Euphoscopin B
PubChem CID: 90477420
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| Compound Synonyms | 81557-52-0, [(1S,2R,3aR,4R,5R,6Z,11R,12Z,13aS)-3a,4,11-triacetyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate, ((1S,2R,3aR,4R,5R,6Z,11R,12Z,13aS)-3a,4,11-triacetyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta(12)annulen-1-yl) benzoate, (1R,2R,3AS,4R,5S,11S,13as)-3a,4,11-tris(acetyloxy)-2,5,8,8,12-pentamethyl-9-oxo-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,13ah-cyclopenta(12)annulen-1-yl benzoic acid, (1R,2R,3AS,4R,5S,11S,13as)-3a,4,11-tris(acetyloxy)-2,5,8,8,12-pentamethyl-9-oxo-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,13ah-cyclopenta[12]annulen-1-yl benzoic acid, (2r,3s,3As,4e,6r,10e,12r,13r,13ar)-6,13,13a-tris(acetyloxy)-3-(benzoyloxy)-1,2,3,3a,6,7,9,12,13,13a-decahydro-2,5,9,9,12-pentamethyl-8H-cyclopentacyclododecen-8-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC2CCC(CC(C)C3CCCCC3)C2CCCC1 |
| Np Classifier Class | Jatrophane diterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@H]C)/C=CCC)C)C=O)C[C@H]/C=C[C@@H][C@]%12OC=O)C)))C[C@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C))OC=O)C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCCC2CCC(OC(O)C3CCCCC3)C2CCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,3aR,4R,5R,6Z,11R,12Z,13aS)-3a,4,11-triacetyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H42O9 |
| Scaffold Graph Node Bond Level | O=C1CC=CCCC2CCC(OC(=O)c3ccccc3)C2C=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDXJTMWWGZXTGE-FVSNMVKCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.516 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.501 |
| Synonyms | euphoscopin b |
| Esol Class | Poorly soluble |
| Functional Groups | C/C(C)=C/C, C/C=CC, CC(=O)OC, CC(C)=O, cC(=O)OC |
| Compound Name | Euphoscopin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 582.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.013592285714287 |
| Inchi | InChI=1S/C33H42O9/c1-19-14-15-32(7,8)28(37)17-27(39-22(4)34)20(2)16-26-29(41-31(38)25-12-10-9-11-13-25)21(3)18-33(26,42-24(6)36)30(19)40-23(5)35/h9-16,19,21,26-27,29-30H,17-18H2,1-8H3/b15-14-,20-16-/t19-,21-,26+,27-,29+,30-,33-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](CC(=O)C(/C=C\[C@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C)/C)OC(=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all