(2S,3S)-2-(hydroxymethyl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
PubChem CID: 45482322
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| Compound Synonyms | CHEMBL575607 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S)-2-(hydroxymethyl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C25H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMHNZLAKKRLTCY-DCBGURTESA-N |
| Fcsp3 | 0.4 |
| Logs | -4.443 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.154 |
| Compound Name | (2S,3S)-2-(hydroxymethyl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.134320200000001 |
| Inchi | InChI=1S/C25H26O12/c1-32-15-8-12(3-5-13(15)35-25-21(31)20(30)19(29)16(9-26)36-25)22-17(10-27)34-24-14(33-22)6-2-11-4-7-18(28)37-23(11)24/h2-8,16-17,19-22,25-27,29-31H,9-10H2,1H3/t16-,17+,19-,20+,21-,22+,25-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all