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3,5-Dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane

PubChem CID: 636849

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Compound Synonyms 3,5-Dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane, 408324-00-5, 4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol, CHEMBL443638, 4-[3,5-Dihydroxy-7-(4-hydroxy-phenyl)-heptyl]-benzene-1,2-diol, AKOS040761073, FS-8831, CS-0159187, 1,2-benzenediol, 4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]-, rel-4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol, InChI=1/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17-/m1/s
Topological Polar Surface Area 101.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 343.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id O42713, n.a.
Iupac Name 4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol
Prediction Hob 1.0
Xlogp 2.9
Molecular Formula C19H24O5
Prediction Swissadme 1.0
Inchi Key XLTITIJKWVRJMS-IAGOWNOFSA-N
Fcsp3 0.3684210526315789
Logs -3.054
Rotatable Bond Count 8.0
Logd 2.128
Compound Name 3,5-Dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane
Prediction Hob Swissadme 1.0
Exact Mass 332.162
Formal Charge 0.0
Monoisotopic Mass 332.162
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 332.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.5761552000000005
Inchi InChI=1S/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17-/m1/s1
Smiles C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)O)O)O)O
Nring 2.0
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 Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Opopanax Chironium (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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