Linariifolioside
PubChem CID: 5492485
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| Compound Synonyms | Linariifolioside, 135546-08-6, [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate, DTXSID60159462, ((2R,3S,4S,5R,6S)-6-(((2S,3R,4S,5S,6R)-2-((2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl acetate, 4H-1-Benzopyran-4-one, 7-((2-O-(6-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-, 4H-1-Benzopyran-4-one,7-[[2-O-(6-O-acetyl-b-D-glucopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-, DTXCID2081953, AKOS040752582 |
|---|---|
| Topological Polar Surface Area | 272.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C29H32O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDLRUUXTNVUGJL-DVFSQAIQSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -3.722 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.144 |
| Compound Name | Linariifolioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.164 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 652.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3837509043478304 |
| Inchi | InChI=1S/C29H32O17/c1-10(31)41-9-20-23(37)24(38)26(40)28(45-20)46-27-25(39)22(36)19(8-30)44-29(27)42-12-5-15(34)21-16(35)7-17(43-18(21)6-12)11-2-3-13(32)14(33)4-11/h2-7,19-20,22-30,32-34,36-40H,8-9H2,1H3/t19-,20-,22-,23-,24+,25+,26-,27-,28+,29-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angylocalyx Braunii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Archidendron Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Brachychiton Populneum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chrysocoma Peduncularis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cucumis Myriocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Sieboldiana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Narthecium Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Passiflora Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Phebalium Ambiens (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Stachyurus Himalaicus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Tripterygium Regelii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Veronica Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Vismia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Wedelia Scaberrima (Plant) Rel Props:Source_db:cmaup_ingredients