Acetylbarlerin
PubChem CID: 6453480
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| Compound Synonyms | Acetylbarlerin, 57420-45-8, DTXSID20206007, Cyclopenta(c)pyran-4-carboxylic acid, 5,7-bis(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-, methyl (1R,4aR,5S,7S,7aR)-5,7-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate, methyl (1R,4aR,5S,7S,7aR)-5,7-diacetyloxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylate, Methyl (1S,4as,5R,7S,7as)-5,7-bis(acetyloxy)-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid, Methyl (1S,4as,5R,7S,7as)-5,7-bis(acetyloxy)-7-methyl-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid, DTXCID80128498 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]OC=C[C@H][C@@H]6[C@@]C)OC=O)C)))C[C@@H]5OC=O)C))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,4aR,5S,7S,7aR)-5,7-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O13 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C(OC2CCCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWVBOALDCWZGDK-YHYLEVARSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7619047619047619 |
| Logs | -1.595 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.01 |
| Synonyms | acetylbarlerin |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CO, COC(=O)C1=CO[C@H](O[C@@H](C)OC)CC1 |
| Compound Name | Acetylbarlerin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 490.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.3607396000000016 |
| Inchi | InChI=1S/C21H30O13/c1-8(23)31-11-5-21(3,34-9(2)24)14-13(11)10(18(28)29-4)7-30-19(14)33-20-17(27)16(26)15(25)12(6-22)32-20/h7,11-17,19-20,22,25-27H,5-6H2,1-4H3/t11-,12+,13+,14-,15+,16-,17+,19+,20-,21-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@]([C@H]2[C@@H]1C(=CO[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)(C)OC(=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Cristata (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Barleria Lupulina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Barleria Prionitis (Plant) Rel Props:Reference:ISBN:9788171360536