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[3,5-dihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-4-yl] 3,4,5-trihydroxybenzoate

Formula:C36H28O16 Mutagenic:low Tumorigenic:none Reproductive Effective:none [3,5-dihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-4-yl] 3,4,5-trihydroxybenzoate is not a drug-like molecule.
MolName[3,5-dihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-4-yl] 3,4,5-trihydroxybenzoate
MolecularFormulaC36H28O16
SmilesOC(C1)C(C(C(C2=C3O)=CC([C@H]([C@@H](C4)O)Oc5c4c(O)cc(O)c5)=CC3=O)=CC(O)=C2OC(c(cc2O)cc(O)c2O)=O)Oc2c1c(O)cc(O)c2
InChIInChI=1S/C36H28O16/c37-14-5-20(39)18-10-25(44)33(50-28(18)7-14)12-1-16-17(34-26(45)11-19-21(40)6-15(38)8-29(19)51-34)9-27(46)35(30(16)32(48)24(43)2-12)52-36(49)13-3-22(41)31(47)23(42)4-13/h1-9,25-26,33-34,37-42,44-47H,10-11H2,(H,43,48)/t25-,26?,33-,34?/m1
InChIKCKDOBTPKUHSESZ-MALJIYBWSA-N
TotalMolweight716.602
Molweight716.602
MonoisotopicMass716.13774
CLogP1.9149
CLogS-3.851
H Acceptors16
H Donors11
TotalSurfaceArea471.62
Relative PSA0.42445
PolarSurfaceArea284.36
Druglikeness1.7767
Mutageniclow
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.34615
Fragments1
Non HAtoms52
NonCHAtoms16
Electronegative Atoms16
StereoCenters4
Rotatable Bond5
Rings Closures7
Small Rings7
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms20
Symmetricatoms3
StereoConunknown chirality

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