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7-Hydroxyemodin

PubChem CID: 12548

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Compound Synonyms 7-Hydroxyemodin, 10228-40-7, UNII-S6J25O71RB, CCRIS 5310, S6J25O71RB, 1,2,3,8-tetrahydroxy-6-methylanthracene-9,10-dione, 1,2,3,8-Tetrahydroxy-6-methylanthraquinone, DTXSID80144855, 9,10-Anthracenedione, 1,2,3,8-tetrahydroxy-6-methyl-, ANTHRAQUINONE, 1,2,3,8-TETRAHYDROXY-6-METHYL-, 2-hydroyemodin, DTXCID5067346, NS00094792, E88845, Q27288733, 1,2,3,8-tetrahydroxy-6-methyl-anthracene-9,10-dione
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 115.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2C(C)C2CCCCC12
Np Classifier Class Anthraquinones and anthrones
Deep Smiles CcccO)ccc6)C=O)ccC6=O))cO)ccc6)O))O
Heavy Atom Count 21.0
Classyfire Class Anthracenes
Scaffold Graph Node Level OC1C2CCCCC2C(O)C2CCCCC12
Classyfire Subclass Anthraquinones
Isotope Atom Count 0.0
Molecular Complexity 463.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,2,3,8-tetrahydroxy-6-methylanthracene-9,10-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 2.4
Gsk 4 400 Rule True
Molecular Formula C15H10O6
Scaffold Graph Node Bond Level O=C1c2ccccc2C(=O)c2ccccc21
Prediction Swissadme 0.0
Inchi Key OWKHJRBCPBBUGG-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0666666666666666
Logs -3.599
Rotatable Bond Count 0.0
Logd 1.685
Synonyms 2-hydroxyemodin, alaternin
Esol Class Soluble
Functional Groups cC(c)=O, cO
Compound Name 7-Hydroxyemodin
Prediction Hob Swissadme 0.0
Exact Mass 286.048
Formal Charge 0.0
Monoisotopic Mass 286.048
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 286.24
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 -3.5243389428571428
Inchi InChI=1S/C15H10O6/c1-5-2-6-10(8(16)3-5)14(20)11-7(12(6)18)4-9(17)13(19)15(11)21/h2-4,16-17,19,21H,1H3
Smiles CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)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