1,3,6-Trihydroxy-8-methylanthraquinone
PubChem CID: 12309204
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| Compound Synonyms | 1,3,6-Trihydroxy-8-methylanthraquinone, 18499-83-7, DTXSID40487210, 1,3,6-trihydroxy-8-methylanthracene-9,10-dione, desoxyerythrolaccin, SCHEMBL17867367, DTXCID40438020, NCGC00488627-01, 1,3,6-trihydroxy-8-methyl-anthracene-9,10-dione |
|---|---|
| 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 | OcccC)ccc6)C=O)ccC6=O))cO)ccc6)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 | 434.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,6-trihydroxy-8-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEQCMRHFAWAOKU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -5.147 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.661 |
| Synonyms | desoxyerythrolaccin |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | 1,3,6-Trihydroxy-8-methylanthraquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.24 |
| 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 | -3.673088 |
| Inchi | InChI=1S/C15H10O5/c1-6-2-7(16)3-9-12(6)15(20)13-10(14(9)19)4-8(17)5-11(13)18/h2-5,16-18H,1H3 |
| Smiles | CC1=CC(=CC2=C1C(=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 Asphodelus Tenuifolius (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all