2-Methoxystypandrone
PubChem CID: 158739
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| Compound Synonyms | 2-Methoxystypandrone, 85122-21-0, 2-Methoxy-6-acetyl-7-methyljuglone, 6-acetyl-5-hydroxy-2-methoxy-7-methylnaphthalene-1,4-dione, 1,4-Naphthalenedione, 6-acetyl-5-hydroxy-2-methoxy-7-methyl-, CHEMBL322776, 6-acetyl-5-hydroxy-2-methoxy-7-methyl-naphthalene-1,4-dione, DTXSID10234258, CHEBI:169725, HY-N1738, KDA12221, 2-Methoxy-6-acethyl-7-methyljuglone, BDBM50107000, AKOS028108639, FS-9099, DA-60147, CS-0017414, 6-Acetyl-5-hydroxy-2-methoxy-7-methyl-[1,4]naphthoquinone, 6-Acetyl-5-hydroxy-2-methoxy-7-methyl-1,4-naphthoquinone, 6-acetyl-5-hydroxy-2-methoxy-7-methyl-1,4-dihydronaphthalene-1,4-dione, 6-Acetyl-5-hydroxy-2-methoxy-7-methyl-2,3-dihydro-[1,4]naphthoquinone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COC=CC=O)ccC6=O))cccc6O))C=O)C)))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Naphthalenes |
| Description | Isolated from roots of Polygonum cuspidatum (Japanese knotweed). 2-Methoxystypandrone is found in green vegetables. |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q4U254, P00784 |
| Iupac Name | 6-acetyl-5-hydroxy-2-methoxy-7-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Superclass | Benzenoids |
| Subclass | Naphthoquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSHJHOVVYKCJJI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.531 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.702 |
| Synonyms | 2-Methoxy-6-acethyl-7-methyljuglone, 6-Acetyl-5-hydroxy-2-methoxy-7-methyl-1,4-naphthoquinone, 2-Methoxystypandrone, 2-methoxystypandrone |
| Substituent Name | Naphthoquinone, Nitrotoluene, Acetophenone, Aryl alkyl ketone, Aryl ketone, Quinone, M-cresol, Benzoyl, Vinylogous ester, Vinylogous acid, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homopolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC1=CC(=O)ccC1=O, cC(C)=O, cO |
| Compound Name | 2-Methoxystypandrone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 260.24 |
| 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 | -2.7396032105263153 |
| Inchi | InChI=1S/C14H12O5/c1-6-4-8-12(14(18)11(6)7(2)15)9(16)5-10(19-3)13(8)17/h4-5,18H,1-3H3 |
| Smiles | CC1=CC2=C(C(=O)C=C(C2=O)OC)C(=C1C(=O)C)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 Aconitum Seravschanicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Tasiromontanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Adansonia Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aphyllocladus Denticulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aster Sedifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bassia Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dendriopoterium Menendezii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dysoxylum Cumingianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Enceliopsis Argophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Eria Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Flacourtia Jangomas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Justicia Secunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Lavandula Vera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Miliusa Velutina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Neobalanocarpus Heimii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Onobrychis Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Psychotria Stachyoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Senecio Subdentatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Teucrium Yemense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Ventilago Denticulata (Plant) Rel Props:Reference:ISBN:9788172360818