(2S,3R,4S,5S,6R)-2-[4-[(S)-hydroxy-[(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162874751
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | LDDSFQCOUIDFIZ-QNZSMBICSA-N |
| Fcsp3 | 0.5384615384615384 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 38.0 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[(S)-hydroxy-[(3S,4R,5S)-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 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(S)-hydroxy-[(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.4910694105263174 |
| Inchi | InChI=1S/C26H34O12/c1-34-18-8-13(3-5-16(18)29)25-14(9-27)15(11-36-25)21(30)12-4-6-17(19(7-12)35-2)37-26-24(33)23(32)22(31)20(10-28)38-26/h3-8,14-15,20-33H,9-11H2,1-2H3/t14-,15+,20+,21+,22+,23-,24+,25+,26+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@@H](CO2)[C@@H](C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)CO)O |
| Xlogp | -0.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H34O12 |
- 1. Outgoing r'ship
FOUND_INto/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients