Clethroidoside B
PubChem CID: 56601654
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| Compound Synonyms | Clethroidoside B, CHEBI:69602, DTXSID801100548, Q27137945, (3beta,16alpha,21beta,22alpha)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16,21,22-trihydroxyolean-12-en-28-yl acetate, 1335200-65-1, 3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-28-acetyl-3beta,16alpha,21beta,22alpha,28-pentahydroxyolean-12-ene, I+/--L-Arabinopyranoside, (3I(2),16I+/-,21I(2),22I+/-)-28-(acetyloxy)-16,21,22-trihydroxyolean-12-en-3-yl O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a4)]- |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4,5-trihydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C49H80O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJBKGNOXYGTIHU-FTWMTZRVSA-N |
| Fcsp3 | 0.9387755102040816 |
| Logs | -3.066 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.633 |
| Compound Name | Clethroidoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 988.524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 988.524 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 989.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.208985800000006 |
| Inchi | InChI=1S/C49H80O20/c1-21(52)64-20-49-23(15-44(2,3)39(61)40(49)62)22-9-10-28-46(6)13-12-30(45(4,5)27(46)11-14-47(28,7)48(22,8)16-29(49)53)68-43-38(69-42-37(60)35(58)32(55)25(18-51)66-42)33(56)26(19-63-43)67-41-36(59)34(57)31(54)24(17-50)65-41/h9,23-43,50-51,53-62H,10-20H2,1-8H3/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,46-,47+,48+,49-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]1CC([C@H]([C@@H]2O)O)(C)C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients