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(2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 10896097

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Compound Synonyms CHEMBL516827, BDBM50394343
Topological Polar Surface Area 160.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 563.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Uniprot Id Q03181, P37231, Q07869
Iupac Name (2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Target Id NPT106
Xlogp 1.7
Molecular Formula C25H34O9
Prediction Swissadme 0.0
Inchi Key WRUJLWFLDOUUHV-UYJXDEQJSA-N
Fcsp3 0.52
Logs -2.572
Rotatable Bond Count 11.0
Logd 1.286
Compound Name (2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 478.22
Formal Charge 0.0
Monoisotopic Mass 478.22
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 478.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -3.3942120705882366
Inchi InChI=1S/C25H34O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,19-32H,5-6,11-14H2/t19-,20-,21-,22-,23+,24-,25-/m1/s1
Smiles C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Jacquemontii (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Littoralis (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Androsace Umbellata (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cephalotaxus Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Opopanax Chironium (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Tacca Plantaginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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