(2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one
PubChem CID: 163022036
Connections displayed (default: 10).
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| Topological Polar Surface Area | 264.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C36H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAYDNOZSJGIPSH-BFVFCVPPSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.652 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.558 |
| Compound Name | (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 704.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 704.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.736284694117651 |
| Inchi | InChI=1S/C36H32O15/c37-14-25-29(43)33(47)34(48)35(51-25)28-30(44)27(20(40)10-3-15-1-6-17(38)7-2-15)31(45)36(32(28)46)49-19-8-4-16(5-9-19)23-13-22(42)26-21(41)11-18(39)12-24(26)50-23/h1-12,23,25,29,33-35,37-39,41,43-48H,13-14H2/b10-3+/t23-,25-,29-,33+,34-,35+/m0/s1 |
| Smiles | C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4=C(C(=C(C(=C4O)C(=O)/C=C/C5=CC=C(C=C5)O)O)[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aronia Arbutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clibadium Mexiae (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Discaria Serratifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Justicia Hayatai (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pteris Dactylina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pyrostegia Venusta (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Viscaria Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients