Catharinine
PubChem CID: 44374142
Connections displayed (default: 10).
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| Compound Synonyms | Catharinine, 58511-83-4, Vinamidine, 2',19'-Secovincaleukoblastine, 4'-deoxy-3',19'-dioxo-, (4'sigma,18'sigma)-, CHEMBL436242 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC2C3CCCCC3CC2C(C2CCC3CC4CCC5CCCC6CCC4(C3C2)C56)CC1 |
| Np Classifier Class | Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | O=CNCCccccccc6[nH]c9[C@@]C[C@@H]C%16)CC=O)CC))))))C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@@]9O)C=O)OC))))OC=O)C)))))))))))C |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CCCNCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(5R,7S)-3-formyl-7-methoxycarbonyl-5-(2-oxobutyl)-1,2,4,5,6,8-hexahydroazonino[5,4-b]indol-7-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H56N4O10 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccc(C5CCCNCCc6c5[nH]c5ccccc65)cc4C34CCN(C1)C24 |
| Inchi Key | AQXVANXWKSPKMX-RSAMFGMZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | vinamidine, vinamidine (catharinine) |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC=CC, CN(C)C, CN(C)C=O, CO, COC(C)=O, cN(C)C, cOC, c[nH]c |
| Compound Name | Catharinine |
| Exact Mass | 824.4 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 824.4 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 825.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C46H56N4O10/c1-8-29(53)21-28-24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,26,28,38-40,47,56H,8-9,15,17-21,24-25H2,1-7H3/t28-,38-,39+,40+,43+,44+,45-,46+/m0/s1 |
| Smiles | CCC(=O)C[C@H]1C[C@@](C2=C(CCN(C1)C=O)C3=CC=CC=C3N2)(C4=C(C=C5C(=C4)[C@]67CCN8[C@H]6[C@@](C=CC8)([C@H]([C@]([C@@H]7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC |
| 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