Velutinoside Iv
PubChem CID: 44429865
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| Compound Synonyms | velutinoside IV, ((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-(4-hydroxy-3-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,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL234135 |
|---|---|
| Topological Polar Surface Area | 282.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| 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-(4-hydroxy-3-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 | C36H48O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAOCXZJHLNLFPJ-TYWVLQCLSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -2.759 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.167 |
| Compound Name | Velutinoside Iv |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.279 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 784.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.007572745454551 |
| Inchi | InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-20(39)23(13-18)48-3)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)22(12-17)47-2/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21+,24+,26-,27+,28+,29-,30+,31+,32+,33+,34-,35+,36-/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)O)OC)O)O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O)O)O |
| Nring | 5.0 |
| 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: