Scutellarein 7-neohesperidoside
PubChem CID: 44258428
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| Compound Synonyms | Scutellarein 7-neohesperidoside, LMPK12111114 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCO[C@@H]Occcoccc=O)c6cc%10O))O)))))cccccc6))O)))))))))))C[C@H][C@@H]6O))O))O[C@@H]OCC)[C@@H][C@@H]C6O))O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 7-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O15 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCCO3)ccc12 |
| Inchi Key | CEGDSBAORURRFV-YRFHSESJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | scutellarein 7-neohesperidoside, scutellarein-7-neohesperidoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Scutellarein 7-neohesperidoside |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H30O15/c1-9-18(31)22(35)24(37)26(38-9)42-25-23(36)20(33)16(8-28)41-27(25)40-15-7-14-17(21(34)19(15)32)12(30)6-13(39-14)10-2-4-11(29)5-3-10/h2-7,9,16,18,20,22-29,31-37H,8H2,1H3/t9?,16?,18-,20+,22-,23-,24?,25?,26-,27+/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)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 Barleria Prionitis (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042114