Esulatin I, (rel)-
PubChem CID: 53359848
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| Compound Synonyms | Esulatin I, (rel)-, CHEBI:68178, Esulatin I, CHEMBL1812475, Q27136671 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P08183 |
| Iupac Name | [(1R,2R,3aR,5R,6E,11R,13R,13aS)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C35H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKKQYNWKQBESIC-KCABZQHESA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -4.209 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.58 |
| Compound Name | Esulatin I, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.504163885106386 |
| Inchi | InChI=1S/C35H42O12/c1-19-15-16-33(7,8)27(40)17-26(43-21(3)36)20(2)29(44-22(4)37)28-31(45-23(5)38)34(9,18-35(28,30(19)41)46-24(6)39)47-32(42)25-13-11-10-12-14-25/h10-16,19,26,28-29,31H,2,17-18H2,1,3-9H3/b16-15+/t19-,26-,28+,29+,31-,34-,35-/m1/s1 |
| Smiles | C[C@@H]1/C=C/C(C(=O)C[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all