Retusin 7-O-neohesperidoside
PubChem CID: 44257256
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| Compound Synonyms | Retusin 7-O-neohesperidoside, LMPK12050129 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3CC3CCCCC3)CCC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OCCO[C@@H]Occcccc6O))occc6=O))cccccc6))OC)))))))))))))))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 | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3OCCCC3OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| 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-8-hydroxy-3-(4-methoxyphenyl)chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O14 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3OCCCC3OC3CCCCO3)ccc12 |
| Inchi Key | BLCSJLFCYHDNBE-ZQHCIKKUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | retusin-7-o-neohesperidoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Retusin 7-O-neohesperidoside |
| Exact Mass | 592.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 592.5 |
| 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/C28H32O14/c1-11-18(30)22(34)24(36)27(39-11)42-26-23(35)20(32)17(9-29)41-28(26)40-16-8-7-14-19(31)15(10-38-25(14)21(16)33)12-3-5-13(37-2)6-4-12/h3-8,10-11,17-18,20,22-24,26-30,32-36H,9H2,1-2H3/t11?,17?,18-,20+,22-,23-,24?,26?,27-,28+/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(C4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)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 | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Prosopis Chilensis (Plant) Rel Props:Reference:ISBN:9788185042114