3-O-Methyl Isoamericanoic Acid A
PubChem CID: 46226513
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| Compound Synonyms | 3-O-Methyl isoamericanoic acid A, CHEMBL594777 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C17H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMMMZZGULXPBRP-HZPDHXFCSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.262 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.421 |
| Compound Name | 3-O-Methyl Isoamericanoic Acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0710096 |
| Inchi | InChI=1S/C17H16O7/c1-22-13-6-9(2-4-11(13)19)16-15(8-18)23-12-5-3-10(17(20)21)7-14(12)24-16/h2-7,15-16,18-19H,8H2,1H3,(H,20,21)/t15-,16-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)C(=O)O)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Abies (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Picea Breweriana (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Picea Engelmannii (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Picea Glauca (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Picea Glehnii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Picea Mariana (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Picea Obovata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Picea Rubens (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Picea Sitchensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Picea Vulgaris (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Pinus Picea (Plant) Rel Props:Reference: