc=O)nc6)C))))))))[C@H][C@@][C@]6O[C@@][C@H][C@@H][C@H]%11OC=O)C))))O))[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 | 66.0 |
| Scaffold Graph Node Level | OC1CCC(C(O)OC2C3CC45CC(CCC4C2OC(O)C2CCCCC2)C(COC(O)C2CCCNC2CCC(O)O3)O5)CN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| 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,22S,23R,24R,25R)-21,24-diacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-22,25-dihydroxy-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 | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H50N2O18 |
| Scaffold Graph Node Bond Level | O=C1CCc2ncccc2C(=O)OCC2OC34CC2CCC3C(OC(=O)c2ccccc2)C(OC(=O)c2ccc(=O)[nH]c2)C(C4)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQZCESDGZDJIIK-QPSPWVOASA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5 |
| Logs | -4.069 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.122 |
| Synonyms | emarginatine f |
| 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 F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 918.306 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.306 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 918.9 |
| 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 | -6.657610581818182 |
| Inchi | InChI=1S/C46H50N2O18/c1-22-23(2)39(54)64-37-34(63-41(56)28-16-17-30(52)48(8)19-28)38(65-40(55)27-13-10-9-11-14-27)45(21-59-24(3)49)36(62-26(5)51)33(53)31-35(61-25(4)50)46(45,44(37,7)58)66-43(31,6)20-60-42(57)29-15-12-18-47-32(22)29/h9-19,22-23,31,33-38,53,58H,20-21H2,1-8H3/t22-,23+,31-,33+,34+,35-,36-,37+,38+,43+,44-,45-,46+/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)O)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CN(C(=O)C=C7)C)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Nicotinic acid alkaloids, Sesquiterpenoids, Pseudoalkaloids |
- 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