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10-Hydroxyaloin A

PubChem CID: 14889736

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Compound Synonyms 10-Hydroxyaloin A, 134863-91-5, HY-N11896A, DA-49055, CS-0889234, 10-beta-d-glucopyranosyl-1,8,10-trihydroxy-3-(hydroxymethyl)-(r)-9(10h)-anthracenone, (10R)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 188.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2C(C2CCCCC2)C2CCCCC12
Np Classifier Class Anthraquinones and anthrones
Deep Smiles OCcccO)ccc6)[C@@]O)[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccC6=O))cO)ccc6
Heavy Atom Count 31.0
Classyfire Class Anthracenes
Scaffold Graph Node Level OC1C2CCCCC2C(C2CCCCO2)C2CCCCC12
Isotope Atom Count 0.0
Molecular Complexity 675.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (10R)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Benzenoids
Xlogp -1.2
Gsk 4 400 Rule False
Molecular Formula C21H22O10
Scaffold Graph Node Bond Level O=C1c2ccccc2C(C2CCCCO2)c2ccccc21
Prediction Swissadme 0.0
Inchi Key WRQPROLXESIJKE-CRZBQJGTSA-N
Silicos It Class Soluble
Fcsp3 0.3809523809523809
Rotatable Bond Count 3.0
Synonyms 10-hydroxyaloin-a
Esol Class Very soluble
Functional Groups CO, COC, cC(c)=O, cO
Compound Name 10-Hydroxyaloin A
Prediction Hob Swissadme 0.0
Exact Mass 434.121
Formal Charge 0.0
Monoisotopic Mass 434.121
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 434.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.8594130129032262
Inchi InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)21(10,30)20-19(29)18(28)16(26)13(7-23)31-20/h1-5,13,16,18-20,22-26,28-30H,6-7H2/t13-,16-,18+,19-,20-,21-/m1/s1
Smiles C1=CC2=C(C(=C1)O)C(=O)C3=C([C@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C3O)CO
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Polycyclic aromatic polyketides

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