2-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one
PubChem CID: 162906547
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12 |
| Np Classifier Class | Dihydroflavonols |
| Deep Smiles | OCCOCOcccccc6O))O)))COcccO)ccc6C=O)C%10O))))O))C)))))))))))CCC6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O13 |
| Scaffold Graph Node Bond Level | O=C1CC(c2cccc(OC3CCCCO3)c2)Oc2ccccc21 |
| Inchi Key | AWYLNDFFTMTJHQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cedrinoside |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC, cOC(C)OC |
| Compound Name | 2-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one |
| Exact Mass | 496.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 496.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C22H24O13/c1-6-8(24)4-10-13(14(6)26)17(29)19(31)21(33-10)7-2-9(25)15(27)11(3-7)34-22-20(32)18(30)16(28)12(5-23)35-22/h2-4,12,16,18-28,30-32H,5H2,1H3 |
| Smiles | CC1=C(C2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C(=C3)OC4C(C(C(C(O4)CO)O)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 Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788172360481; ISBN:9788185042114