Baicalein 7-rhamnoside
PubChem CID: 44258406
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| Compound Synonyms | Baicalein 7-rhamnoside, CHEBI:184770, LMPK12111084, 5,6-dihydroxy-2-phenyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@@H]OC[C@@H][C@@H]6O))O))C)))Occcoccc=O)c6cc%10O))O)))))cccccc6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5,6-dihydroxy-2-phenyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O9 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | KIJPCEZNJSGANY-QQIFUZDSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | baicalein-7-beta-l-rhamnoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Baicalein 7-rhamnoside |
| Exact Mass | 416.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O9/c1-9-16(23)19(26)20(27)21(28-9)30-14-8-13-15(18(25)17(14)24)11(22)7-12(29-13)10-5-3-2-4-6-10/h2-9,16,19-21,23-27H,1H3/t9?,16-,19-,20?,21-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)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 Scutellaria Galericulata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279