1,3,6-Trihydroxy-2-methylanthracene-9,10-dione
PubChem CID: 5319801
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| Compound Synonyms | 6-Hydroxyrubiadin, 87686-86-0, 1,3,6-trihydroxy-2-methylanthracene-9,10-dione, CHEBI:69519, 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone, 1,3,6-Trihydroxy-2-methyl-9,10-anthracenedione, 1,3,6-Trihydroxy-2-methylanthraquinone, 2-Methyl-1,3,6-trihydroxy-9,10-anthraquinone, 2-Methyl-1,3,6-trihydroxyanthraquinone, 1,3,6-trihydroxy-2-methylanthraquinone, 9,10-Anthracenedione, 1,3,6-trihydroxy-2-methyl-, CHEMBL251491, SCHEMBL22719980, DTXSID701257045, HY-N2714, MDA68686, AKOS028108773, FS-9124, DA-49935, CS-0023190, E88682, 2-methyl-1,3,6-trihydroxy-9,10-anthraquinone, Q27137858 |
|---|---|
| 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 | Occcccc6)C=O)ccC6=O))cO)ccc6)O))C |
| 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 |
| Uniprot Id | n.a. |
| Iupac Name | 1,3,6-trihydroxy-2-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 | JKJVBHYKKRDSPP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -4.075 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.364 |
| Synonyms | 2-methyl-1,3,6-trihydroxy-9,10-anthraquinone |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | 1,3,6-Trihydroxy-2-methylanthracene-9,10-dione |
| 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/c1-6-11(17)5-10-12(13(6)18)15(20)8-3-2-7(16)4-9(8)14(10)19/h2-5,16-18H,1H3 |
| Smiles | CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)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 Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rubia Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all