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Jacareubin

PubChem CID: 5281644

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Compound Synonyms Jacareubin, 3811-29-8, 2H,6H-Pyrano(3,2-b)xanthen-6-one, 5,9,10-trihydroxy-2,2-dimethyl-, 5,9,10-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one, CHEBI:6079, DTXSID80191521, C10074, 2H,6H-Pyrano[3,2-b]xanthen-6-one, 5,9,10-trihydroxy-2,2-dimethyl-, 5,9,10-Trihydroxy-2,2-dimethyl-2H,6H-pyrano(3,2-b)xanthen-6-one, 5,9,10-trihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one, 5,9,10-Trihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one, AC1NQYSV, 5,9,10-trihydroxy-2,2-dimethyl-pyrano(3,2-b)xanthen-6-one, 5,9,10-trihydroxy-2,2-dimethylpyrano(3,2-b)xanthen-6-one, SCHEMBL4742088, CHEMBL1254294, DTXCID20114012, DAA81129, AKOS027325416, DA-74620, HY-114716, CS-0064155, Q27107029, 5,9,10-Trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6(2H)-one, 5,9,10-Trihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one #
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2CC2CC3CCCCC3CC21
Np Classifier Class Plant xanthones
Deep Smiles Occcccc6O))occc6=O))cO)ccc6)OCC=C6))C)C
Heavy Atom Count 24.0
Classyfire Class Benzopyrans
Scaffold Graph Node Level OC1C2CCCCC2OC2CC3OCCCC3CC21
Classyfire Subclass 1-benzopyrans
Isotope Atom Count 0.0
Molecular Complexity 558.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5,9,10-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 3.4
Gsk 4 400 Rule True
Molecular Formula C18H14O6
Scaffold Graph Node Bond Level O=c1c2ccccc2oc2cc3c(cc12)C=CCO3
Prediction Swissadme 0.0
Inchi Key UCLUVPCGXYTYEK-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1666666666666666
Logs -3.643
Rotatable Bond Count 0.0
Logd 2.536
Synonyms jacareubin
Esol Class Moderately soluble
Functional Groups c=O, cC=CC, cO, cOC, coc
Compound Name Jacareubin
Prediction Hob Swissadme 0.0
Exact Mass 326.079
Formal Charge 0.0
Monoisotopic Mass 326.079
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 326.3
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 -4.764351466666666
Inchi InChI=1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3
Smiles CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Xanthones

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