(6R,9S)-vomifoliol
PubChem CID: 11816951
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| Compound Synonyms | (6R,9S)-vomifoliol, CHEBI:49160, (4R)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one, (4R)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one, (4R)-4-hydroxy-4-((1E,3S)-3-hydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-en-1-one, (4R)-4-hydroxy-4-((E,3S)-3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one, Q27121505 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C13H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KPQMCAKZRXOZLB-BXQPDHIASA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.563 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.385 |
| Compound Name | (6R,9S)-vomifoliol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.44516 |
| Inchi | InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@@]1(/C=C/[C@H](C)O)O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Litsea Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Myrica Nagi (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Piper Taiwanense (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rubus Alceifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sida Acuta (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients