(2S)-2-(3,5-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 163014749
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-(3,5-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C21H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUGVPRQGQKRYOM-LBNJVWSVSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.118 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.226 |
| Compound Name | (2S)-2-(3,5-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 466.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.66113990909091 |
| Inchi | InChI=1S/C21H22O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-8(23)3-9(24)2-7/h1-3,5,11,14,17,19-24,26-30H,4,6H2/t11-,14+,17+,19-,20+,21+/m0/s1 |
| Smiles | C1[C@H](OC2=CC(=C(C(=C2C1=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=CC(=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dimocarpus Fumatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients