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(E)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-17,17-dimethyl-5,7-bis(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid

PubChem CID: 46867195

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Compound Synonyms NSC784471, NSC-784471
Topological Polar Surface Area 130.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 1280.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (E)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-17,17-dimethyl-5,7-bis(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid
Prediction Hob 0.0
Xlogp 6.0
Molecular Formula C33H38O8
Prediction Swissadme 0.0
Inchi Key AGLFUQQNMWKHEY-SAWBTQAISA-N
Fcsp3 0.4848484848484848
Logs -3.551
Rotatable Bond Count 7.0
Logd 2.472
Compound Name (E)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-17,17-dimethyl-5,7-bis(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid
Prediction Hob Swissadme 0.0
Exact Mass 562.257
Formal Charge 0.0
Monoisotopic Mass 562.257
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 562.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -6.767428882926832
Inchi InChI=1S/C33H38O8/c1-16(2)8-10-20-25(34)21(11-9-17(3)4)28-24(26(20)35)27(36)22-14-19-15-23-31(6,7)41-32(29(19)37,33(22,23)40-28)13-12-18(5)30(38)39/h8-9,12,14,19,23,34-35H,10-11,13,15H2,1-7H3,(H,38,39)/b18-12+/t19-,23+,32+,33-/m1/s1
Smiles CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C[C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)C/C=C(\C)/C(=O)O)CC=C(C)C)O)C
Nring 6.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Callitriche Stagnalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Croton Discolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Fragaria Chiloensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Millettia Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Pteris Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rhizomnium Pseudopunctatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Ruscus Hypoglossum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Salix Babylonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Toxicodendron Radicans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Vernonanthura Discolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Wrightia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients
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