Silyhermin B
PubChem CID: 121232947
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| Compound Synonyms | Silyhermin B, YI80R3JQ90, UNII-YI80R3JQ90, 96238-88-9, (2R)-2-((2S,3R)-3-(Hydroxymethyl)-2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-2,3-dihydro-1-benzofuran-5-yl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one, CHEMBL4076646, DTXSID80858703 |
|---|---|
| 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(C2CCC3CC(C4CCCCC4)CC3C2)CC2CCCCC12 |
| Np Classifier Class | Flavonolignans |
| Deep Smiles | OC[C@@H]cccccc6O[C@H]9cccccc6)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(C2CCC3OC(C4CCCCC4)CC3C2)OC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-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(c2ccc3c(c2)CC(c2ccccc2)O3)Oc2ccccc21 |
| Inchi Key | AQRHXQBZDLTXPO-VNOPPTIDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | silyhermin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Silyhermin B |
| 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/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-8,15,20,24,26-29,31H,9-10H2,1H3/t15-,20+,24+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)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