Elatol
PubChem CID: 479931
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| Compound Synonyms | Elatol, 55303-97-4, (+)-Elatol, NSC 341593, (3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol, (2R,3S,6R)-2-Bromo-8-chloro-1,1,9-trimethyl-5-methylenespiro[5.5]undec-8-en-3-ol, Spiro(5.5)undec-8-en-3-ol, 2-bromo-8-chloro-1,1,9-trimethyl-5-methylene-, (2R-(2alpha,3alpha,6alpha))-, (3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro(5.5)undec-9-en-3-ol, (3S,4R,6R)-4-Bromo-8-chloro-5,5,9-trimethyl-1-methylenespiro[5.5]undec-8-en-3-ol, CHEMBL464203, CHEBI:196344, NSC785142, NSC-785142, C17118, (6R,9S,10R)-10-bromo-4-chloro-3,11,11-trimethyl-7-methylene-spiro[5.5]undec-3-en-9-ol, Spiro[5.5]undec-8-en-3-ol, 2-bromo-8-chloro-1,1,9-trimethyl-5-methylene-, (2R,3S,6R)- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C15H22BrClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZKGRCIKQBHSNA-KCQAQPDRSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.224 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.985 |
| Compound Name | Elatol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.054 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.054 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 333.69 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5234214 |
| Inchi | InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h12-13,18H,2,5-8H2,1,3-4H3/t12-,13-,15+/m0/s1 |
| Smiles | CC1=C(C[C@]2(CC1)C(=C)C[C@@H]([C@@H](C2(C)C)Br)O)Cl |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Canavalia Gladiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helleborus Odorus (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all