Agastinol
PubChem CID: 637406
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| Compound Synonyms | Agastinol, [(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 4-hydroxybenzoate, 413615-33-5, (8S,7'R,8'S)-4-Hydroxybenzoic acid 4-(4-hydroxy-3-methoxybenzyl)-2-(4-hydroxy-3-methoxyphenyl)tetrahydrofuran-3-ylmethyl ester, (8S,7\'R,8\'S)-4-Hydroxybenzoic acid 4-(4-hydroxy-3-methoxybenzyl)-2-(4-hydroxy-3-methoxyphenyl)tetrahydrofuran-3-ylmethyl ester, 4-Hydroxy-benzoic acid 4-(4-hydroxy-3-methoxy-benzyl)-2-(4-hydroxy-3-methoxy-phenyl)-tetrahydro-furan-3-ylmethyl ester, ((2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)oxolan-3-yl)methyl 4-hydroxybenzoate, CHEMBL517327, AKOS040734938, ((2R,3S,4S)-4-(4-Hydroxy-3-methoxybenzyl)-2-(4-hydroxy-3-methoxyphenyl)tetrahydrofuran-3-yl)methyl 4-hydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFXHOKACHHWSQG-KCPMXOJXSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -3.846 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.699 |
| Compound Name | Agastinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.30215202857143 |
| Inchi | InChI=1S/C27H28O8/c1-32-24-12-16(3-9-22(24)29)11-19-14-34-26(18-6-10-23(30)25(13-18)33-2)21(19)15-35-27(31)17-4-7-20(28)8-5-17/h3-10,12-13,19,21,26,28-30H,11,14-15H2,1-2H3/t19-,21-,26+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@@H]2CO[C@H]([C@@H]2COC(=O)C3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Mexicana (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Agastache Rugosus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Limnophila Rugosa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Rugosa (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Rabdosia Rugosa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Vitis Rugosa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ziziphus Rugosa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Zizyphus Rugosa (Plant) Rel Props:Reference: