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Fimbriol B

PubChem CID: 23900101

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Compound Synonyms fimbriol B, 4-METHOXYPHENANTHRENE-2,3,5-TRIOL, CHEMBL254188, MEGxp0_001291, ACon1_001286, 2,3,5-trihydroxy-4-methoxyphenanthrene, NCGC00180667-01, BRD-K33213665-001-01-9, 152841-84-4
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 69.9
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1CCCCC12
Np Classifier Class Phenanthrenes
Deep Smiles COccO)cO)ccc6ccO)cccc6cc%10
Heavy Atom Count 19.0
Classyfire Class Phenanthrenes and derivatives
Scaffold Graph Node Level C1CCC2C(C1)CCC1CCCCC12
Classyfire Subclass Phenanthrols
Isotope Atom Count 0.0
Molecular Complexity 321.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 4-methoxyphenanthrene-2,3,5-triol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 3.3
Gsk 4 400 Rule True
Molecular Formula C15H12O4
Scaffold Graph Node Bond Level c1ccc2c(c1)ccc1ccccc12
Prediction Swissadme 0.0
Inchi Key XXYVUERYPGSDCY-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0666666666666666
Logs -3.792
Rotatable Bond Count 1.0
Logd 2.966
Synonyms fimbriol b
Esol Class Moderately soluble
Functional Groups cO, cOC
Compound Name Fimbriol B
Prediction Hob Swissadme 0.0
Exact Mass 256.074
Formal Charge 0.0
Monoisotopic Mass 256.074
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 256.25
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 -4.005956557894737
Inchi InChI=1S/C15H12O4/c1-19-15-13-9(7-11(17)14(15)18)6-5-8-3-2-4-10(16)12(8)13/h2-7,16-18H,1H3
Smiles COC1=C2C(=CC(=C1O)O)C=CC3=C2C(=CC=C3)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Phenanthrenoids