[(2R,3S)-6-[(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: 163033638
Connections displayed (default: 10).
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S)-6-[(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 | 6.1 |
| Molecular Formula | C43H48O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AREZJEIKPHZPCV-PWRWTEFMSA-N |
| Fcsp3 | 0.3953488372093023 |
| Logs | -4.503 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.416 |
| Compound Name | [(2R,3S)-6-[(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 | 804.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 804.299 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 804.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.923227296551724 |
| Inchi | InChI=1S/C43H48O15/c1-21(44)55-35-19-27-29(57-38(35)23-14-31(48-5)41(53-10)32(15-23)49-6)20-30(47-4)37(40(27)52-9)36-26-13-12-25(46-3)18-28(26)58-39(43(36)56-22(2)45)24-16-33(50-7)42(54-11)34(17-24)51-8/h12-18,20,35-36,38-39,43H,19H2,1-11H3/t35-,36-,38+,39+,43-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC2=C(C(=C(C=C2O[C@@H]1C3=CC(=C(C(=C3)OC)OC)OC)OC)[C@H]4[C@@H]([C@H](OC5=C4C=CC(=C5)OC)C6=CC(=C(C(=C6)OC)OC)OC)OC(=O)C)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