Velutinoside Iii
PubChem CID: 44429869
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| Compound Synonyms | velutinoside III, ((2R,3R,4R,5R,6R)-4-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)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,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL231869 |
|---|---|
| Topological Polar Surface Area | 361.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Uniprot Id | O42713 |
| Iupac Name | [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C42H58O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHUJWIFTKLKKSE-ORAGUUTESA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -2.471 |
| Rotatable Bond Count | 18.0 |
| Logd | -0.541 |
| Compound Name | Velutinoside Iii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 946.332 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 946.332 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 946.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7862378545454596 |
| Inchi | InChI=1S/C42H58O24/c1-17-28(48)32(52)38(66-40-33(53)29(49)22(46)15-59-40)42(61-17)65-37-35(55)41(58-11-10-19-5-8-23(56-2)21(45)12-19)63-26(16-60-39-34(54)31(51)30(50)25(14-43)62-39)36(37)64-27(47)9-6-18-4-7-20(44)24(13-18)57-3/h4-9,12-13,17,22,25-26,28-46,48-55H,10-11,14-16H2,1-3H3/b9-6+/t17-,22+,25+,26+,28-,29+,30+,31-,32+,33-,34+,35+,36+,37+,38+,39+,40-,41+,42-/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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O[C@H]6[C@H]([C@@H]([C@@H](CO6)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Velutinum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Marrubium Alysson (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Marrubium Anisodon (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Marrubium Cylleneum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Marrubium Globosum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Marrubium Parviflorum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Marrubium Peregrinum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Marrubium Supinum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Marrubium Velutinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Reference: