[(2R,3S)-6,8-bis[(2R,3S,4S)-3-acetyloxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID: 163000152
Connections displayed (default: 10).
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| Topological Polar Surface Area | 227.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3S)-6,8-bis[(2R,3S,4S)-3-acetyloxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C64H70O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCQUTZLKEGFGBU-KLMCXUGTSA-N |
| Fcsp3 | 0.390625 |
| Logs | -3.101 |
| Rotatable Bond Count | 24.0 |
| Logd | 3.506 |
| Compound Name | [(2R,3S)-6,8-bis[(2R,3S,4S)-3-acetyloxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1190.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1190.44 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1191.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.577367841860461 |
| Inchi | InChI=1S/C64H70O22/c1-30(65)81-49-29-40-57(76-12)52(50-38-19-17-36(68-4)27-41(38)84-55(63(50)82-31(2)66)34-23-45(72-8)60(78-14)46(24-34)73-9)62(80-16)53(58(40)86-54(49)33-21-43(70-6)59(77-13)44(22-33)71-7)51-39-20-18-37(69-5)28-42(39)85-56(64(51)83-32(3)67)35-25-47(74-10)61(79-15)48(26-35)75-11/h17-28,49-51,54-56,63-64H,29H2,1-16H3/t49-,50-,51-,54+,55+,56+,63-,64-/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)OC |
| Nring | 9.0 |
| 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