Divaricatic acid
PubChem CID: 371610
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| Compound Synonyms | Divaricatic acid, 491-62-3, NSC646003, DTXSID40197685, 2-hydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoic acid, Benzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-6-propylbenzoyl)oxy)-6-propyl-, 2-Hydroxy-4-((2-hydroxy-4-methoxy-6-propylbenzoyl)oxy)-6-propylbenzoic acid, Divaricatate, CHEMBL1965404, DTXCID00120176, CHEBI:144147, NSC-646003, NCI60_015816, NS00134206, 2-Hydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate, 2-hydroxy-4-(2-hydroxy-4-methoxy-6-propyl-benzoyl)oxy-6-propyl-benzoic acid |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSRDIJIAQPSMMR-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.59 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.965 |
| Compound Name | Divaricatic acid |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.688322057142858 |
| Inchi | InChI=1S/C21H24O7/c1-4-6-12-9-15(11-16(22)18(12)20(24)25)28-21(26)19-13(7-5-2)8-14(27-3)10-17(19)23/h8-11,22-23H,4-7H2,1-3H3,(H,24,25) |
| Smiles | CCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Pectinatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coffea Pseudozanguebariae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cucumis Prophetarum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cyclanthera Pedata (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fleischmannia Hymenophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Medicago Falcata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pilosella Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Roystonea Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Scabiosa Tschiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Solanum Coccineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Vanilla Planifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all