Euphornin B
PubChem CID: 21771753
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| Compound Synonyms | euphornin B, ((1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,11-diacetyloxy-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta(12)annulen-1-yl) benzoate, (1R,2S,3AS,4R,5S,9S,11R,13as)-4,11-bis(acetyloxy)-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,13ah-cyclopenta(12)annulen-1-yl benzoic acid, (1R,2S,3AS,4R,5S,9S,11R,13as)-4,11-bis(acetyloxy)-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,13ah-cyclopenta[12]annulen-1-yl benzoic acid, [(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,11-diacetyloxy-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate, CHEMBL463643, 90052-87-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2CCCCCCCCCCC21)C1CCCCC1 |
| Np Classifier Class | Jatrophane diterpenoids |
| Deep Smiles | CC=O)O[C@H][C@@H]C)/C=C/CC)C)[C@H]O)C[C@H]/C=C/[C@@H][C@]%12O)C[C@@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C))OC=O)C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCC2CCCCCCCCCCC21)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,11-diacetyloxy-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H42O8 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2CCC=CCCCCC=CC21)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STETZDTWJFKIHV-OWVGVDTNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5806451612903226 |
| Logs | -4.617 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.605 |
| Synonyms | euphornin b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=CC, C/C=C/C, CC(=O)OC, CO, cC(=O)OC |
| Compound Name | Euphornin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 542.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.735493953846156 |
| Inchi | InChI=1S/C31H42O8/c1-18-13-14-30(6,7)26(34)16-25(37-21(4)32)19(2)15-24-27(39-29(35)23-11-9-8-10-12-23)20(3)17-31(24,36)28(18)38-22(5)33/h8-15,18,20,24-28,34,36H,16-17H2,1-7H3/b14-13+,19-15+/t18-,20-,24-,25+,26+,27-,28-,31+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](C[C@H](C(/C=C/[C@@H]([C@@H]2OC(=O)C)C)(C)C)O)OC(=O)C)\C)O |
| 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