Juglone
PubChem CID: 3806
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| Compound Synonyms | juglone, 481-39-0, 5-Hydroxy-1,4-naphthoquinone, 5-Hydroxy-1,4-naphthalenedione, 5-Hydroxynaphthalene-1,4-dione, Regianin, Nucin, Juglon, Akhnot, Yuglon, C.I. Natural Brown 7, 5-Hydroxynaphthoquinone, 8-Hydroxy-1,4-naphthoquinone, 1,4-NAPHTHALENEDIONE, 5-HYDROXY-, 5-Hydroxy-p-naphthoquinone, 1,4-Naphthoquinone, 5-hydroxy-, C.I. 75500, Caswell No. 515AA, 1,4-Naphthoquinone, 8-hydroxy-, 5-Hydroxy-1,4-naphthosemiquinone, 5-Hydroxy-1,4-naftochinon, CCRIS 5423, Juglane, Jugnlon, Iuglon, NSC 153189, NSC 622948, EINECS 207-567-5, 5-Hydroxy-1,4-naftochinon [Czech], MFCD00001684, BRN 1909764, W6Q80SK9L6, CHEBI:15794, JUGLONE [MI], NSC-153189, NSC-622948, CHEMBL43612, 5-Hydroxy-[1,4]Naphthoquinone, 5-hydroxy-1,4-dihydronaphthalene-1,4-dione, 8-Hydroxy-1,4-naphthalenedione, DTXSID0031504, 4-08-00-02368 (Beilstein Handbook Reference), NCI 2323, NSC34266, NSC153189, NSC622948, 1, 8-hydroxy-, CI-75500, WLN: L66 BV EVJ GQ, JUGLONE CRYSTALLIZED, UNII-W6Q80SK9L6, Antibiotic PD7, Juglone (Standard), 481-13-0, Spectrum_000415, 3b7j, Spectrum2_000778, Spectrum3_001228, Spectrum4_001769, Spectrum5_000357, 5-HNQ, SCHEMBL34185, BSPBio_001157, BSPBio_002676, KBioGR_000497, KBioGR_002257, KBioGR_002470, KBioSS_000497, KBioSS_000895, KBioSS_002477, SPECTRUM300038, DivK1c_001026, SPBio_000856, -Hydroxy-1,4-naphthalenedione, DTXCID8011504, BDBM24777, GTPL13647, HMS503M13, HY-N6949R, KBio1_001026, KBio2_000497, KBio2_000895, KBio2_002470, KBio2_003065, KBio2_003463, KBio2_005038, KBio2_005633, KBio2_006031, KBio2_007606, KBio3_000913, KBio3_000914, KBio3_002176, KBio3_002948, 5-hydroxy-naphthalene-1,4-dione, cMAP_000058, NINDS_001026, Bio1_000441, Bio1_000930, Bio1_001419, Bio2_000409, Bio2_000889, HMS1362I19, HMS1792I19, HMS1923G07, HMS1990I19, HMS3403I19, Juglone - CAS 481-39-0, 5-hydroxy-1,4-naphthoquinone, 4, HY-N6949, CCG-40256, NSC-34266, s5512, ZB1862, 5-Hydroxy-1,4-naphtoquinone, Juglone, 5-Hydroxy-1,4-naphthoquinone, 97%, AKOS001576598, 5-Hydroxy-1,4-naphthalenedione, 9CI, CS-W017516, FH34620, SDCCGMLS-0066542.P001, 1,4-Naphthoquinone, 5-hydroxy-(8CI), IDI1_001026, IDI1_002164, SMP1_000168, NCGC00095247-01, NCGC00095247-02, NCGC00095247-03, NCGC00095247-04, NCGC00095247-05, CI 75500, SY051453, 5-Hydroxy-1,4-naphthalenedione(Juglone)?, DB-005382, 1,4-dihydro-1,4-dioxo-5-hydroxynaphthalene, H0286, NS00021169, C03840, EN300-160375, F17689, Q900912, SR-05000002406, SR-05000002406-1, F0451-0746, 207-567-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | O=CC=CC=O)cc6cO)ccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Naphthalenes |
| Description | Occurs in Juglans subspecies and pecan nuts (Carya illinoensis). Juglone is found in many foods, some of which are common walnut, liquor, black walnut, and nuts. |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9BEG3, P11387, P00784, P14902, P30305, Q64346, P28563, n.a., Q03164, P10828, P46063, Q99714, B2RXH2, P27695, P55210, Q9NUW8, P10636, P25779, P00352, P16050, P38398, P28482, O97447, O75604, P51450, P15428, P29466, P04637, P54132, P08684, Q92830, Q13951, O15296, P11473, Q9UBT6, O94782, P40763, Q9Y6L6, Q9NPD5, Q13526, P10845, Q7BGE6, O75762, P0DTD1 |
| Iupac Name | 5-hydroxynaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT1078, NPT911, NPT46, NPT47, NPT149, NPT48, NPT49, NPT1226, NPT50, NPT51, NPT94, NPT792, NPT157, NPT282, NPT45, NPT151, NPT277, NPT539, NPT58, NPT109, NPT755, NPT346 |
| Xlogp | 1.9 |
| Superclass | Benzenoids |
| Subclass | Naphthoquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H6O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQPYUDDGWXQXHS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.823 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 1.679 |
| Synonyms | -Hydroxy-1,4-naphthalenedione, 5-Hydroxy-1,4-naphthalenedione, 5-Hydroxy-1,4-naphthalenedione, 9CI, 5-Hydroxy-1,4-naphthoquinone, 8-Hydroxy-1,4-naphthalenedione, 8-Hydroxy-1,4-naphthoquinone, Antibiotic PD7, C.I. Natural Brown 7, CI 75500, Juglone, Lawsone, Nucin, PD7, Regianin, 5-Hydroxy-1,4-naphthalenedione, 9ci, C.I. natural brown 7, hydroxynaphthoquinone, juglone |
| Substituent Name | Naphthoquinone, Aryl ketone, Quinone, Vinylogous acid, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homopolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | O=C1C=CC(=O)cc1, cO |
| Compound Name | Juglone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 174.15 |
| 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 |
| Esol | -2.4708994615384614 |
| Inchi | InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H |
| Smiles | C1=CC2=C(C(=O)C=CC2=O)C(=C1)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthoquinones |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Tinctoria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17080496 - 2. Outgoing r'ship
FOUND_INto/from Carya Illinoensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Carya Illinoinensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Carya Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Juglans Cinerea (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Platycarya Strobilacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Speranskia Tuberculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all