(2S,3R,4S,5S,6R)-2-[[(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-3-methoxy-7-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162962709
Connections displayed (default: 10).
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| Topological Polar Surface Area | 237.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-3-methoxy-7-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C31H42O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLGXAHIGTMHRGA-SKXWPKFWSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -2.196 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.244 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-3-methoxy-7-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.252 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.625547878260872 |
| Inchi | InChI=1S/C31H42O15/c1-41-20-6-13(3-4-18(20)34)24-16-8-22(45-31-29(40)27(38)26(37)23(10-33)46-31)21(42-2)7-14(16)5-15(9-32)17(24)11-43-30-28(39)25(36)19(35)12-44-30/h3-4,6-8,15,17,19,23-40H,5,9-12H2,1-2H3/t15-,17-,19+,23+,24-,25-,26+,27-,28+,29+,30+,31+/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)OC)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 Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Serbicus (Plant) Rel Props:Source_db:cmaup_ingredients