Desrhamnosylverbascosaponin
PubChem CID: 102445401
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| Compound Synonyms | Desrhamnosylverbascosaponin, E8W7XS4JWX, UNII-E8W7XS4JWX, 186000-04-4, (3beta,4alpha)-13,28-Epoxy-23-hydroxyolean-11-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->3))-6-deoxy-beta-D-galactopyranoside, beta-D-Galactopyranoside, (3beta,4alpha)-13,28-epoxy-23-hydroxyolean-11-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->3))-6-deoxy-, (2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-5-HYDROXY-2-(((1S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(HYDROXYMETHYL)-4,5,9,13,20,20-HEXAMETHYL-24-OXAHEXACYCLO(15.5.2.01,18.04,17.05,14.08,13)TETRACOS-15-EN-10-YL)OXY)-6-METHYL-3-((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXYOXAN-4-YL)OXY-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL, (3.BETA.,4.ALPHA.)-13,28-EPOXY-23-HYDROXYOLEAN-11-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-6-DEOXY-.BETA.-D-GALACTOPYRANOSIDE, .BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,4.ALPHA.)-13,28-EPOXY-23-HYDROXYOLEAN-11-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-6-DEOXY-, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C48H78O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIJQICBKLQJFPY-CSBHDFSNSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -4.199 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.334 |
| Compound Name | Desrhamnosylverbascosaponin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 926.524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 926.524 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 927.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.191237000000005 |
| Inchi | InChI=1S/C48H78O17/c1-23-30(52)37(64-39-35(57)33(55)31(53)24(19-49)61-39)38(65-40-36(58)34(56)32(54)25(20-50)62-40)41(60-23)63-29-10-11-43(4)26(44(29,5)21-51)8-12-45(6)27(43)9-13-48-28-18-42(2,3)14-16-47(28,22-59-48)17-15-46(45,48)7/h9,13,23-41,49-58H,8,10-12,14-22H2,1-7H3/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41+,43+,44+,45-,46+,47-,48+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(CC[C@@]7([C@H]5CC(CC7)(C)C)CO6)C)C)C)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 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Reflexum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Markhamia Stipulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mollugo Spergula (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Myrsine Capitellata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nicotiana Affinis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Osteospermum Fruticosum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Sandersonii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sideritis Soluta (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sideritis Trojana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Stenoloba (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Vinca Minor (Plant) Rel Props:Source_db:cmaup_ingredients