d-Usnic acid
PubChem CID: 24211
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| Compound Synonyms | (+)-Usnic acid, 7562-61-0, d-Usnic acid, CHEBI:38319, (+)-Usniacin, 2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one, usniacin-(+), CHEMBL242022, Usninsaure, SCHEMBL1767536, US9273021, Usnic Acid, 2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one, CHEMBL1314537, ICTZCAHDGHPRQR-UHFFFAOYSA-N, WEYVVCKOOFYHRW-UHFFFAOYSA-N, BDBM209638, MFCD00065294, AKOS000281081, AKOS030500799, AKOS040765315, NCGC00160165-01, (+)-Usnic acid from Usnea longissima ach, DB-050340, Q425335, 2,6-Diacetyl-3,7,9-trihydroxy-8,9b-dimethyl-9bH-dibenzofuran-1-one (Usnic acid), 4,10-Diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0(2,7)]trideca-1(13),3,6,9,11-pentaen-5-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CCCCC3C12 |
| Np Classifier Class | Usnic acid and derivatives |
| Deep Smiles | CC=O)C=CO)C=CCC6=O))C)ccO)cC)ccc6O9))C=O)C)))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CCCC2OC3CCCCC3C12 |
| Classyfire Subclass | Acetophenones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00636, P09467, n.a. |
| Iupac Name | 2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT2266 |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC=C2Oc3ccccc3C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WEYVVCKOOFYHRW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2777777777777778 |
| Logs | -2.934 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.704 |
| Synonyms | usnic acid, d- |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO, cOC1=CC(O)=C(C(C)=O)C(=O)C1 |
| Compound Name | d-Usnic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| 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 |
| Esol | -4.2757778 |
| Inchi | InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Aromatic polyketides |
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