Isoeucommin A
PubChem CID: 44206182
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| Compound Synonyms | Isoeucommin A, (2S,3R,4S,5S,6R)-2-(4-((3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL1077017 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C27H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRLYXYFYCNCKRT-PHMKYDSWSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.699 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.299 |
| Compound Name | Isoeucommin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.23664570769231 |
| Inchi | InChI=1S/C27H34O12/c1-33-17-6-12(4-5-16(17)38-27-24(32)23(31)22(30)20(9-28)39-27)25-14-10-37-26(15(14)11-36-25)13-7-18(34-2)21(29)19(8-13)35-3/h4-8,14-15,20,22-32H,9-11H2,1-3H3/t14-,15-,20+,22+,23-,24+,25+,26+,27+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all