Macrostemonoside A
PubChem CID: 197480
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| Compound Synonyms | 143049-26-7, Macrostemonoside A, (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]o, beta-D-Galactopyranoside, (3-beta,5alpha,25R)-spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-, Tigogenin-3-O-beta-D-glucopyranosyl(1-2)(beta-D-glucopyranosyl(1-3))-beta-D-glucopyranosyl(1-4)-beta-D-galactopyranoside |
|---|---|
| Topological Polar Surface Area | 366.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C51H84O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWWCJQFYNBGCAX-UOUUDHCBSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.892 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.058 |
| Compound Name | Macrostemonoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1064.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1064.54 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1065.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.573402000000007 |
| Inchi | InChI=1S/C51H84O23/c1-20-7-12-50(66-19-20)21(2)32-27(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)51(74-47-42(65)39(62)35(58)30(17-54)69-47)44(71-46-41(64)38(61)34(57)29(16-53)68-46)43(36(59)31(18-55)73-51)70-45-40(63)37(60)33(56)28(15-52)67-45/h20-47,52-65H,5-19H2,1-4H3/t20-,21+,22?,23?,24?,25?,26?,27+,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43+,44-,45+,46+,47+,48+,49+,50?,51+/m1/s1 |
| Smiles | C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)[C@@]7([C@@H]([C@H]([C@H]([C@@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients