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Isoengeletin

PubChem CID: 101937309

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Compound Synonyms Isoengeletin, Isoengelitin, 30987-58-7, (2R,3S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one, HY-N9959, AKOS040763217, FS-8370, DA-64535, E80787, Q63395471, (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1
Np Classifier Class Dihydroflavonols
Deep Smiles Occcccc6))[C@H]OcccO)ccc6C=O)[C@H]%10O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O
Heavy Atom Count 31.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 638.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 0.7
Gsk 4 400 Rule False
Molecular Formula C21H22O10
Scaffold Graph Node Bond Level O=C1c2ccccc2OC(c2ccccc2)C1OC1CCCCO1
Prediction Swissadme 0.0
Inchi Key VQUPQWGKORWZII-RPJYBVRZSA-N
Silicos It Class Soluble
Fcsp3 0.3809523809523809
Logs -3.077
Rotatable Bond Count 3.0
Logd 3.768
Synonyms isoengeletin
Esol Class Soluble
Functional Groups CO, CO[C@H](C)OC, cC(C)=O, cO, cOC
Compound Name Isoengeletin
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 7.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.0879130129032264
Inchi InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20+,21-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
Nring 8.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids