Isobicyclogermacral
PubChem CID: 13818876
Connections displayed (default: 10).
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| Compound Synonyms | Isobicyclogermacral, (+)-Isobicyclogermacrenal, CHEMBL2333548, BLCUVJCHWZPQCX-DEYGBIPTSA-N |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2E,6E,10R)-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLCUVJCHWZPQCX-DEYGBIPTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Isobicyclogermacral |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.276008 |
| Inchi | InChI=1S/C15H22O/c1-11-5-4-6-12(10-16)9-14-13(8-7-11)15(14,2)3/h5,9-10,13-14H,4,6-8H2,1-3H3/b11-5+,12-9+/t13-,14-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C\[C@@H]2[C@H](C2(C)C)CC1)/C=O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients