Isoplumbagolone
PubChem CID: 46888859
Connections displayed (default: 10).
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| Compound Synonyms | isoplumbagolone, CHEMBL1095679 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,4S)-4,8-dihydroxy-2-methyl-3,4-dihydro-2H-naphthalen-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C11H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTCYDYCPYAZYFF-RCOVLWMOSA-N |
| Fcsp3 | 0.3636363636363636 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Isoplumbagolone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.407269657142857 |
| Inchi | InChI=1S/C11H12O3/c1-6-5-9(13)7-3-2-4-8(12)10(7)11(6)14/h2-4,6,9,12-13H,5H2,1H3/t6-,9-/m0/s1 |
| Smiles | C[C@H]1C[C@@H](C2=C(C1=O)C(=CC=C2)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sedum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients