Gyrophoric acid
PubChem CID: 135728
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| Compound Synonyms | Gyrophoric acid, 548-89-0, GYROPHORICACID, NSC646006, BAQ44A6C6H, 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoic acid, UNII-BAQ44A6C6H, 4-(4-(2,4-DIHYDROXY-6-METHYLBENZOYL)OXY-2-HYDROXY-6-METHYLBENZOYL)OXY-2-HYDROXY-6-METHYLBENZOIC ACID, beta-Resorcylic acid, 6-methyl-, 4-(6-methyl-beta-resorcylate) 4-(6-methyl-beta-resorcylate), NSC 646006, starbld0009598, SpecPlus_000292, Spectrum2_000208, Spectrum4_000891, Spectrum5_001823, KBioGR_001322, MLS000563513, DivK1c_006388, SPBio_000195, CHEMBL470648, SCHEMBL3800330, KBio1_001332, DTXSID30203289, CHEBI:144159, HMS2271K07, HY-N3985, CCG-40001, STL564987, AKOS015965527, NSC-646006, NCGC00247583-01, AC-20252, Benzoic acid, 4-((2,4-dihydroxy-6-methylbenzoyl)oxy)-2-hydroxy-6-methyl-, 4-carboxy-3-hydroxy-5-methylphenyl ester, DA-63989, FS-10004, NCI60_015819, SMR000387062, CS-0024568, NS00134224, G12609, Q2244355, B0005-124431, -Resorcylic acid, 6-methyl-, 4-(6-methyl--resorcylate) 4-(6-methyl--resorcylate), NSC 646006, 4-[4-(2,4-dihydroxy-6-methyl-benzoyl)oxy-2-hydroxy-6-methyl-benzoyl]oxy-2-hydroxy-6-methyl-benzoic acid, 4-{[(4-{[(2,4-dihydroxy-6-methylphenyl)carbonyl]oxy}-2-hydroxy-6-methylphenyl)carbonyl]oxy}-2-hydroxy-6-methylbenzoic acid |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11473, Q9UNA4, Q9Y253, Q13526, Q03431, P53350, O95398 |
| Iupac Name | 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C24H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATQPZSQVWCPVGV-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -2.914 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.04 |
| Compound Name | Gyrophoric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 468.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.201931505882354 |
| Inchi | InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30) |
| Smiles | CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Saxatilis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Ephedra Saxatilis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Gypsophila Acutifolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Gypsophila Licentiana (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gypsophila Oldhamiana (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Gypsophila Pacifica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Gypsophila Patrini (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Gypsophila Perfoliata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Parmelia Perforata (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Parmelia Perlata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Pteris Pacifica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Pterocymbium Tinctorium (Plant) Rel Props:Reference: