(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
PubChem CID: 101855843
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| Compound Synonyms | CHEMBL3597666, AKOS040753702, HY-117034, CS-0063532 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 |
| Np Classifier Class | Corynanthe type, Strychnos type |
| Deep Smiles | CONcccccc6[C@@]C9=O))C[C@@H]NC/C=CC))/[C@@H]C[C@H]9OC[C@H]%106 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O3 |
| Scaffold Graph Node Bond Level | C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZXRGGMATGWCUBP-MAXSUOQJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.55 |
| Logs | -3.914 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.441 |
| Synonyms | rankinidine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CNC, COC, cN(OC)C(C)=O |
| Compound Name | (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8560226000000006 |
| Inchi | InChI=1S/C20H24N2O3/c1-3-12-10-21-16-9-20(18-8-13(12)14(16)11-25-18)15-6-4-5-7-17(15)22(24-2)19(20)23/h3-7,13-14,16,18,21H,8-11H2,1-2H3/b12-3+/t13-,14-,16-,18+,20-/m0/s1 |
| Smiles | C/C=C/1\CN[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC |
| Nring | 6.0 |
| 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 Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients