Euphorbin E
PubChem CID: 6451097
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| Compound Synonyms | Euphorbin E, 126239-93-8, 1H-Cyclopentacyclododecene-1,4,9,11-tetrol, 2,3,5,8,9,10,11,13a-octahydro-2,5,8,8,12-pentamethyl-, 4,9,11-triacetate 1-benzoate, (1S,2S,3aE,5S,6E,9R,11R,12E,13aR)-, methyl (1S,2S,3aE,5S,6E,9R,11R,12E)-4,9-diacetoxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-1,2,3,5,9,10,11,13a-octahydrocyclopenta[12]annulene-11-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2CCCCCCCCCCC21)C1CCCCC1 |
| Np Classifier Class | Jatrophane diterpenoids |
| Deep Smiles | COC=O)[C@@H]C[C@@H]OC=O)C)))CC)C)/C=C/[C@@H]/C=CC/C=C/%12C)))[C@@H]OC=O)cccccc6))))))))[C@H]C5)C)))))/OC=O)C))))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCC2CCCCCCCCCCC21)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,2S,3aE,5S,6E,9R,11R,12E)-4,9-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-1,2,3,5,9,10,11,13a-octahydrocyclopenta[12]annulene-11-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H42O8 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2=CCC=CCCCCC=CC21)c1ccccc1 |
| Inchi Key | BSEUVBISSZPVKT-VRCZBDOOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | euphorbin e |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C, C/C=C/C, CC(=O)O/C(C)=C(/C)C, CC(=O)OC, COC(C)=O, cC(=O)OC |
| Compound Name | Euphorbin E |
| Exact Mass | 566.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 566.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H42O8/c1-19-14-15-33(6,7)28(39-22(4)34)18-25(32(37)38-8)20(2)16-26-27(29(19)40-23(5)35)17-21(3)30(26)41-31(36)24-12-10-9-11-13-24/h9-16,19,21,25-26,28,30H,17-18H2,1-8H3/b15-14+,20-16+,29-27+/t19-,21-,25+,26?,28+,30-/m0/s1 |
| Smiles | C[C@H]1C/C/2=C(/[C@H](/C=C/C([C@@H](C[C@H](/C(=C/C2[C@H]1OC(=O)C3=CC=CC=C3)/C)C(=O)OC)OC(=O)C)(C)C)C)\OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Reference:ISBN:9788185042145