(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-ethoxy-3,5-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 192240
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| Compound Synonyms | 94410-28-3, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-ethoxy-3,5-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol, beta-(3-Hydroxy-4-methoxyphenyl)ethyl O-alpha-L-rhamnopyranosyl-(1-3)-O-beta-D-glucopyranoside, Deacyl martynoside, DTXSID10915550, Ethyl 3-O-(6-deoxyhexopyranosyl)-2-C-(3-hydroxy-4-methoxyphenyl)hexopyranoside, beta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)- |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-ethoxy-3,5-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C21H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLPXZRZUFKQINJ-DDPVKAFRSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.557 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.617 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-ethoxy-3,5-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2822904545454556 |
| Inchi | InChI=1S/C21H32O12/c1-4-30-20-21(28,10-5-6-12(29-3)11(23)7-10)18(15(25)13(8-22)32-20)33-19-17(27)16(26)14(24)9(2)31-19/h5-7,9,13-20,22-28H,4,8H2,1-3H3/t9-,13+,14-,15+,16+,17+,18-,19-,20+,21+/m0/s1 |
| Smiles | CCO[C@H]1[C@]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)(C3=CC(=C(C=C3)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients