[(E)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-hydroxy-4-methylpent-2-enyl] 2-methylbutanoate
PubChem CID: 5319056
Connections displayed (default: 10).
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-hydroxy-4-methylpent-2-enyl] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TUMGOWVNVIUJQW-CMDGGOBGSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.124 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.351 |
| Compound Name | [(E)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-hydroxy-4-methylpent-2-enyl] 2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.061550628571429 |
| Inchi | InChI=1S/C21H24O7/c1-5-11(2)20(26)28-16(8-9-21(3,4)27)12-10-15(24)17-13(22)6-7-14(23)18(17)19(12)25/h6-11,16,22-23,27H,5H2,1-4H3/b9-8+ |
| Smiles | CCC(C)C(=O)OC(/C=C/C(C)(C)O)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anchusa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lithospermum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lycopus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lycopus Virginicus (Plant) Rel Props:Source_db:cmaup_ingredients