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(4aR,6aR,6aR,6bR,8aR,12aR,14bR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid

PubChem CID: 21594119

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Compound Synonyms CHEMBL1081157, SCHEMBL2308665, BDBM50370716
Topological Polar Surface Area 54.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 927.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Uniprot Id P18031, n.a.
Iupac Name (4aR,6aR,6aR,6bR,8aR,12aR,14bR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid
Prediction Hob 0.0
Target Id NPT178
Xlogp 7.4
Molecular Formula C30H46O3
Prediction Swissadme 0.0
Inchi Key DQHMTWAVBRLUSK-FLYBRSFCSA-N
Fcsp3 0.8666666666666667
Logs -5.163
Rotatable Bond Count 1.0
Logd 5.167
Compound Name (4aR,6aR,6aR,6bR,8aR,12aR,14bR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-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 7.0
Total Bond Stereocenter Count 0.0
Esol -7.236209000000002
Inchi InChI=1S/C30H46O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27+,28-,29+,30+/m0/s1
Smiles C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]1CC(CC2)(C)C)C(=O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Abies Koreana (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Astilbe Chinensis (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Astilbe Koreana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Astilbe Macroflora (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Astilbe Myriantha (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Astilbe Odontophylla (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Astilbe Rivularis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Berberis Koreana (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Cephalotaxus Koreana (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Forsythia Koreana (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Populus Koreana (Plant) Rel Props:Reference:
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