5-Hydroxy-6-Methoxy-2-Methylchromone-7-O-Rutinoside
PubChem CID: 44139362
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| Compound Synonyms | 2-methylchromone glycoside 1, CHEBI:66370, 5-Hydroxy-6-methoxy-2-methylchromone-7-O-rutinoside, 5-hydroxy-6-methoxy-2-methyl-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, 5-hydroxy-6-methoxy-2-methyl-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, 5-hydroxy-6-methoxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, CHEMBL564024, Q27134922 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-hydroxy-6-methoxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C23H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBMOEJYIIKODKJ-JVBHFNPYSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -1.927 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.559 |
| Compound Name | 5-Hydroxy-6-Methoxy-2-Methylchromone-7-O-Rutinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 530.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3516698000000018 |
| Inchi | InChI=1S/C23H30O14/c1-7-4-9(24)13-10(34-7)5-11(21(32-3)16(13)27)36-23-20(31)18(29)15(26)12(37-23)6-33-22-19(30)17(28)14(25)8(2)35-22/h4-5,8,12,14-15,17-20,22-23,25-31H,6H2,1-3H3/t8-,12+,14-,15+,17+,18-,19+,20+,22+,23+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C)O)OC)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Bigelovii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Crossosoma Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Echinopepon Bigelovii (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Helenium Bigelovii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Leptosyne Bigelovii (Plant) Rel Props:Reference: