2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 162936705
Connections displayed (default: 10).
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C23H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJJFDGNJOXCQPD-LTGKLFRMSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.59 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.181 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 508.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.97556728888889 |
| Inchi | InChI=1S/C23H24O13/c1-32-12-6-11-14(16(28)21(12)33-2)17(29)22(20(34-11)8-3-4-9(25)10(26)5-8)36-23-19(31)18(30)15(27)13(7-24)35-23/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3/t13-,15+,18+,19-,23+/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Amara (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Hybr (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drosera Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ibervillea Sonorae (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senecio Tricephalus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Veronicastrum Virginicum (Plant) Rel Props:Source_db:cmaup_ingredients