Scorzocreticoside I
PubChem CID: 10874014
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Scorzocreticoside I, (3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQQWKLDNRLSJJV-WGZQPKKOSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.241 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.912 |
| Compound Name | Scorzocreticoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0654288000000003 |
| Inchi | InChI=1S/C22H24O10/c1-29-13-4-2-10(3-5-13)14-7-11-6-12(24)8-15(17(11)21(28)30-14)31-22-20(27)19(26)18(25)16(9-23)32-22/h2-6,8,14,16,18-20,22-27H,7,9H2,1H3/t14-,16+,18+,19-,20+,22+/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2CC3=C(C(=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tragopogon Porrifolius (Plant) Rel Props:Source_db:cmaup_ingredients