Scoparin 6''-acetate
PubChem CID: 44258157
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| Compound Synonyms | Scoparin 6''-acetate, LMPK12110741 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6O))))ccc=O)cco6)cccc6O)))O))[C@@H]O[C@@H]COC=O)C))))[C@H]CC6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H24O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12 |
| Inchi Key | BKIUKNJBJHJNMP-YESWWYCXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 6-o-acetylscoparin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)=O, c=O, cO, cOC, coc |
| Compound Name | Scoparin 6''-acetate |
| Exact Mass | 504.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 504.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H24O12/c1-9(25)34-8-17-20(30)21(31)22(32)24(36-17)19-13(28)6-12(27)18-14(29)7-15(35-23(18)19)10-3-4-11(26)16(5-10)33-2/h3-7,17,20-22,24,26-28,30-32H,8H2,1-2H3/t17-,20+,21?,22?,24-/m0/s1 |
| Smiles | CC(=O)OC[C@H]1[C@H](C(C([C@@H](O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729