Naringenin 5-O-neohesperidoside
PubChem CID: 42607904
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| Compound Synonyms | Naringenin 5-O-neohesperidoside, 5-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, LMPK12140240, 88795-39-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3CC3CCCCC3)C12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | OCCOCOcccO)ccc6C=O)CCO6)cccccc6))O)))))))))))))))CCC6O))O))OCOCC)CCC6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCC(OC3OCCCC3OC3CCCCO3)C12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O14 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2cccc(OC3OCCCC3OC3CCCCO3)c21 |
| Inchi Key | MWQGOZLFAPRRTD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | naringenin-5-o-neohesperidoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, cC(C)=O, cO, cOC, cOC(C)OC |
| Compound Name | Naringenin 5-O-neohesperidoside |
| Exact Mass | 580.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 580.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-7,10,15,18,20-30,32-36H,8-9H2,1H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=CC4=C3C(=O)CC(O4)C5=CC=C(C=C5)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 Haldina Cordifolia (Plant) Rel Props:Reference:ISBN:9788172361792