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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
Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 666.0
Database Name cmaup_ingredients;pubchem
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
Nih Violation False
Prediction Hob 1.0
Xlogp 2.9
Is Pains False
Molecular Formula C20H26O3
Prediction Swissadme 0.0
Inchi Key JFINBCWMRIJTDN-NLDJYOPPSA-N
Fcsp3 0.7
Rotatable Bond Count 0.0
Compound Name Helioscopinolide E
Prediction Hob Swissadme 0.0
Exact Mass 314.188
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 314.188
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 314.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
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
Defined Bond Stereocenter Count 0.0

  • 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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