Ageratochromene dimer
PubChem CID: 13915404
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| Compound Synonyms | Ageratochromene dimer, 17678-76-1, 2,2,2',2'-Tetramethyl-6,6',7,7'-tetramethoxy-3',4'-dihydro-3,4'-bi[2h-1-benzopyran], DTXSID801132004, SAA67876, AKOS040761320, 145374-05-6, 3a(2),4a(2)-Dihydro-6,6a(2),7,7a(2)-tetramethoxy-2,2,2a(2),2a(2)-tetramethyl-3,4a(2)-bi-2H-1-benzopyran |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCCC4CCCCC43)CCC2C1 |
| Deep Smiles | COcccC=CCCCC)C)Occ6ccOC))cc6)OC)))))))))))COc6cc%10OC))))))C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCC(C3CCOC4CCCCC43)CC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-6,7-dimethoxy-2,2-dimethylchromene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O6 |
| Scaffold Graph Node Bond Level | C1=C(C2CCOc3ccccc32)COc2ccccc21 |
| Inchi Key | IQLKFKMUIAAVNB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 6,7,6',7'-tetramethoxy-2,,2,2',2'-tetramethyl-3',4'-dehydro-3'-4s-bichroman (ageratochromene dimer) |
| Esol Class | Moderately soluble |
| Functional Groups | cC=C(C)C, cOC |
| Compound Name | Ageratochromene dimer |
| Exact Mass | 440.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 440.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H32O6/c1-25(2)14-17(16-11-22(28-6)24(30-8)13-20(16)31-25)18-9-15-10-21(27-5)23(29-7)12-19(15)32-26(18,3)4/h9-13,17H,14H2,1-8H3 |
| Smiles | CC1(CC(C2=CC(=C(C=C2O1)OC)OC)C3=CC4=CC(=C(C=C4OC3(C)C)OC)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans, Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Reference:ISBN:9788172361792