Pachybasin
PubChem CID: 164982
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| Compound Synonyms | PACHYBASIN, 2549-78-2, 1-hydroxy-3-methylanthracene-9,10-dione, 1-Hydroxy-3-methylanthraquinone, 9,10-Anthracenedione, 1-hydroxy-3-methyl-, W9FS8QF9ZX, 1-Hydroxy-3-methyl-9,10-anthracenedione, 1-hydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione, DTXSID80180177, UNII-W9FS8QF9ZX, SCHEMBL7624909, CHEMBL2229888, 1-hydroxy-3-methyl-anthraquinone, CHEMBL-2229888, DTXCID90102668, CHEBI:202083, CAA54978, HY-N7307, AKOS022660296, BS-1311, DB-291432, CS-0113230, EN300-25893672 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| 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 | CcccO)ccc6)C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-3-methylanthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O3 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | AFHWNNJNTNLCQF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1-hydroxy-3-methylanthraquinone, pachybasin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | Pachybasin |
| Exact Mass | 238.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 238.24 |
| 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 |
| Inchi | InChI=1S/C15H10O3/c1-8-6-11-13(12(16)7-8)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=CC=CC=C3C2=O |
| 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 Digitalis Lanata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Rheum Moorcroftianum (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042114