Rhein-9-anthrone
PubChem CID: 119396
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| Compound Synonyms | Rheinanthrone, Rhein-9-anthrone, 480-09-1, 4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid, UNII-0YQK3WBH32, NSC 658580, NSC-658580, 0YQK3WBH32, CHEMBL421615, 2-Anthracenecarboxylicacid, 9,10-dihydro-4,5-dihydroxy-10-oxo-, 4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid, DTXSID10197374, 2-Anthracenecarboxylic acid, 9,10-dihydro-4,5-dihydroxy-10-oxo-, NSC658580, 4,5-Dihydroxy-10-oxo-9,10-dihydro-2-anthracenecarboxylic acid, 1,8-DIHYDROXY-9-ANTHRONE-3-CARBOXYLIC ACID, 9,10-Dihydro-4,5-dihydroxy-10-oxo-2-anthroic acid, 8CI, 2-ANTHROIC ACID, 9,10-DIHYDRO-4,5-DIHYDROXY-10-OXO-, 9,10-DIHYDRO-4,5-DIHYDROXY-10-OXO-2-ANTHRACENECARBOXYLIC ACID, Monorheinanthron, SCHEMBL12774642, DTXCID20119865, CHEBI:174546, BDBM50060855, DB13175, FR165630, NCI60_020625, NS00068701, Q16888506, 4,5-Dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylate, 4,5-Dihydroxy-10-oxo-9,10-dihydro-anthracene-2-carboxylic acid |
|---|---|
| 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 | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | Occcccc6C=O)ccC6)cccc6O)))))))))))C=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Anthracenes |
| Description | Production from Rheum subspecies Rheinanthrone is found in green vegetables. |
| Scaffold Graph Node Level | OC1C2CCCCC2CC2CCCCC21 |
| Classyfire Subclass | Anthracenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Superclass | Benzenoids |
| Subclass | Anthracenecarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2Cc2ccccc21 |
| Inchi Key | OZFQHULMMDWMIV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 9,10-Dihydro-4,5-dihydroxy-10-oxo-2-anthroic acid, 8CI, Rhein-9-anthrone, Rheinanthrone, 9,10-dihydro-4,5-Dihydroxy-10-oxo-2-anthroic acid, 8ci, 4,5-Dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylate, 9,10-Dihydro-4,5-dihydroxy-10-oxo-2-anthroic acid, 8ci, (3b,4a,5a)-4,14-Dimethylergosta-9(11),24(28)-dien-3-ol, (3Β,4α,5α)-4,14-dimethylergosta-9(11),24(28)-dien-3-ol, rhein anthrone |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cC(c)=O, cO |
| Compound Name | Rhein-9-anthrone |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H10O5/c16-10-3-1-2-7-4-8-5-9(15(19)20)6-11(17)13(8)14(18)12(7)10/h1-3,5-6,16-17H,4H2,(H,19,20) |
| Smiles | C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=C(C=C3O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anthracenecarboxylic acids |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Reference:ISBN:9788171360536