Buddledin B
PubChem CID: 44593338
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| Compound Synonyms | Buddledin B, (1R,2R,4E,9S)-2-Hydroxy-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-en-3-one, 62346-21-8, DB-289653 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R,4E,9S)-2-hydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXGJIHAKGFPXOX-BFRHVZAJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.845 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.06 |
| Compound Name | Buddledin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1199018 |
| Inchi | InChI=1S/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3/b10-7+/t11-,12+,14-/m1/s1 |
| Smiles | C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Globosa (Plant) Rel Props:Source_db:cmaup_ingredients