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(1S,2S,13S,15R)-15-[(Z)-4,4-dimethoxy-3-methylbut-2-enyl]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

PubChem CID: 10532388

Connections displayed (default: 10).
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Topological Polar Surface Area 112.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 48.0
Isotope Atom Count 0.0
Molecular Complexity 1420.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1S,2S,13S,15R)-15-[(Z)-4,4-dimethoxy-3-methylbut-2-enyl]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
Prediction Hob 0.0
Xlogp 8.5
Molecular Formula C40H52O8
Prediction Swissadme 0.0
Inchi Key GGGKTEHQXPLSER-VNNBHQEGSA-N
Fcsp3 0.55
Logs -3.782
Rotatable Bond Count 12.0
Logd 3.913
Compound Name (1S,2S,13S,15R)-15-[(Z)-4,4-dimethoxy-3-methylbut-2-enyl]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
Prediction Hob Swissadme 0.0
Exact Mass 660.366
Formal Charge 0.0
Monoisotopic Mass 660.366
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 660.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 2.0
Esol -8.5675576
Inchi InChI=1S/C40H52O8/c1-22(2)12-11-13-24(5)15-17-27-32(41)28(16-14-23(3)4)35-31(33(27)42)34(43)29-20-26-21-30-38(7,8)48-39(36(26)44,40(29,30)47-35)19-18-25(6)37(45-9)46-10/h12,14-15,18,20,26,30,37,41-42H,11,13,16-17,19,21H2,1-10H3/b24-15+,25-18-/t26-,30+,39+,40-/m1/s1
Smiles CC(=CCC/C(=C/CC1=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(OC)OC)CC=C(C)C)O)/C)C
Nring 6.0
Defined Bond Stereocenter Count 2.0

  • 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 Scrophularia Glabrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Toxicodendron Radicans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Vernonanthura Discolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Wrightia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients
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