Vilmorrianone
PubChem CID: 44566629
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| Compound Synonyms | Vilmorrianone, CHEBI:66358, ((1R,3S,5R,8R,9S,11S,14R,17R,18S)-5,7-dimethyl-12-methylidene-10,15,16-trioxo-7-azahexacyclo(9.6.2.01,8.05,17.09,14.014,18)nonadecan-3-yl) acetate, [(1R,3S,5R,8R,9S,11S,14R,17R,18S)-5,7-dimethyl-12-methylidene-10,15,16-trioxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl] acetate, CHEMBL516691, Q27134905, 135626-83-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23C(C)C(C)C4C5CCCC46C(CC5)C2C(C)C1CC36 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CC=O)O[C@H]C[C@@]C)CN[C@H][C@@]C8)[C@@H]6C=O)C=O)[C@][C@H]6C[C@H]C=O)[C@H]%116))C=C)C6)))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23C(O)C(O)C4C5CCCC46C(NC5)C2C(O)C1CC36 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,3S,5R,8R,9S,11S,14R,17R,18S)-5,7-dimethyl-12-methylidene-10,15,16-trioxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H27NO5 |
| Scaffold Graph Node Bond Level | C=C1CC23C(=O)C(=O)C4C5CCCC46C(NC5)C2C(=O)C1CC36 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MCKIOPXSFPCTTR-NGELOBKFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7391304347826086 |
| Logs | -3.43 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.647 |
| Synonyms | vilmorrianone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)C(C)=O, CC(=O)OC, CC(C)=O, CN(C)C |
| Compound Name | Vilmorrianone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 397.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 397.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.550320200000001 |
| Inchi | InChI=1S/C23H27NO5/c1-10-6-22-14-5-13(10)16(26)15(22)19-23(14)8-12(29-11(2)25)7-21(3,9-24(19)4)18(23)17(27)20(22)28/h12-15,18-19H,1,5-9H2,2-4H3/t12-,13-,14+,15+,18+,19+,21-,22+,23+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@]2(CN([C@@H]3[C@H]4C(=O)[C@H]5C[C@H]6[C@]3(C1)[C@@H]2C(=O)C(=O)[C@]64CC5=C)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Vilmorinianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Delphinium Denudatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all