Gmelanone
PubChem CID: 21722946
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| Compound Synonyms | Gmelanone, DTXSID401031412 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC1(C1CCC3CCCC3C1)CCC2C1CCC2CCCC2C1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | O=C[C@@H]CO[C@]5CO[C@@H]7cccccc6)OCO5)))))))))))cccccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | OC1C2COC1(C1CCC3OCOC3C1)COC2C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2S,5S)-2,5-bis(1,3-benzodioxol-5-yl)-3,6-dioxabicyclo[3.2.1]octan-8-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O7 |
| Scaffold Graph Node Bond Level | O=C1C2COC1(c1ccc3c(c1)OCO3)COC2c1ccc2c(c1)OCO2 |
| Inchi Key | NNFGXXXVGRYOSF-CFSSXQINSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | gmelanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, COC, c1cOCO1 |
| Compound Name | Gmelanone |
| Exact Mass | 368.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.3 |
| Gi Absorption | True |
| 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/C20H16O7/c21-19-13-7-27-20(19,12-2-4-15-17(6-12)26-10-24-15)8-22-18(13)11-1-3-14-16(5-11)25-9-23-14/h1-6,13,18H,7-10H2/t13-,18-,20-/m1/s1 |
| Smiles | C1[C@@H]2[C@H](OC[C@@](C2=O)(O1)C3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5)OCO6 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084