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(6aR,8S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol

PubChem CID: 23620581

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Compound Synonyms CHEMBL3586104, BDBM50092348, PD192611
Topological Polar Surface Area 49.7
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 470.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id P34972, P21554
Iupac Name (6aR,8S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
Prediction Hob 1.0
Target Id NPT1287, NPT232
Xlogp 5.9
Molecular Formula C21H30O3
Prediction Swissadme 0.0
Inchi Key INKUWBOHCFHXTJ-ZACQAIPSSA-N
Fcsp3 0.6190476190476191
Logs -2.741
Rotatable Bond Count 4.0
Logd 4.54
Compound Name (6aR,8S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
Prediction Hob Swissadme 0.0
Exact Mass 330.219
Formal Charge 0.0
Monoisotopic Mass 330.219
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 330.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -5.5017016
Inchi InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16-,17+/m1/s1
Smiles CCCCCC1=CC(=C2[C@@H]3C=C([C@H](C[C@H]3C(OC2=C1)(C)C)O)C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Castanea Sativa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Dioscorea Sativa (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Eruca Sativa (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Lactuca Sativa (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Medicago Sativa (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Pastinaca Sativa (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Ziziphus Sativa (Plant) Rel Props:Reference:
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