Gmelinol
PubChem CID: 235321
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| Compound Synonyms | Gmelinol, 469-28-3, 3,6-bis(3,4-dimethoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol, 1,4-bis(3,4-dimethoxyphenyl)dihydro-1h,3h-furo[3,4-c]furan-3a(4h)-ol, Compound NP-004446, MLS000863562, CHEMBL151210, MEGxp0_001305, SCHEMBL26186889, ACon1_001274, DTXSID20284289, CHEBI:193020, HMS2269J13, NSC36565, NSC404536, AKOS040739799, NCGC00169510-01, SMR000440702, BRD-A78568711-001-01-8, Q15720549, 3,6-bis(3,4-dimethoxyphenyl)-3,4,6,6a-tetrahydro-1H-uro[3,4-c]uran-3a-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | COcccccc6OC)))))COCCC5COC5cccccc6)OC)))OC))))))))))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-bis(3,4-dimethoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O7 |
| Scaffold Graph Node Bond Level | c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 |
| Inchi Key | MEIWPHMJWJAVIY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | gmelinol |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cOC |
| Compound Name | Gmelinol |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| 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/C22H26O7/c1-24-16-7-5-13(9-18(16)26-3)20-15-11-28-21(22(15,23)12-29-20)14-6-8-17(25-2)19(10-14)27-4/h5-10,15,20-21,23H,11-12H2,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)OC)OC)OC |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Gmelina Asiatica (Plant) Rel Props:Reference:ISBN:9770972795006