4-O-Methylgrifolic acid
PubChem CID: 11531145
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-O-Methylgrifolic acid, 118040-60-1, grifolic acid methyl ether, 2-hydroxy-4-methoxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic Acid, GTPL5589, SCHEMBL12180036, HY-N8977, AKOS040761150, DA-60375, CS-0149460, F92933, Q27077857, Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]- |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4-methoxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C24H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARZABMWMUVWDJX-OUBUNXTGSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.777 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.914 |
| Compound Name | 4-O-Methylgrifolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.53566982857143 |
| Inchi | InChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-21(28-6)15-19(5)22(23(20)25)24(26)27/h9,11,13,15,25H,7-8,10,12,14H2,1-6H3,(H,26,27)/b17-11+,18-13+ |
| Smiles | CC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)OC |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lilium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients