3,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-methoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 162977729
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 | 3,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-methoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C23H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPYDMMDCBFHYAI-OHYRQSQFSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -2.741 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.106 |
| Compound Name | 3,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-methoxy-7-[(2R,3R,4S,5S,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 | -2.6290672888888897 |
| Inchi | InChI=1S/C23H24O13/c1-32-10-4-3-8(5-9(10)25)21-19(30)17(28)14-11(33-2)6-12(16(27)22(14)36-21)34-23-20(31)18(29)15(26)13(7-24)35-23/h3-6,13,15,18,20,23-27,29-31H,7H2,1-2H3/t13-,15-,18+,20-,23+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Acanthopodium (Plant) Rel Props:Source_db:cmaup_ingredients