1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
PubChem CID: 22274848
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| Compound Synonyms | gamma-Diasarone, Diasarone 2, 1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene, g-Diasarone, SCHEMBL5280061, FDA43433, 1-Ethyl-2,3-dihydro-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-1H-indene, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC32)CC1 |
| Np Classifier Class | Minor lignans |
| Deep Smiles | COcccOC))ccc6CccOC))cOC))ccc6CC9C))CC))))OC))))))))))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Indanes |
| Description | Isolated from rhizomes of Acorus calamus (sweet flag). Diasarone 2 is found in herbs and spices and root vegetables. |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC32)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene |
| Class | Indanes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.2 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccccc32)cc1 |
| Inchi Key | ZPOQFZFDKXZAGL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | 1-Ethyl-2,3-dihydro-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-1H-indene, 9CI, g-Diasarone, 1-Ethyl-2,3-dihydro-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-1H-indene, 9ci, diasarone 2 |
| Esol Class | Moderately soluble |
| Functional Groups | cOC |
| Compound Name | 1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene |
| Kingdom | Organic compounds |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H32O6/c1-9-14-13(2)21(15-10-17(26-4)18(27-5)11-16(15)25-3)23-22(14)19(28-6)12-20(29-7)24(23)30-8/h10-14,21H,9H2,1-8H3 |
| Smiles | CCC1C(C(C2=C1C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indanes |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729