Deoxybuddlejone
PubChem CID: 10334095
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| Compound Synonyms | deoxybuddlejone, CHEMBL506233, (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-1-one, 292146-57-7 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C20H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LIYZCWXRVNEQMR-FXAWDEMLSA-N |
| Fcsp3 | 0.65 |
| Logs | -5.746 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.693 |
| Compound Name | Deoxybuddlejone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 284.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.172646599999999 |
| Inchi | InChI=1S/C20H28O/c1-13(2)14-7-9-16-15(18(14)21)8-10-17-19(3,4)11-6-12-20(16,17)5/h7-9,13,17H,6,10-12H2,1-5H3/t17-,20+/m0/s1 |
| Smiles | CC(C)C1=CC=C2C(=CC[C@@H]3[C@@]2(CCCC3(C)C)C)C1=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Globosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all