[(2R,3S)-6,8-bis[(2R,3S,4R)-3-acetyloxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID: 162920095
Connections displayed (default: 10).
Loading graph...
| 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)-6,8-bis[(2R,3S,4R)-3-acetyloxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C63H68O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVLYVIMHFSYGDR-QFWWUXMPSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.53 |
| Rotatable Bond Count | 23.0 |
| Logd | 0.994 |
| Compound Name | [(2R,3S)-6,8-bis[(2R,3S,4R)-3-acetyloxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-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(75-12)52(50-38-19-17-36(67-4)27-42(38)82-55(62(50)80-31(2)65)34-23-45(71-8)59(76-13)46(24-34)72-9)61(78-15)53(58(40)84-54(49)33-16-21-41(69-6)44(22-33)70-7)51-39-20-18-37(68-5)28-43(39)83-56(63(51)81-32(3)66)35-25-47(73-10)60(77-14)48(26-35)74-11/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(C(=C2OC)[C@@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)OC)C5=CC(=C(C(=C5)OC)OC)OC)OC(=O)C)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 | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cyperus Papyrus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dimorphotheca Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Fagus Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ichthyothere Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lachnophyllum Gossypinum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mitragyna Inermis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Neorautanenia Ficifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Othonna Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Perriera Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Pseudofumaria Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sabal Blackburniana (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Scrophularia Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Solanum Sublobatum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Strychnos Erichsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients