2-[4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one
PubChem CID: 163024226
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C22H22O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNCGNVIFRRKVAT-FDFHNCONSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.461 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.263 |
| Compound Name | 2-[4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.834671283870969 |
| Inchi | InChI=1S/C22H22O9/c1-27-14-7-17(28-2)19-15(24)9-16(31-18(19)8-14)12-3-5-13(6-4-12)30-21-20(25)22(26,10-23)11-29-21/h3-9,20-21,23,25-26H,10-11H2,1-2H3/t20-,21-,22+/m0/s1 |
| Smiles | COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@](CO4)(CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients