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Helioscopinolide E

PubChem CID: 11565893

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Compound Synonyms Helioscopinolide E, (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-3,9-dione, (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione, CHEMBL1078406, (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f]benzofuran-3,9-dione, 84744-71-8
Prediction Swissadme 0.0
Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Inchi Key JFINBCWMRIJTDN-NLDJYOPPSA-N
Fcsp3 0.7
Rotatable Bond Count 0.0
Heavy Atom Count 23.0
Compound Name Helioscopinolide E
Prediction Hob Swissadme 0.0
Exact Mass 314.188
Formal Charge 0.0
Monoisotopic Mass 314.188
Isotope Atom Count 0.0
Molecular Complexity 666.0
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 314.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 4.0
Iupac Name (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Prediction Hob 1.0
Esol -3.6353350000000004
Inchi InChI=1S/C20H26O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-16H,5-8,10H2,1-4H3/t14-,15-,16-,20+/m1/s1
Smiles CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CCC(=O)C4(C)C)C
Xlogp 2.9
Defined Bond Stereocenter Count 0.0
Molecular Formula C20H26O3

  • 1. Outgoing r'ship FOUND_IN to/from Astragalus Interpositus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Caesalpinia Pulcherrima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Dryopteris Sacrosancta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Eleusine Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Euphorbia Pekinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Euphorbia Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Heimia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lemna Trisulca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Microlepia Speluncae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Narcissus Asturiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Rubus Koehneanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Tripteris Vaillantii (Plant) Rel Props:Source_db:cmaup_ingredients
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