methyl (3R)-3-(2-hydroxy-4-methoxyphenyl)-5-(4-hydroxyphenyl)-5-oxopentanoate
PubChem CID: 162866563
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (3R)-3-(2-hydroxy-4-methoxyphenyl)-5-(4-hydroxyphenyl)-5-oxopentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | COWVBDPRNJIICC-CYBMUJFWSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.536 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.453 |
| Compound Name | methyl (3R)-3-(2-hydroxy-4-methoxyphenyl)-5-(4-hydroxyphenyl)-5-oxopentanoate |
| 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 | -3.2953506000000004 |
| Inchi | InChI=1S/C19H20O6/c1-24-15-7-8-16(18(22)11-15)13(10-19(23)25-2)9-17(21)12-3-5-14(20)6-4-12/h3-8,11,13,20,22H,9-10H2,1-2H3/t13-/m1/s1 |
| Smiles | COC1=CC(=C(C=C1)[C@H](CC(=O)C2=CC=C(C=C2)O)CC(=O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aspilia Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Adsurgens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Barringtonia Acutangula (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Corydalis Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Craibiodendron Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dalbergia Congestiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Desmodium Canadense (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Khaya Grandifoliola (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Mabea Fistulifera (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Napoleonaea Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Schleichera Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Schultesia Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Triclisia Subcordata (Plant) Rel Props:Source_db:cmaup_ingredients