Justiciresinol
PubChem CID: 131934
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| Compound Synonyms | Justiciresinol, 136051-41-7, DTXSID50159638, 2-(4-Hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-tetrahydrofuran-3-methanol, 4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenol, 4-(((3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl)methyl)-2,6-dimethoxyphenol, 3-Furanmethanol, tetrahydro-4-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-2-(4-hydroxy-3-methoxyphenyl)-, (2S-(2alpha,3beta,4beta))-, 4-(((3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl)methyl)-2,6-dimethoxyphenol, CHEMBL519006, DTXCID8082129, AKOS040761931, FS-7767, 4-[(2S,3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 97.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(C3CCCCC3)C2)CC1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | OC[C@H][C@H]CO[C@@H]5cccccc6)OC)))O))))))))CcccOC))ccc6)OC)))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1CCC(CC2COC(C3CCCCC3)C2)CC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26O7 |
| Scaffold Graph Node Bond Level | c1ccc(CC2COC(c3ccccc3)C2)cc1 |
| Inchi Key | LNRXVGSOOWBFAI-VFCRVFHLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | jusglaucinol, justiciresinol |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cO, cOC |
| Compound Name | Justiciresinol |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| 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/C21H26O7/c1-25-17-9-13(4-5-16(17)23)21-15(10-22)14(11-28-21)6-12-7-18(26-2)20(24)19(8-12)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)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 Justicia Glauca (Plant) Rel Props:Source_db:npass_chem_all