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Cinchonain Ia

PubChem CID: 442675

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Compound Synonyms cinchonain Ia, 85081-24-9, cinchonain Ib, (-)-Cinchonain IA, Cinchonain 1a, XAW49PG8E7, (2R,3R,10R)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one, UNII-XAW49PG8E7, CHEBI:3702, (2R,3R,10R)-2,10-Bis(3,4-dihydroxyphenyl)-3,4,9,10-tetrahydro-3,5-dihydroxy-2H,8H-benzo(1,2-b:3,4-b')dipyran-8-one, 2H,8H-Benzo[1,2-b:3,4-b']dipyran-8-one, 2,10-bis(3,4-dihydroxyphenyl)-3,4,9,10-tetrahydro-3,5-dihydroxy-, (2R,3R,10R)-, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-8-one, 2,10-bis(3,4-dihydroxyphenyl)-3,4,9,10-tetrahydro-3,5-dihydroxy-, (2R-(2alpha,3alpha,10alpha))-, DTXSID00440220, DTXSID40331901, C24H20O9, CHEMBL251476, SCHEMBL1769333, DTXCID60391042, Cinchona-1a\, (-)-Chinchonain IA, LMPK12020084, AKOS040762687, 2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-8-ONE, 2,10-BIS(3,4-DIHYDROXYPHENYL)-3,4,9,10-TETRAHYDRO-3,5-DIHYDROXY-, (2R-(2.ALPHA.,3.ALPHA.,10.ALPHA.))-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 157.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CCC3CCC(C4CCCCC4)CC3C2C(C2CCCCC2)C1
Np Classifier Class Flavan-3-ols
Deep Smiles O=COcccO)ccc6[C@H]C%10)cccccc6)O))O)))))))O[C@@H][C@@H]C6)O))cccccc6)O))O
Heavy Atom Count 33.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)C2C(CCC3CCC(C4CCCCC4)OC32)O1
Classyfire Subclass Flavans
Isotope Atom Count 0.0
Molecular Complexity 718.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (2R,3R,10R)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.2
Gsk 4 400 Rule False
Molecular Formula C24H20O9
Scaffold Graph Node Bond Level O=C1CC(c2ccccc2)c2c(ccc3c2OC(c2ccccc2)CC3)O1
Prediction Swissadme 0.0
Inchi Key LKCOZWLUAKSRQM-UMAWSMADSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2083333333333333
Logs -4.233
Rotatable Bond Count 2.0
Logd 1.315
Synonyms cinchonain ib
Esol Class Moderately soluble
Functional Groups CO, cO, cOC, cOC(C)=O
Compound Name Cinchonain Ia
Prediction Hob Swissadme 0.0
Exact Mass 452.111
Formal Charge 0.0
Monoisotopic Mass 452.111
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 452.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.327809363636365
Inchi InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1
Smiles C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

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