Grifolic Acid
PubChem CID: 9976563
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| Compound Synonyms | Grifolic acid, 80557-12-6, ilicicolinic acid B, 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic Acid, 2,4-dihydroxy-6-methyl-3-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl)benzoic acid, 2,4-Dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]benzoic Acid, (E,E)-2,4-dihydroxy-6-methyl-3-(3,7,11-trimethyl-2,6,10-dodecatrienyl)benzoic Acid, 2,4-Dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]benzoic Acid, Ilicicolinic Acid B, CHEMBL513978, GTPL5588, SCHEMBL12180037, SCHEMBL20819669, 2,4-Dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]benzoic acid, Grifolic acid, HY-N3977, BDBM50537951, AKOS024458235, DA-73872, MS-26015, CS-0024554, G14074, Q27077856, 2,4-Dihydroxy-6-methyl-3-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzoicacid, 2,4-Dihydroxy-6-methyl-3-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)benzoic acid, Benzoic acid, 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]- |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05067 |
| Iupac Name | 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT78 |
| Xlogp | 7.3 |
| Molecular Formula | C23H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPIZDZGIXDKCRC-JTCWOHKRSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.091 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.476 |
| Compound Name | Grifolic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.312675444444444 |
| Inchi | InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/b16-10+,17-12+ |
| Smiles | CC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Prostrata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Juniperus Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lilium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all