7-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one
PubChem CID: 162903601
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 7-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C21H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCERMUGUBKSKBM-SMAICBMQSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.631 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.785 |
| Compound Name | 7-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 486.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.2552882588235304 |
| Inchi | InChI=1S/C21H26O13/c1-29-11-4-9-2-3-14(23)32-10(9)5-12(11)33-19-17(26)16(25)15(24)13(34-19)6-30-20-18(27)21(28,7-22)8-31-20/h2-5,13,15-20,22,24-28H,6-8H2,1H3/t13-,15-,16+,17-,18-,19+,20+,21+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Kawakamii (Plant) Rel Props:Source_db:cmaup_ingredients