Borreriagenin
PubChem CID: 44583980
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| Compound Synonyms | borreriagenin, 249916-07-2, Morindacin, (3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one, (3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta(b)furan-2-one, CHEMBL509602, (3R,3aS,4S,6aR)-3,3a,4,6a-Tetrahydro-3,4,5-tris(hydroxymethyl)-2H-cyclopenta[b]furan-2-one, Borreriagenin, AKOS040761427, FS-9655, CS-0023588, (3R,3AS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.5 |
| Molecular Formula | C10H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOUZVDVFZGJOOS-XGEHTFHBSA-N |
| Fcsp3 | 0.7 |
| Logs | 0.043 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.315 |
| Compound Name | Borreriagenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 214.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.012545399999999762 |
| Inchi | InChI=1S/C10H14O5/c11-2-5-1-8-9(6(5)3-12)7(4-13)10(14)15-8/h1,6-9,11-13H,2-4H2/t6-,7+,8+,9+/m1/s1 |
| Smiles | C1=C([C@H]([C@@H]2[C@H]1OC(=O)[C@H]2CO)CO)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all