(2S,3S,4S,5R,6S)-6-[6,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 51034837
Connections displayed (default: 10).
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| Topological Polar Surface Area | 213.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[6,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C22H20O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWWLMXDERFHTHA-DPOSBGKNSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.862 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.169 |
| Compound Name | (2S,3S,4S,5R,6S)-6-[6,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 492.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5104975142857144 |
| Inchi | InChI=1S/C22H20O13/c1-32-17-11-9(24)6-10(7-2-4-8(23)5-3-7)33-18(11)19(15(28)14(17)27)34-22-16(29)12(25)13(26)20(35-22)21(30)31/h2-6,12-13,16,20,22-23,25-29H,1H3,(H,30,31)/t12-,13-,16+,20-,22+/m0/s1 |
| Smiles | COC1=C(C(=C(C2=C1C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients