This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

[(2R,3S,4S,8R,9S)-3-acetyloxy-6-[(2R,3S,4S)-3-acetyloxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-4-(2,4-dimethoxyphenyl)-8-(3,4-dimethoxyphenyl)-5-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-h]chromen-9-yl] acetate

PubChem CID: 163032893

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 217.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 84.0
Isotope Atom Count 0.0
Molecular Complexity 2080.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(2R,3S,4S,8R,9S)-3-acetyloxy-6-[(2R,3S,4S)-3-acetyloxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-4-(2,4-dimethoxyphenyl)-8-(3,4-dimethoxyphenyl)-5-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-h]chromen-9-yl] acetate
Prediction Hob 0.0
Xlogp 9.0
Molecular Formula C63H68O21
Prediction Swissadme 0.0
Inchi Key YQVJIPXYGWQUDR-DTDGUWCASA-N
Fcsp3 0.3809523809523809
Logs -1.47
Rotatable Bond Count 23.0
Logd -1.328
Compound Name [(2R,3S,4S,8R,9S)-3-acetyloxy-6-[(2R,3S,4S)-3-acetyloxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-4-(2,4-dimethoxyphenyl)-8-(3,4-dimethoxyphenyl)-5-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-h]chromen-9-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 1160.43
Formal Charge 0.0
Monoisotopic Mass 1160.43
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1161.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -11.483482057142854
Inchi InChI=1S/C63H68O21/c1-30(64)79-49-29-40-57(83-54(49)33-16-21-41(69-6)44(22-33)71-8)53(51-39-20-18-37(68-5)28-43(39)82-55(62(51)80-31(2)65)34-23-45(72-9)59(76-13)46(24-34)73-10)61(78-15)52-50(38-19-17-36(67-4)27-42(38)70-7)63(81-32(3)66)56(84-58(40)52)35-25-47(74-11)60(77-14)48(26-35)75-12/h16-28,49-51,54-56,62-63H,29H2,1-15H3/t49-,50-,51-,54+,55+,56+,62-,63-/m0/s1
Smiles CC(=O)O[C@H]1CC2=C(C(=C(C3=C2O[C@@H]([C@H]([C@H]3C4=C(C=C(C=C4)OC)OC)OC(=O)C)C5=CC(=C(C(=C5)OC)OC)OC)OC)[C@H]6[C@@H]([C@H](OC7=C6C=CC(=C7)OC)C8=CC(=C(C(=C8)OC)OC)OC)OC(=O)C)O[C@@H]1C9=CC(=C(C=C9)OC)OC
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cyperus Papyrus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dimorphotheca Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fagus Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ichthyothere Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Lachnophyllum Gossypinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Mitragyna Inermis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Neorautanenia Ficifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Othonna Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Perriera Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Pseudofumaria Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sabal Blackburniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Scrophularia Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Solanum Sublobatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Strychnos Erichsonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home