Isospinosin
PubChem CID: 11801844
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| Compound Synonyms | Isospinosin, 89701-83-7, 8-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one, 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one, AKOS040734132, FS-8426, C17837, 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C28H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSAFLFYGYGKUKQ-QGTQAJIUSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -3.555 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.179 |
| Compound Name | Isospinosin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2608526372093056 |
| Inchi | InChI=1S/C28H32O15/c1-39-15-7-13(33)18-12(32)6-14(10-2-4-11(31)5-3-10)40-25(18)19(15)26-27(23(37)21(35)16(8-29)41-26)43-28-24(38)22(36)20(34)17(9-30)42-28/h2-7,16-17,20-24,26-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,22+,23+,24-,26+,27-,28+/m1/s1 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients