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2-[(2R,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]acetic acid

PubChem CID: 162990861

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Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 994.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name 2-[(2R,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]acetic acid
Prediction Hob 1.0
Xlogp 6.3
Molecular Formula C31H48O4
Prediction Swissadme 0.0
Inchi Key LVDCSJMXTGYRIV-VSAOQPHOSA-N
Fcsp3 0.8387096774193549
Logs -4.519
Rotatable Bond Count 2.0
Logd 4.04
Compound Name 2-[(2R,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]acetic acid
Prediction Hob Swissadme 0.0
Exact Mass 484.355
Formal Charge 0.0
Monoisotopic Mass 484.355
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 484.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -6.657070200000002
Inchi InChI=1S/C31H48O4/c1-26(2)21-10-13-31(7)22(29(21,5)12-11-23(26)32)9-8-19-20-16-28(4,18-25(34)35)24(33)17-27(20,3)14-15-30(19,31)6/h8-9,21-24,32-33H,10-18H2,1-7H3,(H,34,35)/t21-,22+,23-,24+,27-,28+,29-,30+,31+/m0/s1
Smiles C[C@@]12CC[C@@]3(C(=C1C[C@]([C@@H](C2)O)(C)CC(=O)O)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients
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