Irisoquin
PubChem CID: 127797
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| Compound Synonyms | Irisoquin, 101339-26-8, NSC608336, 2-Hydroxy-3-octadecyl-5-methoxy-1,4-benzoquinone, 2-hydroxy-5-methoxy-3-octadecylcyclohexa-2,5-diene-1,4-dione, CHEMBL1975424, DTXSID40143864, 1, 2-hydroxy-3-octadecyl-5-methoxy-, NSC-608336, NCI60_004724, NS00094693, 2-Hydroxy-3-octadecyl-5-methoxy-p-benzochinon, 2-hydroxy-5-methoxy-3-octadecyl-1,4-benzoquinone, 2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-octadecyl- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)CC1 |
| Np Classifier Class | Benzoquinones |
| Deep Smiles | CCCCCCCCCCCCCCCCCCC=CO)C=O)C=CC6=O))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(O)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-5-methoxy-3-octadecylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 9.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H42O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOJSRSKBOJBZEK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.76 |
| Logs | -4.177 |
| Rotatable Bond Count | 18.0 |
| Logd | 4.43 |
| Synonyms | irisoquin |
| Esol Class | Poorly soluble |
| Functional Groups | COC1=CC(=O)C(O)=C(C)C1=O |
| Compound Name | Irisoquin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 406.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.1831634 |
| Inchi | InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(29-2)25(21)28/h20,27H,3-19H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Iris Kemaonensis (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all