1alpha,7alpha,10alphaH-Guaia-4,11-dien-3-one
PubChem CID: 10082128
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| Compound Synonyms | 1alpha,7alpha,10alphaH-Guaia-4,11-dien-3-one, CHEMBL1096220, AKOS040736159, 120838-14-4, F94040, 1??,7??,10??H-Guaia-4,11-dien-3-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,8S,8aS)-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CESATEXQMONATC-UHTWSYAYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.247 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.662 |
| Compound Name | 1alpha,7alpha,10alphaH-Guaia-4,11-dien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4524079999999997 |
| Inchi | InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)14(13)7-12/h10,12-13H,1,5-8H2,2-4H3/t10-,12+,13-/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Daphne Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dracaena Concinna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Isodon Amethystoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Neolitsea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Kuroiwae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all