5-hydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 162954492
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C23H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFTOZYXPHGOMKE-LDBVRRDLSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.206 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.389 |
| Compound Name | 5-hydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 490.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0211711142857154 |
| Inchi | InChI=1S/C23H22O12/c1-30-13-5-15-14(32-8-33-15)4-10(13)11-7-31-16-3-9(2-12(25)18(16)19(11)26)34-23-22(29)21(28)20(27)17(6-24)35-23/h2-5,7,17,20-25,27-29H,6,8H2,1H3/t17-,20-,21+,22-,23-/m1/s1 |
| Smiles | COC1=CC2=C(C=C1C3=COC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OCO2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Papillosa (Plant) Rel Props:Source_db:cmaup_ingredients