5,6-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-3-methylchromen-4-one
PubChem CID: 52949203
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| Compound Synonyms | CHEMBL1271926 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5,6-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-3-methylchromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C23H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHQWITULPYNYAY-QURKFZFESA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.635 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.118 |
| Compound Name | 5,6-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-3-methylchromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 492.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2793703142857153 |
| Inchi | InChI=1S/C23H24O12/c1-8-16(26)15-12(6-13(32-2)17(27)19(15)29)33-22(8)9-3-4-10(25)11(5-9)34-23-21(31)20(30)18(28)14(7-24)35-23/h3-6,14,18,20-21,23-25,27-31H,7H2,1-2H3/t14-,18-,20+,21-,23-/m1/s1 |
| Smiles | CC1=C(OC2=CC(=C(C(=C2C1=O)O)O)OC)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all