[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
PubChem CID: 11784767
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C23H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJLRZDBKWWVFKU-LDBVRRDLSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -3.752 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.306 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 474.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0187268941176484 |
| Inchi | InChI=1S/C23H22O11/c24-13-4-1-11(2-5-13)7-19(27)31-10-17-20(28)21(29)22(30)23(34-17)33-16-9-15-12(8-14(16)25)3-6-18(26)32-15/h1-6,8-9,17,20-25,28-30H,7,10H2/t17-,20-,21+,22-,23-/m1/s1 |
| Smiles | C1=CC(=CC=C1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C=CC(=O)OC4=C3)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Scaberula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Biglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Polemonium Caeruleum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Ledermannii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Source_db:cmaup_ingredients