Voaphylline
PubChem CID: 10469868
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| Compound Synonyms | voaphylline, SCHEMBL6240642 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 31.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CC(CCC12)CC1CC31 |
| Np Classifier Class | Iboga type |
| Deep Smiles | CC[C@]CCc[nH]ccc5CCNC%12)C[C@@H][C@H]%14O3))))))))cccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Quebrachamine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CN(CCC12)CC1OC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (15S,16S,18R)-15-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24N2O |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)CCC1CN(CC3)CC2OC12 |
| Inchi Key | OGDFTQDRHAGLTB-QRVBRYPASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | voaphylline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, C[C@H]1O[C@H]1C, c[nH]c |
| Compound Name | Voaphylline |
| Exact Mass | 296.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| 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/C19H24N2O/c1-2-19-9-7-16-14(13-5-3-4-6-15(13)20-16)8-10-21(12-19)11-17-18(19)22-17/h3-6,17-18,20H,2,7-12H2,1H3/t17-,18-,19+/m1/s1 |
| Smiles | CC[C@]12CCC3=C(CCN(C1)C[C@@H]4[C@H]2O4)C5=CC=CC=C5N3 |
| 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 Tabernaemontana Dichotoma (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9788172362300