Amurenoside A
PubChem CID: 10653411
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| Compound Synonyms | Amurenoside A, [(2R,3R,4R,5S,6S)-2-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, ((2R,3R,4R,5S,6S)-2-(((2R,3R,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-3,4-dihydroxy-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methoxy)-3,5-dihydroxy-6-methyloxan-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 297137-13-4, Quercetin 3-O-alpha-L-(3-feruloylrhamnopyranosyl)(1-->6)-(alpha-L-rhamnopyra nosyl(1-->2))-beta-D-galactopyranoside |
|---|---|
| Topological Polar Surface Area | 360.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4R,5S,6S)-2-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C43H48O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJIKFVGKCRVQNL-WQKFSZIYSA-N |
| Fcsp3 | 0.4418604651162791 |
| Logs | -3.904 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.379 |
| Compound Name | Amurenoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 932.259 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 932.259 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 932.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.57753746666667 |
| Inchi | InChI=1S/C43H48O23/c1-15-29(50)33(54)35(56)42(61-15)66-40-34(55)31(52)26(14-59-41-36(57)38(30(51)16(2)60-41)64-27(49)9-5-17-4-7-21(46)24(10-17)58-3)63-43(40)65-39-32(53)28-23(48)12-19(44)13-25(28)62-37(39)18-6-8-20(45)22(47)11-18/h4-13,15-16,26,29-31,33-36,38,40-48,50-52,54-57H,14H2,1-3H3/b9-5+/t15-,16-,26+,29-,30-,31-,33+,34-,35+,36+,38+,40+,41+,42-,43-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cathormion Altissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centaurea Solstitialis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chara Ceratophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cosmos Diversifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cryptocarya Oblata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Curcuma Caesia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Erythrina Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Erythrophleum Couminga (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Eucalyptus Australiana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Inga Velutina (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lagochilus Leiacanthus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Ocimum Pilosum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Onobrychis Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Phelline Lucida (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Piptostigma Fugax (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Rhododendron Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Rhododendron Ungerni (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Solenopsis Punctaticeps (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Trichodesma Incanum (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Urochloa Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Xanthorrhoea Resinosa (Plant) Rel Props:Source_db:cmaup_ingredients