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Andrographidin A

PubChem CID: 13963762

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Compound Synonyms Andrographidin A, Andrographidine A, 113963-37-4, UNII-KD098V596T, KD098V596T, (2S)-7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one, 4H-1-Benzopyran-4-one, 5-(beta-D-glucopyranosyloxy)-2,3-dihydro-7,8-dimethoxy-2-phenyl-, (2S)-, 4H-1-BENZOPYRAN-4-ONE, 5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-7,8-DIMETHOXY-2-PHENYL-, (2S)-, (2S)-7,8-dimethoxy-2-phenyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one, 7,8-dimethoxy-2-phenyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one, 7,8-dimethoxy-2-phenyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one, CHEBI:186955, AKOS040763589, FS-8309, Q27282187, 11363-37-4
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 144.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12
Np Classifier Class Flavanones
Deep Smiles OC[C@H]O[C@@H]OcccOC))ccc6C=O)C[C@H]O6)cccccc6)))))))))))OC)))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 33.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 655.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (2S)-7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 0.7
Gsk 4 400 Rule False
Molecular Formula C23H26O10
Scaffold Graph Node Bond Level O=C1CC(c2ccccc2)Oc2cccc(OC3CCCCO3)c21
Inchi Key HTJQSWAVTHDBPX-PHKHNSMASA-N
Silicos It Class Soluble
Rotatable Bond Count 6.0
Synonyms andrographidine a
Esol Class Soluble
Functional Groups CO, cC(C)=O, cOC, cO[C@@H](C)OC
Compound Name Andrographidin A
Exact Mass 462.153
Formal Charge 0.0
Monoisotopic Mass 462.153
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 462.4
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
Inchi InChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1
Smiles COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

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