Purpurin
PubChem CID: 6683
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| Compound Synonyms | PURPURIN, 81-54-9, Verantin, 1,2,4-trihydroxyanthracene-9,10-dione, Purpurine, 1,2,4-Trihydroxyanthraquinone, Hydroxylizaric acid, Smoke Brown G, 1,2,4-Trihydroxy-9,10-anthracenedione, 1,2,4-Trihydroxy-9,10-anthraquinone, 1,2,4-Trihydroxyanthrachinon, C.I. 58205, Anthraquinone, 1,2,4-trihydroxy-, 9,10-Anthracenedione, 1,2,4-trihydroxy-, C.I. 75410, CCRIS 3527, CHEBI:8645, 1,2,4-Trihydroxyanthra-9,10-quinone, Alizarin purpurin, C.I. Natural Red 16, C.I. 1037, UNII-L1GT81LS6N, EINECS 201-359-8, L1GT81LS6N, NSC 10447, BRN 1887127, DTXSID4021214, C.I. Natural Red 8, PURPURIN (DYE), MFCD00001203, NSC-10447, MLS002473304, DTXCID401214, 1,2,4-Trihydroxy-Anthraquinone, 4-08-00-03568 (Beilstein Handbook Reference), NSC10447, 1,2,4-trihydroxy-9,10-dihydroanthracene-9,10-dione, Purpurin (85%), SMR001306802, 1,2,4-Trihydroxyanthrachinon [Czech], Purpurin (C.I. 58205), 4-Hydroxyalizarin, 9TF, Purpurin (Standard), Purpurin (85per cent), PURPURIN [MI], Spectrum2_000037, Spectrum3_001947, 1,4-Trihydroxyanthrachinon, Epitope ID:116185, NCIMech_000036, 1,4-Trihydroxyanthraquinone, cid_6683, 9, 1,2,4-trihydroxy-, SCHEMBL33871, BSPBio_003547, hsp90_173, MLS002207287, SPECTRUM1505300, Purpurin, Dye content 90 %, SPBio_000133, Anthraquinone,2,4-trihydroxy-, CHEMBL294264, BDBM67454, HY-N0571R, KBio3_002835, HMS2232F04, HMS3374D11, HY-N0571, Tox21_301526, 1,4-Trihydroxy-9,10-anthraquinone, CCG-35463, s4963, STK396669, AKOS001482720, 1,2,4-Trihydroxy-9,10-anthrachinon, 4,9,10-trihydroxy-1,2-anthraquinone, FP01409, SDCCGMLS-0066870.P001, CAS-81-54-9, NCGC00095346-01, NCGC00095346-02, NCGC00095346-03, NCGC00255399-01, WLN: L C666 BV IVJ DQ EQ GQ, AC-34603, AS-63166, DA-67019, NCI60_000107, 1,2,4-Trihydroxyanthra-9,10-quinone #, 1,2,4-tris(oxidanyl)anthracene-9,10-dione, CS-0009108, EU-0000318, NS00014423, P0605, Purpurin, for spectrophotometric det. (of B, Pb), Q116472, SR-05000002508, doi:10.14272/BBNQQADTFFCFGB-UHFFFAOYSA-N.1, SR-05000002508-1, 1,2,4-Trihydroxyanthraquinone, 1,2,4-Trihydroxyanthracene-9,10-dione, Oxylizarinic acid, 201-359-8, InChI=1/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OccO)cccc6C=O)cccccc6C%10=O)))))))))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, P46063, Q99714, B2RXH2, Q9NUW8, P10636, P04618, P00352, P97697, P16050, P38398, P28482, P18054, P25779, O97447, Q9Y468, P15428, P08684, O75164, Q92830, Q17339, P11473, P83916, Q9UNA4, P39748, Q9Y253, Q9UBT6, O94782, P07378, Q13526, O94925, Q99700, Q14191, Q77YF9, P9WQ59, P11308, P50281, O75874, Q13148, Q9Y6L6, Q9NPD5, P53350, P27695, O95398, P21397, P27338, Q16678, P04798, Q16762, Q7BGE6, P61604, P0A6F5, P10275, Q16236 |
| Iupac Name | 1,2,4-trihydroxyanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT47, NPT149, NPT48, NPT50, NPT51, NPT94, NPT792, NPT157, NPT282, NPT1119, NPT864, NPT151, NPT109, NPT4015, NPT261, NPT1604, NPT1603 |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H8O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBNQQADTFFCFGB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -4.044 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.86 |
| Synonyms | (+) purpurin, purpurin, purpurin (trihydroxy anthraquinone), purpurin (trihydroxyanthraquinone) |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | Purpurin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 256.209 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.308789021052632 |
| Inchi | InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Platanifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asperula Odora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Asperula Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cassia Obtusifolia (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Croton Penduliflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Litsea Konishii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lychnophora Columnaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Oldenlandia Umbellata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9789327275590 - 9. Outgoing r'ship
FOUND_INto/from Populus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363178 - 18. Outgoing r'ship
FOUND_INto/from Vepris Louisii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all