4 alpha-Hydroxy-5-enovatodiolide
PubChem CID: 24970925
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| Compound Synonyms | CHEMBL469683, 4 alpha-Hydroxy-5-enovatodiolide |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3E,5S,9R,12S,13E)-12-hydroxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAUBCCRPWFJTQA-OPOAMCISSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.001 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.174 |
| Compound Name | 4 alpha-Hydroxy-5-enovatodiolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.4621234000000003 |
| Inchi | InChI=1S/C20H24O5/c1-12-9-15-11-14(19(22)24-15)5-4-7-20(3,23)8-6-16-13(2)18(21)25-17(16)10-12/h4,7,10-11,15-17,23H,2,5-6,8-9H2,1,3H3/b7-4+,12-10+/t15-,16-,17+,20-/m1/s1 |
| Smiles | C/C/1=C\[C@H]2[C@H](CC[C@](/C=C/CC3=C[C@@H](C1)OC3=O)(C)O)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients