Common name
validamycin
Formula
C20H35NO13
CAS
37248-47-8
IUPAC name
(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-hydroxymethyl-4-[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-hydroxymethylcyclohex-2-enylamino]cyclohexyl ?-D-glucopyranoside
SMILES
C1=C(CO)[C@H]([C@@H]([C@H]([C@H]1N[C@H]1C[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
INCHI
InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1
Physicochemical Properties
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Lipophilicity
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Geometric
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Electrostatic
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Flexibility
Num. Rot. bonds: 7
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Fungicide-likeness scores
The higher the score, the better the fungicide-likeness
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