Squamatic acid
PubChem CID: 5321482
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| Compound Synonyms | Squamatic acid, 4-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid, Squamatsaure, MLS000563108, CHEMBL1730581, SCHEMBL18621791, CHEBI:144231, HMS2268C12, SMR001215956 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q96QE3, Q57TT1, Q8WZA2, O94782 |
| Iupac Name | 4-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C19H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCWYEXBIRSSVGF-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.113 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.489 |
| Compound Name | Squamatic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 390.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.587976457142857 |
| Inchi | InChI=1S/C19H18O9/c1-7-5-10(9(3)15(20)12(7)17(22)23)28-19(26)13-8(2)6-11(27-4)14(16(13)21)18(24)25/h5-6,20-21H,1-4H3,(H,22,23)(H,24,25) |
| Smiles | CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aleurites Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aster Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cephalotaxus Koreana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Tilia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all