Graminonea
PubChem CID: 101915994
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| Compound Synonyms | 161407-72-3, Graminonea, DTXSID701121876, (3R,3aS,6R,6aR)-Tetrahydro-3,6-bis(3-hydroxy-5-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)C2CCC(C3CCCCC3)C12 |
| Np Classifier Class | Furofuranoid lignans, Stilbenolignans |
| Deep Smiles | COcccO)ccc6)[C@@H]OC[C@@H][C@H]5C=O)O[C@H]5cccO)ccc6)OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OC(C2CCCCC2)C2COC(C3CCCCC3)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,6R,6aS)-3,6-bis(3-hydroxy-5-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O7 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccccc2)C2COC(c3ccccc3)C12 |
| Inchi Key | SVGACAMOKZGTTJ-YRXWBPOGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | graminone a |
| Esol Class | Soluble |
| Functional Groups | COC, COC(C)=O, cO, cOC |
| Compound Name | Graminonea |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O7/c1-24-14-5-10(3-12(21)7-14)18-16-9-26-19(17(16)20(23)27-18)11-4-13(22)8-15(6-11)25-2/h3-8,16-19,21-22H,9H2,1-2H3/t16-,17-,18+,19+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1)O)[C@H]2[C@@H]3CO[C@H]([C@@H]3C(=O)O2)C4=CC(=CC(=C4)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids, Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7714541