Agastenol
PubChem CID: 10073783
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| Compound Synonyms | agastenol, [(2R,3S,4E)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate, ((2R,3S,4E)-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methylidene)oxolan-3-yl)methyl 4-hydroxybenzoate, ((2R,3S,4Z)-2-(4-Hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methylidene)oxolan-3-yl)methyl 4-hydroxybenzoic acid, [(2R,3S,4Z)-2-(4-Hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoic acid, CHEMBL464349 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3S,4E)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C27H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYOJCGUMMQIVQV-HPMYTTEASA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.805 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.355 |
| Compound Name | Agastenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.93985282857143 |
| Inchi | InChI=1S/C27H26O8/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/h3-13,21,26,28-30H,14-15H2,1-2H3/b19-11-/t21-,26+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C\2/CO[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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all