[(2R,3S)-6-[(2R,3S,4S)-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: 162915519
Connections displayed (default: 10).
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| 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]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C42H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNQCXLXUSLNIPI-KBEQUYCDSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.48 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.519 |
| Compound Name | [(2R,3S)-6-[(2R,3S,4S)-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 | 774.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 774.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 774.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.8329020571428565 |
| Inchi | InChI=1S/C42H46O14/c1-21(43)53-35-19-27-30(55-38(35)23-11-14-28(46-4)31(15-23)47-5)20-32(48-6)37(40(27)51-9)36-26-13-12-25(45-3)18-29(26)56-39(42(36)54-22(2)44)24-16-33(49-7)41(52-10)34(17-24)50-8/h11-18,20,35-36,38-39,42H,19H2,1-10H3/t35-,36-,38+,39+,42-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC2=C(C(=C(C=C2O[C@@H]1C3=CC(=C(C=C3)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