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Sphaeropsidin A

PubChem CID: 51361447

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Compound Synonyms SPHAEROPSIDIN A, Sphaeropsidin A, (+)-, 9F59Q9OS1I, LL-S491beta, Antibiotic LL-S491beta, UNII-9F59Q9OS1I, 38991-80-9, CHEBI:69494, ANTIBIOTIC LL-S491.BETA., (4aR,4bR,7R,10S,10aS)-7-Ethenyl-1,2,3,4,4b,5,6,7,10,10a-decahydro-4b,10-dihydroxy-1,1,7-trimethyl-9H-10,4a-(epoxymethano)phenanthrene-9,12-dione, 9H-10,4a-(Epoxymethano)phenanthrene-9,12-dione, 7-ethenyl-1,2,3,4,4b,5,6,7,10,10a-decahydro-4b,10-dihydroxy-1,1,7-trimethyl-, (4aR,4bR,7R,10S,10aS)-, (1R,2R,5R,9S,10S)-5-ethenyl-2,9-dihydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-ene-8,15-dione, (1R,2R,5R,9S,10S)-5-ethenyl-2,9-dihydroxy-5,11,11-trimethyl-16-oxatetracyclo(7.5.2.01,10.02,7)hexadec-6-ene-8,15-dione, MLS003373242, CHEMBL1834675, NSC765878, AKOS040754070, NSC-765878, SMR002047999, Q27137833, (2R,4aR,4bR,8aS,9S)-4a,9-dihydroxy-2,8,8-trimethyl-2-vinyl-4,4a,5,6,7,8,8a,9-octahydro-2H-9,4b-(epoxymethano)phenanthrene-10,12(3H)-dione
Topological Polar Surface Area 83.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 736.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (1R,2R,5R,9S,10S)-5-ethenyl-2,9-dihydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-ene-8,15-dione
Prediction Hob 1.0
Xlogp 2.6
Molecular Formula C20H26O5
Prediction Swissadme 1.0
Inchi Key FEKFUWWVNCCROX-SQWSIXGCSA-N
Fcsp3 0.7
Logs -4.761
Rotatable Bond Count 1.0
Logd 2.08
Compound Name Sphaeropsidin A
Prediction Hob Swissadme 1.0
Exact Mass 346.178
Formal Charge 0.0
Monoisotopic Mass 346.178
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 346.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.5850226000000007
Inchi InChI=1S/C20H26O5/c1-5-17(4)9-10-19(23)12(11-17)13(21)20(24)14-16(2,3)7-6-8-18(14,19)15(22)25-20/h5,11,14,23-24H,1,6-10H2,2-4H3/t14-,17-,18-,19+,20+/m0/s1
Smiles C[C@@]1(CC[C@]2(C(=C1)C(=O)[C@@]3([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)C=C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Allium Neapolitanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cycas Armstrongii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Ephedra Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Licaria Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Mammillaria Magnimamma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Munronia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Plectocephalus Chilensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Quercus Suber (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Trichilia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Typha Domingensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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