Parissaponin Pb
PubChem CID: 44575744
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| Compound Synonyms | parissaponin Pb, CHEMBL503722 |
|---|---|
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R)-3,5-dihydroxy-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C56H90O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRZMOBLWGKKJEB-ABLYCYBBSA-N |
| Fcsp3 | 0.9642857142857144 |
| Logs | -3.456 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.04 |
| Compound Name | Parissaponin Pb |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1146.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1146.58 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1147.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.414634400000007 |
| Inchi | InChI=1S/C56H90O24/c1-21-10-15-56(70-19-21)22(2)34-32(80-56)17-30-28-9-8-26-16-27(11-13-54(26,6)29(28)12-14-55(30,34)7)74-53-48(79-51-41(65)38(62)36(60)24(4)72-51)43(67)47(33(18-57)75-53)78-49-44(68)46(31(58)20-69-49)77-52-42(66)39(63)45(25(5)73-52)76-50-40(64)37(61)35(59)23(3)71-50/h8,21-25,27-53,57-68H,9-20H2,1-7H3/t21-,22+,23+,24+,25+,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+,52+,53-,54+,55+,56-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@H]([C@@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1 |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Zanlanscianense (Plant) Rel Props:Source_db:cmaup_ingredients