Astragaloside V
PubChem CID: 71448939
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| Compound Synonyms | Astragaloside V, (2S,3R,4S,5S,6R)-2-((2S,3R,4S,5R)-2-(((1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-((2R,5S)-2-methyl-5-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)oxolan-2-yl)-6-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)-4,5-dihydroxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, C17800 |
|---|---|
| Topological Polar Surface Area | 307.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C47H78O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZILQGNQYYOFEZ-CYMQOIIDSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.224 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.617 |
| Compound Name | Astragaloside V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 946.514 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 946.514 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 947.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.844256400000005 |
| Inchi | InChI=1S/C47H78O19/c1-41(2)26(63-40-35(28(53)22(52)18-60-40)64-38-33(58)31(56)29(54)23(16-48)61-38)9-11-47-19-46(47)13-12-43(5)37(21(51)15-44(43,6)25(46)14-20(50)36(41)47)45(7)10-8-27(65-45)42(3,4)66-39-34(59)32(57)30(55)24(17-49)62-39/h20-40,48-59H,8-19H2,1-7H3/t20-,21-,22+,23+,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,43+,44-,45+,46-,47+/m0/s1 |
| Smiles | C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all