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(inverted exclamation markA)-Hydnocarpin

PubChem CID: 11213425

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Compound Synonyms (+/-)-Hydnocarpin, ( inverted exclamation markA)-Hydnocarpin, 298704-61-7, CHEMBL91638, HY-N10986, AC-34108, DA-69000, CS-0638094
Topological Polar Surface Area 135.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 771.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
Prediction Hob 1.0
Xlogp 3.3
Molecular Formula C25H20O9
Prediction Swissadme 0.0
Inchi Key NMICSFNNFDNGEL-ILBGXUMGSA-N
Fcsp3 0.16
Logs -4.67
Rotatable Bond Count 4.0
Logd 2.842
Compound Name (inverted exclamation markA)-Hydnocarpin
Prediction Hob Swissadme 0.0
Exact Mass 464.111
Formal Charge 0.0
Monoisotopic Mass 464.111
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 464.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.490364729411765
Inchi InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-10,23,25-29H,11H2,1H3/t23-,25-/m1/s1
Smiles COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O
Nring 5.0
Defined Bond Stereocenter Count 0.0