Atractyloside D
PubChem CID: 71448954
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| Compound Synonyms | Atractyloside D, (2R,3R,4S,5S,6R)-2-[[(2S,4aS,6R,8aS)-8a-methyl-4-methylidene-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-(((2S,4aS,6R,8aS)-8a-methyl-4-methylidene-6-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, CHEBI:176953, C17861 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2S,4aS,6R,8aS)-8a-methyl-4-methylidene-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C27H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPFPPGMSXLZFBF-YJLZBCFHSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -2.149 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.541 |
| Compound Name | Atractyloside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3687486000000018 |
| Inchi | InChI=1S/C27H46O12/c1-12-7-14(36-24-22(34)20(32)18(30)16(10-28)37-24)9-27(4)6-5-13(8-15(12)27)26(2,3)39-25-23(35)21(33)19(31)17(11-29)38-25/h13-25,28-35H,1,5-11H2,2-4H3/t13-,14+,15+,16-,17-,18-,19-,20+,21+,22-,23-,24-,25+,27+/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C[C@H]1C(=C)C[C@@H](C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients