(2R,2'R,3S,3'S,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-[4,8'-bichroman]-3,3'-diyl bis(3,4,5-trihydroxybenzoate)
PubChem CID: 12795892
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| Compound Synonyms | (2R,2'R,3S,3'S,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-[4,8'-bichroman]-3,3'-diyl bis(3,4,5-trihydroxybenzoate), 134054-57-2, CHEMBL2414345 |
|---|---|
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Is Pains | True |
| Molecular Formula | C44H34O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTLUHRSHFRODPS-VLNKRCLNSA-N |
| Fcsp3 | 0.1363636363636363 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (2R,2'R,3S,3'S,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-[4,8'-bichroman]-3,3'-diyl bis(3,4,5-trihydroxybenzoate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 882.164 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 882.164 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 882.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.096213200000005 |
| Inchi | InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39+,40+,42-/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atylosia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euryops Algoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Gomortega Keule (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Iris Ensata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Litsea Pungens (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Petasites Georgicus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phoenix Loureiroi (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Picea Mariana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Quercus Robur (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Salvia Parryi (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Thalictrum Longistylum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Turpinia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Viburnum Urceolatum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Viguiera Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Xyris Pterygoblephara (Plant) Rel Props:Source_db:cmaup_ingredients