Variolaric Acid
PubChem CID: 12444681
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| Compound Synonyms | variolaric acid, 5,18-dihydroxy-7-methyl-2,10,15-trioxatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3(8),4,6,12,17-hexaene-9,16-dione, 490-34-6, Variolarate, 5,18-dihydroxy-7-methyl-2,10,15-trioxatetracyclo(9.7.0.03,8.013,17)octadeca-1(11),3(8),4,6,12,17-hexaene-9,16-dione, CHEMBL220486, CHEBI:144244, NS00134213 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,18-dihydroxy-7-methyl-2,10,15-trioxatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3(8),4,6,12,17-hexaene-9,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C16H10O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPUOVEFMUOQBFV-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.215 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.613 |
| Compound Name | Variolaric Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 314.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.793530756521739 |
| Inchi | InChI=1S/C16H10O7/c1-6-2-8(17)4-9-11(6)16(20)23-10-3-7-5-21-15(19)12(7)13(18)14(10)22-9/h2-4,17-18H,5H2,1H3 |
| Smiles | CC1=CC(=CC2=C1C(=O)OC3=C(O2)C(=C4C(=C3)COC4=O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Saligna (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Atroviridis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sterculia Urens (Plant) Rel Props:Source_db:cmaup_ingredients