Neosilyhermin A
PubChem CID: 42607997
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| Compound Synonyms | Neosilyhermin A, CHEBI:168319, LMPK12140416, (2R)-5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzouran-4-yl]-2,3-dihydrochromen-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 | False |
| Scaffold Graph Level | CC1CC(C2CCCC3CC(C4CCCCC4)CC32)CC2CCCCC12 |
| Np Classifier Class | Flavanones, Flavonolignans |
| Deep Smiles | OCCcccccc6OC9cccccc6)OC)))O))))))))O))))[C@H]CC=O)ccO6)cccc6O)))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC3OC(C4CCCCC4)CC32)OC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O9 |
| Scaffold Graph Node Bond Level | O=C1CC(c2cccc3c2CC(c2ccccc2)O3)Oc2ccccc21 |
| Inchi Key | ODFCTVKAFKIYJI-OFVDEFNUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | neosilyhermin a |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Neosilyhermin A |
| Exact Mass | 466.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 466.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3/t14?,19-,24?/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2C(C3=C(C=CC(=C3O2)O)[C@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Reference:ISBN:9788185042138