Genipin 1-gentiobioside
PubChem CID: 3082301
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| Compound Synonyms | Genipin 1-gentiobioside, 29307-60-6, genipin gentiobioside, genipin-1-b-D-gentiobioside, Genipin 1-o-beta-D-gentiobioside, Genipin 1-beta-gentiobioside, Genipin 1-, A-D-gentiobioside, Genipin-1-O-gentiobioside, methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, 0NI5399RDZ, CHEBI:80829, GBGB, Genipin 1-beta-D-gentiobioside, UNII-0NI5399RDZ, Genipin-gentiobioside, Genipin 1--D-gentiobioside, CHEMBL504969, DTXSID50183554, GENIPIN 1-O-GENTIOBIOSIDE, HY-N2094, MFCD12031626, s3270, AKOS032946013, FG73930, GENIPIN 1-.BETA.-GENTIOBIOSIDE, NCGC00347524-02, AC-34358, DA-63734, GENIPIN 1-.BETA.-D-GENTIOBIOSIDE, MS-30068, GENIPIN 1-O-.BETA.-D-GENTIOBIOSIDE, CS-0018599, C16965, F17696, Q27149871, Genipin 1-gentiobioside, Genipin 1--gentiobioside, Genipin gentiobioside, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-((6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-1,4A,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-, METHYL ESTER, (1S,4AS,7AS)-, Cyclopenta(c)pyran-4-carboxylic acid, 1-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1R-(1alpha,4aalpha,7aalpha))-, Methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCC4CCCC43)C2)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCC=CC[C@H][C@@H]5[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3OCCC4CCCC43)O2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H34O15 |
| Scaffold Graph Node Bond Level | C1=CC2C(C=COC2OC2CCCC(COC3CCCCO3)O2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYZYXYLPBWLLGI-AUOPOVQUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.782608695652174 |
| Logs | -0.944 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.669 |
| Synonyms | genipin-1-β-d-gentiobioside, genipin-1β-d-gentiobioside |
| Esol Class | Highly soluble |
| Functional Groups | CC=C(C)C, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, CO[C@@H](C)OC |
| Compound Name | Genipin 1-gentiobioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 550.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | 0.1695379999999982 |
| Inchi | InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
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