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(4aR,6aR,6aR,6bR,8aS,10R,12aR,14aS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydro-4H-picene-4a-carboxylic acid

PubChem CID: 163010094

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Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 942.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (4aR,6aR,6aR,6bR,8aS,10R,12aR,14aS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydro-4H-picene-4a-carboxylic acid
Prediction Hob 1.0
Xlogp 6.6
Molecular Formula C30H46O3
Prediction Swissadme 0.0
Inchi Key RBFOSCYAOQGETI-LEIRGGKGSA-N
Fcsp3 0.8333333333333334
Logs -4.999
Rotatable Bond Count 1.0
Logd 5.017
Compound Name (4aR,6aR,6aR,6bR,8aS,10R,12aR,14aS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydro-4H-picene-4a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 454.345
Formal Charge 0.0
Monoisotopic Mass 454.345
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 454.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -6.738509000000001
Inchi InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h10,20-23,31H,8-9,11-17H2,1-7H3,(H,32,33)/t20-,21-,22-,23-,27+,28-,29-,30+/m1/s1
Smiles CC1=CC[C@@]2(CC[C@@]3([C@@H](C2=C1C)CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)C(=O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Brevicalcaratum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ammodendron Conollyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cirsium Dipsacolepis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cocculus Diversifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Crinum Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Croton Rhamnifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eria Subsessilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hypericum Triquetrifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Knightia Deplanchei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Malva Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Mesembryanthemum Anatomicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Myrica Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Plantago Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Ptilidium Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Scutellaria Seleriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Teucrium Pestalozzae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Trifolium Apertum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Tripodanthus Acutifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Veronica Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Viguiera Annua (Plant) Rel Props:Source_db:cmaup_ingredients
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