2-Methylanthraquinone
PubChem CID: 6773
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| Compound Synonyms | 2-Methylanthraquinone, 84-54-8, Tectoquinone, 2-methylanthracene-9,10-dione, 2-Methyl anthraquinone, Techtoquinone, Tectochinon, 2-Methyl-9,10-anthraquinone, beta-Methylanthraquinone, 9,10-Anthracenedione, 2-methyl-, 2-Methylanthra-9,10-quinone, Anthraquinone, 2-methyl-, 2-methyl-9,10-anthracenedione, NSC 607, CCRIS 5484, .beta.-Methylanthraquinone, UNII-Q9P233HWAJ, EINECS 201-539-6, Q9P233HWAJ, CHEBI:9427, DTXSID5041439, AI3-15182, 2-Methyl-Anthraquinone, NSC-607, MFCD00001235, CHEMBL21745, METHYLANTHRAQUINONE, 2-, DTXCID3021439, 2-METHYLANTHRAQUINONE [MI], b-methylanthraquinone, 9, 2-methyl-, 2-MAQ, SCHEMBL36822, NSC607, 2-methyl-anthracene-9,10-dione, 2-Methyl anthraquinone, Tectoquinone, BCP33087, HY-N1739, Tox21_302044, BDBM50005894, STL380671, AKOS000400281, FM40592, CAS-84-54-8, NCGC00255621-01, DB-056804, CS-0017415, EU-0067001, M0156, NS00004272, 2-methyl-9,10-dihydroanthracene-9,10-dione, D85134, 2-Methylanthraquinone, technical, >=95% (HPLC), AE-641/00352041, Q22984229, 201-539-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | Ccccccc6)C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08246, P10275, Q16236 |
| Iupac Name | 2-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT279 |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O2 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJWGQARXZDRHCD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -5.673 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.277 |
| Synonyms | 2-methyl-anthraquinone, 2-methyl-anthraquinone (tectoquinone), 2-methylanthraquinone, tectoquinone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O |
| Compound Name | 2-Methylanthraquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.24 |
| 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 | -4.2224595411764705 |
| Inchi | InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3 |
| Smiles | CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=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 Acalypha Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Aeonium Cuneatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Barleria Alluaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Clausena Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Diospyros Sylvatica (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Pulcherrima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 8. Outgoing r'ship
FOUND_INto/from Evodia Rutaecarpa (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Gynochthodes Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lippia Sidoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Lithospermum Canescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Lygodium Flexuosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Morinda Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Morinda Umbellata (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Reference:ISBN:9788172360818 - 17. Outgoing r'ship
FOUND_INto/from Prismatomeris Albidiflora (Plant) Rel Props:Reference:ISBN:9788185042114 - 18. Outgoing r'ship
FOUND_INto/from Psychotria Serpens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Rhinacanthus Nasutus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138 - 22. Outgoing r'ship
FOUND_INto/from Senna Alata (Plant) Rel Props:Reference:ISBN:9788172363178 - 23. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Tecomella Undulata (Plant) Rel Props:Reference:ISBN:9788185042138 - 25. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all