CID 5311359
PubChem CID: 5311359
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | PICROTOXIN, Cocculin, 124-87-8, Picrotoxin, powder, SCHEMBL199981, CHEMBL4780122, MFCD00074824, Picrotoxin (Picrotoxinin + Picrotin), AKOS026674358, T70171, (1R,3R,5S,8S,9S,12R,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione, (1R,3R,5S,8S,9S,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Picrotoxane sesquiterpenoids |
| Deep Smiles | CC=C)[C@@H][C@@H]OC=O)[C@H]5[C@][C@][C@@H]7OC=O)[C@@]5[C@@H]C8)O3))))))C))O.O=CO[C@H][C@H][C@@H]5[C@]O)C[C@@H][C@][C@@]5[C@@H]9OC5=O))))C))O3))))))CO)C)C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Furopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1R,3R,5S,8S,9S,12R,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione, (1R,3R,5S,8S,9S,12R,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34O13 |
| Inchi Key | VJKUPQSHOVKBCO-NGKRNLQBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | picrotoxin, picrotoxin (sesquiterpene glycoside) |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, COC(C)=O, C[C@H]1O[C@@]12CCOC2=O |
| Compound Name | CID 5311359 |
| Exact Mass | 602.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 602.6 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9, 1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3, 6-10,18H,1,4H2,2-3H3/t5-,6+,7+,8+,9-,13-,14-,15+, 6-,7+,8+,9+,10-,13-,14-,15+/m11/s1 |
| Smiles | CC(=C)[C@@H]1[C@H]2[C@@H]3[C@@]4([C@]([C@@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C.C[C@@]12[C@H]3[C@@H]4[C@H]([C@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anamirta Cocculus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9788185042145