Ciliatoside B
PubChem CID: 10557698
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| Compound Synonyms | CILIATOSIDE B, 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3-[(2S,3R,4S,5S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one, 9-(1,3-benzodioxol-5-yl)-4-((2S,3R,4R)-3-((2S,3R,4S,5S)-4-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-3,5-dihydroxyoxan-2-yl)oxy-4-hydroxy-4-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxolan-2-yl)oxy-6,7-dimethoxy-3H-benzo(f)(2)benzofuran-1-one, CHEMBL445172, SCHEMBL24578941, 303085-28-1, 4-O-beta-apiofuranosyl-(1'''''-3''')-alpha-arabinopyranosyl-(1'''-2'')-beta-xylopyranosyl-(1''''-5'')-beta-apiofuranosyldiphyllin |
|---|---|
| Topological Polar Surface Area | 319.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Uniprot Id | n.a. |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3-[(2S,3R,4S,5S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C41H48O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXAISWUHCSJJHM-FEXIVYOSSA-N |
| Fcsp3 | 0.5853658536585366 |
| Logs | -5.368 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.141 |
| Compound Name | Ciliatoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 908.259 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 908.259 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 908.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.138434400000004 |
| Inchi | InChI=1S/C41H48O23/c1-52-23-6-17-18(7-24(23)53-2)31(19-8-54-35(49)27(19)26(17)16-3-4-22-25(5-16)61-15-60-22)62-39-34(41(51,14-59-39)13-57-36-29(46)28(45)20(43)9-55-36)64-37-30(47)32(21(44)10-56-37)63-38-33(48)40(50,11-42)12-58-38/h3-7,20-21,28-30,32-34,36-39,42-48,50-51H,8-15H2,1-2H3/t20-,21+,28+,29-,30-,32+,33+,34+,36+,37+,38+,39+,40-,41-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@](CO7)(CO)O)O)O)COC3=O)C8=CC9=C(C=C8)OCO9)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all