Ligurobustoside I
PubChem CID: 10394166
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| Compound Synonyms | ligurobustoside I, ((2R,3R,4R,5R,6R)-5-hydroxy-6-((2E,5Z)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy)-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, [(2R,3R,4R,5R,6R)-5-hydroxy-6-[(2E,5Z)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL449171, 185382-42-7 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 989.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3R,4R,5R,6R)-5-hydroxy-6-[(2E,5Z)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C31H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKDNBBFTJMGDQU-NNPCUNOLSA-N |
| Fcsp3 | 0.5806451612903226 |
| Logs | -3.282 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.468 |
| Compound Name | Ligurobustoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 624.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.1953250909090936 |
| Inchi | InChI=1S/C31H44O13/c1-17(6-5-14-31(3,4)39)13-15-40-29-26(38)28(44-30-25(37)24(36)23(35)18(2)41-30)27(21(16-32)42-29)43-22(34)12-9-19-7-10-20(33)11-8-19/h5,7-14,18,21,23-30,32-33,35-39H,6,15-16H2,1-4H3/b12-9+,14-5-,17-13+/t18-,21+,23-,24+,25+,26+,27+,28+,29+,30-/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)CO)OC/C=C(\C)/C/C=C\C(C)(C)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colchicum Robustum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ligustrum Nepalense (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ligustrum Obtusifolium (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ligustrum Perrottetii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ligustrum Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ligustrum Sinense (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Ligustrum Vulgare (Plant) Rel Props:Reference: