(3R)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
PubChem CID: 162894296
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C24H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTNBYGORCDLAFG-WBIGIPHCSA-N |
| Fcsp3 | 0.4583333333333333 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (3R)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.168 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 476.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9793400705882362 |
| Inchi | InChI=1S/C24H28O10/c1-31-14-5-2-12(3-6-14)4-7-15-8-13-9-16(10-17(26)19(13)23(30)32-15)33-24-22(29)21(28)20(27)18(11-25)34-24/h2-3,5-6,9-10,15,18,20-22,24-29H,4,7-8,11H2,1H3/t15-,18-,20+,21-,22-,24+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)CC[C@@H]2CC3=C(C(=CC(=C3)O[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)O)C(=O)O2 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients