Euphornin
PubChem CID: 14489120
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| Compound Synonyms | Euphornin, [(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate, CHEMBL499921, BDBM50468097, AKOS040734330, NCGC00384679-01, NCGC00384679-01_C33H44O9_(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,9,11-Triacetoxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| 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]OC=O)C)))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 | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCC2CCCCCCCCCCC21)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P48544, Q12809 |
| Iupac Name | [(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,9,11-triacetyloxy-3a-hydroxy-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 | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H44O9 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2CCC=CCCCCC=CC21)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRVXVMOWTHQKHC-LKCWGRRXSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5757575757575758 |
| Logs | -4.954 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.84 |
| Synonyms | euphornin |
| Esol Class | Poorly soluble |
| Functional Groups | C/C(C)=CC, C/C=C/C, CC(=O)OC, CO, cC(=O)OC |
| Compound Name | Euphornin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 584.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.215091485714287 |
| Inchi | InChI=1S/C33H44O9/c1-19-14-15-32(7,8)28(40-23(5)35)17-27(39-22(4)34)20(2)16-26-29(42-31(37)25-12-10-9-11-13-25)21(3)18-33(26,38)30(19)41-24(6)36/h9-16,19,21,26-30,38H,17-18H2,1-8H3/b15-14+,20-16+/t19-,21-,26-,27+,28+,29-,30-,33+/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)OC(=O)C)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 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Maddenii (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042114