(1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
PubChem CID: 90683033
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3298262 |
|---|---|
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C14H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UWDXYEATJAHOGO-DBKVLCLLSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.643 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.106 |
| Compound Name | (1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5904227999999996 |
| Inchi | InChI=1S/C14H18O4/c1-7-4-5-10(16)9-6-11(17)14(8(2)15)12(18-14)13(7,9)3/h6-7,10,12,16H,4-5H2,1-3H3/t7-,10+,12+,13+,14-/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C2=CC(=O)[C@]3([C@@H]([C@]12C)O3)C(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Ligularia Sagitta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
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FOUND_INto/from Ligularia Stenocephala (Plant) Rel Props:Reference: