Eriocasin E
PubChem CID: 50901036
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| Compound Synonyms | Eriocasin E, CHEBI:70361, ((2S,4R,4aR,4bS,8aR,9S,10aR)-9-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-4b,8,8-trimethyl-10-oxo-2,3,4,4a,5,6,7,8a,9,10a-decahydro-1H-phenanthren-4-yl) acetate, [(2S,4R,4aR,4bS,8aR,9S,10aR)-9-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-4b,8,8-trimethyl-10-oxo-2,3,4,4a,5,6,7,8a,9,10a-decahydro-1H-phenanthren-4-yl] acetate, CHEMBL1641890, Q27138701 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,4R,4aR,4bS,8aR,9S,10aR)-9-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-4b,8,8-trimethyl-10-oxo-2,3,4,4a,5,6,7,8a,9,10a-decahydro-1H-phenanthren-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSHXXXQWPVHVRD-XONTYPPSSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -2.768 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.617 |
| Compound Name | Eriocasin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2096558 |
| Inchi | InChI=1S/C22H34O5/c1-12(11-23)14-9-15-17(16(10-14)27-13(2)24)22(5)8-6-7-21(3,4)20(22)19(26)18(15)25/h14-17,19-20,23,26H,1,6-11H2,2-5H3/t14-,15+,16+,17-,19+,20+,22-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H](C[C@@H]2[C@@H]1[C@@]3(CCCC([C@H]3[C@@H](C2=O)O)(C)C)C)C(=C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all