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(2R,4aR,10aS)-7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol

PubChem CID: 76313789

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Compound Synonyms CHEMBL3103100, (2R,4aR,10aS)-7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol
Topological Polar Surface Area 49.7
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 444.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (2R,4aR,10aS)-7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol
Prediction Hob 1.0
Xlogp 3.3
Molecular Formula C19H26O3
Prediction Swissadme 1.0
Inchi Key OQWQQASPTCXQLO-LMMKCTJWSA-N
Fcsp3 0.5789473684210527
Logs -4.183
Rotatable Bond Count 2.0
Logd 2.646
Compound Name (2R,4aR,10aS)-7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol
Prediction Hob Swissadme 1.0
Exact Mass 302.188
Formal Charge 0.0
Monoisotopic Mass 302.188
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 302.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -3.8511849818181814
Inchi InChI=1S/C19H26O3/c1-18(2)16-6-5-12-9-13(11-20)15(22-4)10-14(12)19(16,3)8-7-17(18)21/h5-6,9-10,16-17,20-21H,7-8,11H2,1-4H3/t16-,17-,19+/m1/s1
Smiles C[C@@]12CC[C@H](C([C@H]1C=CC3=CC(=C(C=C23)OC)CO)(C)C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Canavalia Virosa (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Cicuta Virosa (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Fluegga Virosa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Flueggea Leucopyrus (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Flueggea Microcarpa (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Flueggea Suffruticosa (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Flueggea Virosa (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Lactuca Virosa (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Nasturtium Indicum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Nasturtium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Rorippa Dubia (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Rorippa Indica (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Rorippa Islandica (Plant) Rel Props:Reference:
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