Spectabiline (Senecio)
PubChem CID: 259727
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| Compound Synonyms | 520-55-8, [(1R,4R,5S,6R,16R)-6-Hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl] acetate, Spectabiline (Senecio), NSC89934, CHEMBL1987428, NSC-89934, NCI60_041997, NS00127360, 20-Norcrotalanan-11, 13-(acetyloxy)-14,19-dihydro-12-hydroxy-, (13.alpha.,14.alpha.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CC=O)O[C@@]C)[C@@H]C)C=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@]%14C)O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCCC(O)OC2CCN3CCC(CO1)C23 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,4R,5S,6R,16R)-6-hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H25NO7 |
| Scaffold Graph Node Bond Level | O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZVBPCOQJPAOXMI-AGMGMWSQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7222222222222222 |
| Logs | -2.326 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.091 |
| Synonyms | spectabiline |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Spectabiline (Senecio) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 367.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 367.4 |
| 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 | -1.885067600000001 |
| Inchi | InChI=1S/C18H25NO7/c1-10-15(21)25-13-6-8-19-7-5-12(14(13)19)9-24-16(22)17(3,23)18(10,4)26-11(2)20/h5,10,13-14,23H,6-9H2,1-4H3/t10-,13+,14+,17-,18-/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Acokanthera Oblongifolia (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all