5-Oxoleurosine
PubChem CID: 124201479
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| Compound Synonyms | 5-Oxoleurosine, Vincaleukoblastine, 4'-deoxy-3',4'-epoxy-5'-oxo-, (3'beta)-, 61017-56-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C2)C2CC12 |
| Np Classifier Class | Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | COcccNC)CCc5cc9[C@]CCCNCCcc9[nH]cc5cccc6)))))))))))C=O)[C@][C@@H]6O3))CC))))))))C=O)OC)))))))CCNC5[C@@][C@H]C9O)C=O)OC))))OC=O)C))))CC))C=CC6 |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Vinca alkaloids |
| Scaffold Graph Node Level | OC1C2OC2C2CC(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)C3NC4CCCCC4C3CCN1C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (13S,16R,18R)-13-[(11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-19-oxo-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H54N4O10 |
| Scaffold Graph Node Bond Level | O=C1C2OC2C2CC(c3ccc4c(c3)C35CCN6CC=CC(CCC3N4)C65)c3[nH]c4ccccc4c3CCN1C2 |
| Inchi Key | IXEWHIPHOXLHJV-YBLQZKTJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 21'-oxoleurosine, 5'-oxoeurosine |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=CC, CN(C)C, CN1CC[C@H]2O[C@@]2(C)C1=O, CO, COC(C)=O, cN(C)C, cOC, c[nH]c |
| Compound Name | 5-Oxoleurosine |
| Exact Mass | 822.384 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.384 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 822.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C46H54N4O10/c1-8-42-16-12-18-49-20-17-43(36(42)49)29-21-30(33(56-5)22-32(29)48(4)37(43)46(55,41(54)58-7)38(42)59-25(3)51)44(40(53)57-6)23-26-24-50(39(52)45(9-2)35(26)60-45)19-15-28-27-13-10-11-14-31(27)47-34(28)44/h10-14,16,21-22,26,35-38,47,55H,8-9,15,17-20,23-24H2,1-7H3/t26?,35-,36?,37?,38-,42-,43?,44+,45-,46?/m1/s1 |
| Smiles | CC[C@@]12C=CCN3C1C4(CC3)C(C([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@]6(CC7CN(CCC8=C6NC9=CC=CC=C89)C(=O)[C@]1([C@@H]7O1)CC)C(=O)OC)OC)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075