Plantagineoside A
PubChem CID: 71453290
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| Compound Synonyms | plantagineoside A, CHEMBL2159605, 1,7-bis(3-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)heptan-3-one, 1,7-bis[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]heptan-3-one, BDBM50394346 |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 926.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | Q03181, P37231, Q07869 |
| Iupac Name | 1,7-bis[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]heptan-3-one |
| Prediction Hob | 0.0 |
| Target Id | NPT106, NPT866 |
| Xlogp | -0.4 |
| Molecular Formula | C31H42O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHSFPZHWAFXABZ-GNZBLXBPSA-N |
| Fcsp3 | 0.5806451612903226 |
| Logs | -2.634 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.322 |
| Compound Name | Plantagineoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.252 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9159478782608734 |
| Inchi | InChI=1S/C31H42O15/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/h6-7,9-12,22-33,35-42H,1-5,8,13-14H2/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCCCC(=O)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[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