Usnic Acid
PubChem CID: 5646
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| Compound Synonyms | usnic acid, 125-46-2, Usno, Usninic acid, 1,3(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-, (+-)-Uanic acid, Usninsaeure [German], NSC 8517, CCRIS 5518, (+/-)-Usnic acid, usnic-acid, HSDB 7170, L-Usnic acid, EINECS 204-740-7, BRN 1299865, AI3-50457, NSC5890, 2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyl-1,3(2H,9bH)-dibenzofurandione, 7-Hydroxy-(S)-usnate, 2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bh)-dione, 2,6-Diacetyl-1,2,3,9b-tetrahydro-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione, CHEBI:2264, DTXSID0040123, NSC5889, NSC8517, 0W584PFJ77, NSC-8517, Usninsaeure (german), 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione, 1,3-(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-, 4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),6,10,12-tetraene-3,5-dione, UNII-0W584PFJ77, Usinic acid, Uanic acid, Spectrum_000177, Spectrum2_000744, Spectrum3_001195, Spectrum4_001811, Spectrum5_000541, USNIC ACID [INCI], USNIC ACID, (D), USNIC ACID, (L), (.+/-.)-Usnic acid, BSPBio_002869, KBioGR_002446, KBioSS_000657, DivK1c_001009, SCHEMBL177774, SPBio_000728, CHEMBL1375951, DTXCID8020123, HMS503I19, KBio1_001009, KBio2_000657, KBio2_003225, KBio2_005793, KBio3_002369, NINDS_001009, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-dibenzofuran-1,3-dione, HY-N0656, BBL009902, CCG-40251, s4953, STK801335, AKOS005613032, FU32857, SDCCGMLS-0066516.P001, IDI1_001009, NCGC00094823-01, NCGC00094823-02, NCGC00094823-03, NCGC00094823-04, AS-18744, DA-48608, NCI60_004436, NCI60_004437, CS-0009679, NS00004156, U0023, EN300-7388062, BRD-A85739295-001-03-6, Q27105599, WLN: T B656 CV EV HO FU BHT & JB1 DV1 KQ L1 MQ, 1,3(2H,9bH)Dibenzofurandione, 2,6diacetyl7,9dihydroxy8,9bdimethyl, 2,6Diacetyl7,9dihydroxy8,9bdimethyl1,3(2H,9bH)dibenzofurandione, 1,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-, 2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyl-1,3(2H, 9bH)-dibenzofuradione, 2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyl-1,3(2H, 9bH-dibenzofurandione, Dibenzofuran-1,9bH)-dione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-, (+/-)-1,3(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-, 2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bh)-dione #, 2,6-Diacetyl-1,2,3,9b-tetrahydro-7,9-dihydroxy-8,9b-dimethyldiben- zofuran-1,3-dione/ Usno, 4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0,2,7]trideca-1(13),6,9,11-tetraene-3,5-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C)C2C(C1)CC1CCCCC12 |
| Np Classifier Class | Usnic acid and derivatives |
| Deep Smiles | CC=O)CC=O)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 | OC1CC(O)C2C(C1)OC1CCCCC12 |
| Classyfire Subclass | Acetophenones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, P38398, P25779, P00352, P08684, Q9UBT6, O94782, P27695 |
| Iupac Name | 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT157, NPT94, NPT109 |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | O=C1C=C2Oc3ccccc3C2C(=O)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CUCUKLJLRRAKFN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.934 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.704 |
| Synonyms | usnic acid, usnic acidd- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cC(C)=O, cO, cOC(C)=CC(C)=O |
| Compound Name | 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8347778 |
| 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/h5,11,22-23H,1-4H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)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 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17291738