(2S,3R,4R,5R,6S)-2-[4-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-5-[(1R,2S)-1,2,3-trihydroxypropyl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 45272229
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| Compound Synonyms | CHEMBL562877 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[4-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-5-[(1R,2S)-1,2,3-trihydroxypropyl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C26H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQHFIYPUIVKCLI-KNJWWJHHSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.794 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.302 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[4-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-5-[(1R,2S)-1,2,3-trihydroxypropyl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.993369410526317 |
| Inchi | InChI=1S/C26H34O12/c1-11-20(30)22(32)23(33)26(36-11)37-17-5-4-12(7-18(17)34-2)24-15(9-27)14-6-13(21(31)16(29)10-28)8-19(35-3)25(14)38-24/h4-8,11,15-16,20-24,26-33H,9-10H2,1-3H3/t11-,15-,16-,20-,21+,22+,23+,24+,26-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)[C@@H]3[C@H](C4=C(O3)C(=CC(=C4)[C@H]([C@H](CO)O)O)OC)CO)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jacaranda Caucana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all