Novacine
PubChem CID: 12314414
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| Compound Synonyms | Novacine, CHEBI:132669, 2,3-dimethoxy-19-methyl-16,19-seco-strychnidine-10,16-dione, (1S,10S,22R,23R,24S)-16,17-dimethoxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione, (4aR,6aS,12aS,12bR,12cS)-8,9-dimethoxy-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthene-6,11(2H)-dione, (1S,10S,22R,23R,24S)-16,17-dimethoxy-4-methyl-9-oxa-4,13-diazahexacyclo(11.6.5.01,24.06,22.010,23.014,19)tetracosa-6,14,16,18-tetraene-12,20-dione, (4aR,6aS,12aS,12bR,12cS)-8,9-dimethoxy-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta(1,2,3-cd)fluoranthene-6,11(2H)-dione, CHEMBL2164627 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCCCC45C(C)CC3C2C4C1C1CCCCC15 |
| Np Classifier Class | Aspidosperma-Iboga hybrid type (Vinca alkaloids), Strychnos type |
| Deep Smiles | COcccccc6OC))))N[C@@H][C@]5CCNC)CC=CCO[C@H][C@@H]%12[C@H]7CC%14=O)))))CC%14=O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1CC2OCCC3CNCCC45C(O)CC3C2C4N1C1CCCCC15 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,10S,22R,23R,24S)-16,17-dimethoxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28N2O5 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC=C3CNCCC45C(=O)CC3C2C4N1c1ccccc15 |
| Prediction Swissadme | 1.0 |
| Inchi Key | POLBLONFVZXVPI-SVFVWZOVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.203 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.018 |
| Synonyms | novacine, novacine (n-methyl-pseudobrucine) |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CN(C)C, COC, cN(C)C(C)=O, cOC |
| Compound Name | Novacine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6280072064516142 |
| Inchi | InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3/t14-,19-,22-,23-,24+/m0/s1 |
| Smiles | CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC(=C(C=C36)OC)OC)C1 |
| Nring | 5.0 |
| 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 Strychnos Colubrina (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Strychnos Icaja (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Strychnos Ignatii (Plant) Rel Props:Reference:ISBN:9780387706375 - 4. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Reference:ISBN:9788172363093 - 6. Outgoing r'ship
FOUND_INto/from Strychnos Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042084