12-Chlorotabersonine
PubChem CID: 25109982
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| Compound Synonyms | 12-Chlorotabersonine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))C=CCN6CC9)))))))))cccc6))Cl |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,12R,19S)-4-chloro-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H23ClN2O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC=C3Nc4ccccc4C34CCN(C1)C24 |
| Inchi Key | QMJJGRGLYVTKPN-ACRUOGEOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 15-chlorotabersonine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, CN(C)C, cCl, cNC(C)=C(C)C(=O)OC |
| Compound Name | 12-Chlorotabersonine |
| Exact Mass | 370.145 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.145 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 370.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H23ClN2O2/c1-3-20-7-4-9-24-10-8-21(19(20)24)15-11-13(22)5-6-16(15)23-17(21)14(12-20)18(25)26-2/h4-7,11,19,23H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=CC(=C5)Cl)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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