Plantagineoside B
PubChem CID: 71449654
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| Compound Synonyms | plantagineoside B, CHEMBL2159606, (2S,3R,4S,5S,6R)-2-(2-hydroxy-4-((5S)-5-hydroxy-7-(3-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)heptyl)phenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[2-hydroxy-4-[(5S)-5-hydroxy-7-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]heptyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, BDBM50394345 |
|---|---|
| Topological Polar Surface Area | 259.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P37231, Q03181, Q07869 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-hydroxy-4-[(5S)-5-hydroxy-7-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]heptyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT106, NPT99 |
| Xlogp | 0.1 |
| Molecular Formula | C31H44O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPTLRCCVBQZPIL-BTNSERKDSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -3.71 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.035 |
| Compound Name | Plantagineoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 656.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.243447078260874 |
| Inchi | InChI=1S/C31H44O15/c32-13-22-24(37)26(39)28(41)30(45-22)43-20-9-6-15(11-18(20)35)3-1-2-4-17(34)8-5-16-7-10-21(19(36)12-16)44-31-29(42)27(40)25(38)23(14-33)46-31/h6-7,9-12,17,22-42H,1-5,8,13-14H2/t17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+/m0/s1 |
| Smiles | C1=CC(=C(C=C1CCCC[C@@H](CCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tacca Plantaginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all