Acremostrictin
PubChem CID: 56925681
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Acremostrictin, (1R,2S,6S,8S,11R)-1,2-dihydroxy-4,8,11-trimethyl-9-oxatricyclo[6.2.1.02,6]undec-4-ene-3,10-dione, Rel-Acremostrictin, (1R,2S,6S,8S,11R)-1,2-dihydroxy-4,8,11-trimethyl-9-oxatricyclo(6.2.1.02,6)undec-4-ene-3,10-dione, CHEMBL1950958, CHEBI:224679 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,6S,8S,11R)-1,2-dihydroxy-4,8,11-trimethyl-9-oxatricyclo[6.2.1.02,6]undec-4-ene-3,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C13H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPMJPMBCGOWCAJ-FYTYDNSOSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.143 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.938 |
| Compound Name | Acremostrictin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 252.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4166492 |
| Inchi | InChI=1S/C13H16O5/c1-6-4-8-5-11(3)7(2)12(16,10(15)18-11)13(8,17)9(6)14/h4,7-8,16-17H,5H2,1-3H3/t7-,8+,11-,12-,13+/m0/s1 |
| Smiles | C[C@H]1[C@@]2(C[C@H]3C=C(C(=O)[C@]3([C@]1(C(=O)O2)O)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Wandoo (Plant) Rel Props:Source_db:cmaup_ingredients