1,2-Dihydrovomilenine
PubChem CID: 11953964
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| Compound Synonyms | 1,2-Dihydrovomilenine, CHEBI:17372, 2-beta-(R)-1,2-Dihydrovomilenine, 21alpha-hydroxy-22-norajmal-19-en-17alpha-yl acetate, Q27102341 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=C/[C@@H]O)N[C@@H]C[C@H]/6C[C@H]6[C@H][C@@]C7OC=O)C))))C8)ccN5)cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Ajmaline-sarpagine alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,9R,10S,12R,13E,14R,16S,18R)-13-ethylidene-14-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O3 |
| Scaffold Graph Node Bond Level | C=C1CN2C3CC45CC3C1CC2C4Nc1ccccc15 |
| Inchi Key | DRMGJVPVCAJMDJ-OEJJZAABSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1,2-dihydrovomilenine, 1,2-dihydrovomilenine reductase |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)[C@@H](O)N(C)C, COC(C)=O, cNC |
| Compound Name | 1,2-Dihydrovomilenine |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19+,20+,21+/m0/s1 |
| Smiles | C/C=C/1\[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:ISBN:9788171360536