Echinone
PubChem CID: 157629
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| Compound Synonyms | Echinone, 80348-65-8, [(1S)-1-(4-hydroxy-1-methoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate, C10338, 1,4-Naphthalenedione, 6-((1S)-1-(acetyloxy)-4-methyl-3-pentenyl)-8-hydroxy-5-methoxy-, AC1L4IDY, CHEBI:4748, DTXSID70230256, Q27106465, (-)-6-[(S)-1-Acetoxy-4-methyl-3-pentenyl]-8-hydroxy-5-methoxy-1,4-naphthalenedione, 6-((1S)-1-(Acetyloxy)-4-methyl-3-pentenyl)-8-hydroxy-5-methoxy-1,4-naphthalenedione |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-(4-hydroxy-1-methoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SCIUCADXFKAPEB-INIZCTEOSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.139 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.973 |
| Compound Name | Echinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8356506 |
| Inchi | InChI=1S/C19H20O6/c1-10(2)5-8-16(25-11(3)20)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24-4/h5-7,9,16,23H,8H2,1-4H3/t16-/m0/s1 |
| Smiles | CC(=CC[C@@H](C1=CC(=C2C(=O)C=CC(=O)C2=C1OC)O)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Strychnos Usambarensis (Plant) Rel Props:Source_db:cmaup_ingredients