Irenolone
PubChem CID: 2754650
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Irenolone, 149184-19-0, 2-hydroxy-4-(4-hydroxyphenyl)phenalen-1-one, 2-hydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-one, CHEMBL1164175, CHEBI:189809, AKOS004902211, CS-0024430 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C3CCCCC3)CCC3CCCC1C32 |
| Deep Smiles | Occcccc6))cccccc6C=CO)C=O)c6ccc%10 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Naphthalenes |
| Description | Isolated from Musa paradisiaca (banana). Irenolone is found in fruits, french plantain, and banana. |
| Scaffold Graph Node Level | OC1CCC2C(C3CCCCC3)CCC3CCCC1C32 |
| Classyfire Subclass | Phenylnaphthalenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4-(4-hydroxyphenyl)phenalen-1-one |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.3 |
| Superclass | Benzenoids |
| Subclass | Phenylnaphthalenes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H12O3 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2c(-c3ccccc3)ccc3cccc1c23 |
| Inchi Key | UQMKPTIDKHEGFW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Irenolone, irenolone |
| Esol Class | Moderately soluble |
| Functional Groups | cC=C(O)C(c)=O, cO |
| Compound Name | Irenolone |
| Kingdom | Organic compounds |
| Exact Mass | 288.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 288.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H12O3/c20-13-7-4-11(5-8-13)14-9-6-12-2-1-3-15-18(12)16(14)10-17(21)19(15)22/h1-10,20-21H |
| Smiles | C1=CC2=C3C(=C1)C(=O)C(=CC3=C(C=C2)C4=CC=C(C=C4)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylnaphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729