Sagittarioside a
PubChem CID: 10647991
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| Compound Synonyms | Sagittarioside a, (2R,3R,4S,5S,6R)-2-[[(3R,4aS,6aS,7R,10aR,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-(((3R,4aS,6aS,7R,10aR,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo(f)chromen-7-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC3C4CCCCC4CCC23)CC1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@]O6)C)C=C))))))C)))))C))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC3C2CCC2OCCCC23)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3R,4aS,6aS,7R,10aR,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H44O7 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC3C2CCC2OCCCC23)OC1 |
| Inchi Key | RWOAZASDEROKIH-VPTOQSDSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | sagittarioside a |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO, COC, CO[C@@H](C)OC |
| Compound Name | Sagittarioside a |
| Exact Mass | 468.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 468.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H44O7/c1-6-24(3)12-8-18-25(4)11-7-10-23(2,17(25)9-13-26(18,5)33-24)15-31-22-21(30)20(29)19(28)16(14-27)32-22/h6,16-22,27-30H,1,7-15H2,2-5H3/t16-,17-,18+,19-,20+,21-,22-,23+,24+,25-,26+/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]3([C@H]2CC[C@](O3)(C)C=C)C)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sagittaria Trifolia (Plant) Rel Props:Reference:ISBN:9788185042145