8-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-2,3-dihydrochromen-4-one
PubChem CID: 11972327
Connections displayed (default: 10).
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| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 8-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C28H34O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZNSVGNKPYNUSU-YKKKUJLLSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -3.18 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.039 |
| Compound Name | 8-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6740146279069785 |
| Inchi | InChI=1S/C28H34O15/c1-38-22-17(21-16(19(34)24(22)39-2)13(32)7-14(41-21)11-3-5-12(31)6-4-11)23-25(20(35)18(33)15(8-29)42-23)43-27-26(36)28(37,9-30)10-40-27/h3-6,14-15,18,20,23,25-27,29-31,33-37H,7-10H2,1-2H3/t14?,15-,18-,20+,23+,25-,26+,27+,28?/m1/s1 |
| Smiles | COC1=C(C(=C2C(=O)CC(OC2=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H](C(CO4)(CO)O)O)C5=CC=C(C=C5)O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients