Nardoaristolone B
PubChem CID: 71583464
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| Compound Synonyms | Nardoaristolone B, 1422517-82-5, CHEMBL4558924, SCHEMBL19205776, HY-N11449, AKOS040763475, FS-8302, CS-0646988, E80180, (1aS,1bR,2R,6aR)-1,1,1b,2-tetramethyl-1a,2,3,6a-tetrahydrocyclopropa[a]indene-4,6-dione |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aS,1bR,2R,6aR)-1,1,1b,2-tetramethyl-1a,2,3,6a-tetrahydrocyclopropa[a]indene-4,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C14H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFKBBEXHGRBITG-KGGBIUIESA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.795 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.071 |
| Compound Name | Nardoaristolone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 218.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5353351999999996 |
| Inchi | InChI=1S/C14H18O2/c1-7-5-8(15)6-9-11(16)10-12(13(10,2)3)14(7,9)4/h6-7,10,12H,5H2,1-4H3/t7-,10-,12+,14+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C=C2[C@]1([C@H]3[C@@H](C2=O)C3(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients