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Isovouacapenol A

PubChem CID: 636673

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Compound Synonyms Isovouacapenol A, (4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl rel-benzoate, [(4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate, Benzoic acid 4a-hydroxy-4,4,11b-trimethyl-7-methylene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-10-oxa-cyclopenta[b]phenanthren-5-yl ester, phenanthro[3,2-b]furan-4a,5(2H)-diol, 1,3,4,5,6,6a,7,11,11a,11b-decahydro-4,4,11b-trimethyl-7-methylene-, 5-benzoate, (4aR,5R,6aR,11aS,11bR)-, ((4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-5-yl) benzoate, (1S,2R,7R,8R,10R)-7-Hydroxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-12(16),13-dien-8-yl benzoic acid, (1S,2R,7R,8R,10R)-7-Hydroxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo[8.7.0.0,.0,]heptadeca-12(16),13-dien-8-yl benzoic acid, (4a,5,6a,11a,11b)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4,4,11b-trimethyl-7-methylenephenanthro(3,2-b)furan-4a,5-diol-5-benzoate, (4a,5,6a,11a,11b)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4,4,11b-trimethyl-7-methylenephenanthro[3,2-b]furan-4a,5-diol-5-benzoate, (4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro(3,2-b)furan-5-yl rel-benzoate, Benzoic acid 4a-hydroxy-4,4,11b-trimethyl-7-methylene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-10-oxa-cyclopenta(b)phenanthren-5-yl ester, phenanthro(3,2-b)furan-4a,5(2H)-diol, 1,3,4,5,6,6a,7,11,11a,11b-decahydro-4,4,11b-trimethyl-7-methylene-, 5-benzoate, (4aR,5R,6aR,11aS,11bR)-, CHEMBL491583, (4a ,5 ,6a ,11a ,11b )-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4,4,11b-trimethyl-7-methylenephenanthro[3,2-b]furan-4a,5-diol-5-benzoate, 455255-13-7
Topological Polar Surface Area 59.7
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 738.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
Prediction Hob 1.0
Xlogp 5.6
Molecular Formula C27H32O4
Prediction Swissadme 0.0
Inchi Key CAKOAOJDETWCQH-BSMIGITPSA-N
Fcsp3 0.5185185185185185
Logs -3.162
Rotatable Bond Count 3.0
Logd 1.275
Compound Name Isovouacapenol A
Prediction Hob Swissadme 0.0
Exact Mass 420.23
Formal Charge 0.0
Monoisotopic Mass 420.23
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 420.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -6.0273844451612915
Inchi InChI=1S/C27H32O4/c1-17-19-11-14-30-22(19)16-21-20(17)15-23(31-24(28)18-9-6-5-7-10-18)27(29)25(2,3)12-8-13-26(21,27)4/h5-7,9-11,14,20-21,23,29H,1,8,12-13,15-16H2,2-4H3/t20-,21-,23+,26+,27+/m0/s1
Smiles C[C@]12CCCC([C@@]1([C@@H](C[C@@H]3[C@@H]2CC4=C(C3=C)C=CO4)OC(=O)C5=CC=CC=C5)O)(C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aeschynanthus Parvifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Betula Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Bignonia Unguiscati (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Boronia Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Caesalpinia Pulcherrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cinnamomum Philippinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Coronilla Hyrcana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cyperus Capitatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Delphinium Tricorne (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Ephedra Altissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Eria Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Erica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Haemanthus Albiflos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Helleborus Viridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Hordeum Bulbosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Iris Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Isolona Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Litsea Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Lobelia Langeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Magnolia Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Maytenus Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Micromelum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Peltophorum Dubium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Prunus Pseudocerasus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Salvia Miniata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Sibiraea Angustata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Tamarix Dioica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Vernonia Aurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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