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(3aS,5aR,5bS,7aR,11S,11aS,13aS,13bS)-1-formyl-11-hydroxy-3,3,5a,5b,10,10,13b-heptamethyl-4,5,6,7,8,9,11,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid

PubChem CID: 76321490

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Compound Synonyms CHEMBL3114759, BDBM50447861
Topological Polar Surface Area 74.6
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 1000.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id P23739
Iupac Name (3aS,5aR,5bS,7aR,11S,11aS,13aS,13bS)-1-formyl-11-hydroxy-3,3,5a,5b,10,10,13b-heptamethyl-4,5,6,7,8,9,11,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid
Prediction Hob 0.0
Xlogp 6.0
Molecular Formula C30H44O4
Prediction Swissadme 0.0
Inchi Key WHXSEQZSHBSMSL-XENLZXDWSA-N
Fcsp3 0.8
Logs -4.402
Rotatable Bond Count 2.0
Logd 4.231
Compound Name (3aS,5aR,5bS,7aR,11S,11aS,13aS,13bS)-1-formyl-11-hydroxy-3,3,5a,5b,10,10,13b-heptamethyl-4,5,6,7,8,9,11,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 468.324
Formal Charge 0.0
Monoisotopic Mass 468.324
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 468.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -6.381203600000002
Inchi InChI=1S/C30H44O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)19(22(30)23(25)32)8-9-21-28(27,6)11-10-20-26(3,4)16-18(17-31)29(20,21)7/h8,16-17,20-23,32H,9-15H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27+,28+,29-,30-/m0/s1
Smiles C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C(=CC3(C)C)C=O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Agastache Rugosa (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Limnophila Rugosa (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Oenothera Rosa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Rugosa (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Rabdosia Rugosa (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Rosa Agrestis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Rosa Banksiae (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Rosa Brunonii (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Rosa Canina (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Rosa Centifolia (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Rosa Chinensis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Rosa Cymosa (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Rosa Davidii (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Rosa Davurica (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Rosa Eglanteria (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Rosa Foetida (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Rosa Gallica (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Rosa Henryi (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Rosa Hybrid (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Rosa Indica (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Rosa Laevigata (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Rosa Macrophylla (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Rosa Moschata (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Rosa Multiflora (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Rosa Pomifera (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Rosa Roxburghii (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Rosa Rubra (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Rosa Sericea (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Rosa Sinesis (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Rosa Transmorrisonensis (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Rosa Webbiana (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Rosa Woodsii (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Rubus Rosa (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Vitis Rugosa (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Ziziphus Rugosa (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Zizyphus Rugosa (Plant) Rel Props:Reference:
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