Rubiadin 1-methyl ether
PubChem CID: 96191
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| Compound Synonyms | Rubiadin 1-methyl ether, 7460-43-7, Rubiadin-1-methyl ether, 3-hydroxy-1-methoxy-2-methylanthracene-9,10-dione, 3-Hydroxy-1-methoxy-2-methylanthraquinone, MK2IXH6AUE, 3-Hydroxy-1-methoxy-2-methyl-anthraquinone, NSC-59063, NSC 59063, DTXSID80225572, 9,10-Anthracenedione, 3-hydroxy-1-methoxy-2-methyl-, ANTHRAQUINONE, 3-HYDROXY-1-METHOXY-2-METHYL-, 3-HYDROXY-1-METHOXY-2-METHYL-9,10-ANTHRACENEDIONE, MFCD12031637, UNII-MK2IXH6AUE, NCIOpen2_002551, CHEMBL3921530, SCHEMBL16227041, DTXCID10148063, HY-N1956, NSC59063, AKOS015897180, AC-34253, MS-23789, 1-Methoxy-2-methyl-3-hydroxy-anthrachinon, CS-0018274, F17682, AO-229/21213030, 3-hydroxy-1-methoxy-2-methyl-anthracene-9,10-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COccC=O)cccccc6C=O)c%10ccc%14C))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-hydroxy-1-methoxy-2-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTBUBTCXACOEEC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -5.011 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.822 |
| Synonyms | rubiadin 1-methyl ether, rubiadin, 1-methyl ether, rubiadin-1-methyl ether, rubiadin-1-methylether |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | Rubiadin 1-methyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.26 |
| 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 | -3.6767616 |
| Inchi | InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3 |
| Smiles | CC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=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 Artemisia Salsoloides (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Croton Steenkampianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Daphne Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eriostemon Brucei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Garcinia Cantleyana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Gynochthodes Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hymenodictyon Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Knoxia Valerianoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lonicera Korolkowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Melilotus Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19169204 - 12. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19169204 - 13. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 14. Outgoing r'ship
FOUND_INto/from Morinda Umbellata (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Portulaca Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Prismatomeris Albidiflora (Plant) Rel Props:Reference:ISBN:9788185042114 - 17. Outgoing r'ship
FOUND_INto/from Pteris Aquilina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Rhynchotechum Vestitum (Plant) Rel Props:Reference:ISBN:9788185042145