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Rheidin A

PubChem CID: 5320957

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Compound Synonyms Rheidin A, Reidin A, CHEBI:184331, 4,5-dihydroxy-10-oxo-9-(2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl)-9H-anthracene-2-carboxylic acid, 2',4,4',5,5'-Pentahydroxy-7'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid, 9,9',10,10'-Tetrahydro-2',4,4',5,5'-pentahydroxy-7'-methyl-10,10'-dioxo-[9,9'-bianthracene]-2-carboxylic acid
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 173.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2C(C2C3CCCCC3C(C)C3CCCCC32)C2CCCCC12
Np Classifier Class Anthraquinones and anthrones
Deep Smiles CcccO)ccc6)CCcccccc6C=O)cc%10cccc6O)))C=O)O))))))))O)))))))ccC6=O))cO)ccc6)O
Heavy Atom Count 39.0
Classyfire Class Anthracenes
Description Isolated from Turkey rhubarb. Rheidin A is found in green vegetables.
Scaffold Graph Node Level OC1C2CCCCC2C(C2C3CCCCC3C(O)C3CCCCC32)C2CCCCC12
Classyfire Subclass Anthracenecarboxylic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 999.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 4,5-dihydroxy-10-oxo-9-(2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl)-9H-anthracene-2-carboxylic acid
Prediction Hob 0.0
Class Anthracenes
Veber Rule False
Classyfire Superclass Benzenoids
Xlogp 5.3
Superclass Benzenoids
Subclass Anthracenecarboxylic acids and derivatives
Gsk 4 400 Rule False
Molecular Formula C30H20O9
Scaffold Graph Node Bond Level O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21
Prediction Swissadme 0.0
Inchi Key RRIVQXPGYSPESH-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.1
Logs -6.279
Rotatable Bond Count 2.0
Logd 4.445
Synonyms 9,9',10,10'-Tetrahydro-2',4,4',5,5'-pentahydroxy-7'-methyl-10,10'-dioxo-[9,9'-bianthracene]-2-carboxylic acid, Reidin A, 9,9',10,10'-tetrahydro-2',4,4',5,5'-Pentahydroxy-7'-methyl-10,10'-dioxo-[9,9'-bianthracene]-2-carboxylic acid, Reidin a, 2',4,4',5,5'-Pentahydroxy-7'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylate, reidin a
Esol Class Poorly soluble
Functional Groups cC(=O)O, cC(c)=O, cO
Compound Name Rheidin A
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 524.111
Formal Charge 0.0
Monoisotopic Mass 524.111
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 524.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homopolycyclic compounds
Lipinski Rule Of 5 False
Esol -6.747866815384618
Inchi InChI=1S/C30H20O9/c1-11-5-15-23(17-9-13(31)10-21(35)27(17)29(37)25(15)19(33)6-11)22-14-3-2-4-18(32)24(14)28(36)26-16(22)7-12(30(38)39)8-20(26)34/h2-10,22-23,31-35H,1H3,(H,38,39)
Smiles CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Anthracenecarboxylic acids
Np Classifier Superclass Polycyclic aromatic polyketides

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