(2S,3R,4S,5S,6R)-2-[4-[[(3R,4S,5R)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 57395552
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1911056 |
|---|---|
| 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 | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[[(3R,4S,5R)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C26H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXGSYHDLSPXCMU-QMFIMPQNSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.164 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.077 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[[(3R,4S,5R)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.875369410526317 |
| Inchi | InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20+,21+,22-,23+,24-,25+,26-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@@]2(CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Persicaria Capitata (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Psammosilene Tunicoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all