1,2,4-trimethoxy-5-[(E)-2-[(1R,2S)-2-(2,4,5-trimethoxyphenyl)cyclohex-3-en-1-yl]ethenyl]benzene
PubChem CID: 21159134
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| 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(CCC2CCCCC2C2CCCCC2)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccOC))ccc6/C=C/[C@H]CCC=C[C@@H]6cccOC))ccc6OC))))OC))))))))))))))))OC |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2C2CCCCC2)CC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1,2,4-trimethoxy-5-[(E)-2-[(1R,2S)-2-(2,4,5-trimethoxyphenyl)cyclohex-3-en-1-yl]ethenyl]benzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O6 |
| Scaffold Graph Node Bond Level | C1=CC(c2ccccc2)C(C=Cc2ccccc2)CC1 |
| Inchi Key | IPDBDETUKDCSOI-CYYVBXFOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | alflabene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, c/C=C/C, cOC |
| Compound Name | 1,2,4-trimethoxy-5-[(E)-2-[(1R,2S)-2-(2,4,5-trimethoxyphenyl)cyclohex-3-en-1-yl]ethenyl]benzene |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-18(21)12-11-17-9-7-8-10-19(17)20-14-24(30-4)26(32-6)16-22(20)28-2/h8,10-17,19H,7,9H2,1-6H3/b12-11+/t17-,19+/m1/s1 |
| Smiles | COC1=CC(=C(C=C1/C=C/[C@H]2CCC=C[C@@H]2C3=CC(=C(C=C3OC)OC)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
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