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(2S,3R,4S,5S,6R)-2-[4-[(2R,3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 162918340

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Topological Polar Surface Area 188.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 728.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2S,3R,4S,5S,6R)-2-[4-[(2R,3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.5
Molecular Formula C26H34O12
Prediction Swissadme 0.0
Inchi Key DJRNHAFROSMVLC-OYTVRPKJSA-N
Fcsp3 0.5384615384615384
Logs -3.228
Rotatable Bond Count 9.0
Logd 0.193
Compound Name (2S,3R,4S,5S,6R)-2-[4-[(2R,3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-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 9.0
Total Bond Stereocenter Count 0.0
Esol -2.4910694105263174
Inchi InChI=1S/C26H34O12/c1-34-18-7-12(3-5-16(18)30)24-14(9-27)15(10-28)25(38-24)13-4-6-17(19(8-13)35-2)36-26-23(33)22(32)21(31)20(11-29)37-26/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]([C@@H](O2)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)CO)CO)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients
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