Galactosylmartynoside
PubChem CID: 10795509
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| Compound Synonyms | galactosylmartynoside, ((2R,3R,4R,5R,6R)-4-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-2-(hydroxymethyl)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL505103 |
|---|---|
| Topological Polar Surface Area | 302.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C37H50O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWMDKROTOPAYII-PJZDBMGCSA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -2.544 |
| Rotatable Bond Count | 16.0 |
| Logd | -0.32 |
| Compound Name | Galactosylmartynoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.29 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 814.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.077968873684215 |
| Inchi | InChI=1S/C37H50O20/c1-16-26(43)29(46)34(57-36-30(47)28(45)27(44)23(14-38)53-36)37(52-16)56-33-31(48)35(51-11-10-18-5-8-21(49-2)20(41)12-18)54-24(15-39)32(33)55-25(42)9-6-17-4-7-19(40)22(13-17)50-3/h4-9,12-13,16,23-24,26-41,43-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all