Plantagineoside C
PubChem CID: 71455005
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| Compound Synonyms | plantagineoside C, CHEMBL2159607, (2R,3R,4S,5S,6R)-2-((2S,4R,6S)-2-(3,4-dihydroxyphenyl)-6-(2-(3,4-dihydroxyphenyl)ethyl)oxan-4-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[(2S,4R,6S)-2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, BDBM50394344 |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q03181, P37231, Q07869 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S,4R,6S)-2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT106 |
| Xlogp | 0.8 |
| Molecular Formula | C25H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNGLPVKCHBEQMT-AHVKKWOPSA-N |
| Fcsp3 | 0.52 |
| Logs | -2.288 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.726 |
| Compound Name | Plantagineoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3066906666666673 |
| Inchi | InChI=1S/C25H32O11/c26-11-21-22(31)23(32)24(33)25(36-21)35-15-9-14(4-1-12-2-5-16(27)18(29)7-12)34-20(10-15)13-3-6-17(28)19(30)8-13/h2-3,5-8,14-15,20-33H,1,4,9-11H2/t14-,15+,20-,21+,22+,23-,24+,25+/m0/s1 |
| Smiles | C1[C@H](C[C@H](O[C@H]1CCC2=CC(=C(C=C2)O)O)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| 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