Lobetyolinin
PubChem CID: 5459227
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lobetyolinin, 142451-48-7, NSC654102, 2-[[6-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, DTXSID00420067, DTXCID20370914, NSC-654102, DA-54983, E80188, 2-Hydroxy-1-(5-hydroxy-1-pentenyl)-7-nonene-3,5-diynyl 6-O-hexopyranosylhexopyranoside, 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(E)-2-hydroxy-1-[(E)-5-hydroxypent-1-enyl]non-7-en-3,5-diynoxy]tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Deep Smiles | OCCC/C=C/CCC#CC#C/C=C/C)))))))O))OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)OC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[6-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H38O13 |
| Scaffold Graph Node Bond Level | C1CCC(COC2CCCCO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDLSOFWVVAOUJI-FWTOVJONSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6923076923076923 |
| Logs | -1.31 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.257 |
| Synonyms | lobetyolinin |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, CC#CC#C/C=C/C, CO, COC(C)OC |
| Compound Name | Lobetyolinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 558.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -0.876177400000002 |
| Inchi | InChI=1S/C26H38O13/c1-2-3-4-5-7-10-15(29)16(11-8-6-9-12-27)37-26-24(35)22(33)20(31)18(39-26)14-36-25-23(34)21(32)19(30)17(13-28)38-25/h2-3,8,11,15-35H,6,9,12-14H2,1H3/b3-2+,11-8+ |
| Smiles | C/C=C/C#CC#CC(C(/C=C/CCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Reference:ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Pratia Nummularia (Plant) Rel Props:Source_db:cmaup_ingredients