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SCFBio, IIT Delhi Hauz Khas, New Delhi

Chemical Library

Physicochemical properties (MW, LogP) of all entries.

Total Rows 105,909
Pages 4,237
BIMP_ID Name Mol Weight LogP HBD HBA TPSA Rotatable Bonds
(2R)-2-[[(1R,2S,6S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
362.33
-3.2
6
10
161.6
4
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
610.60
-0.5
8
15
234.29
7
[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
326.40
3.1
1
4
45.59
4
(1R,4aS,5R,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
464.40
-2.3
6
13
217.74
8
(2R,3S,4R,5R,6S)-2-[(2R)-2-[(1S,2S,2'S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-8-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
979.20
0.2
13
20
327.6
12
3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
756.70
-2.5
12
20
328.35
9
(2S,3S,4R,5R,6S)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-methyl-6-[(1R,2S,4R,5'S,6R,7R,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-4-yl]oxymethyl]oxane-2,3,4,5-tetrol
721.90
2.1
7
12
179.56
5
methyl 2-[(2R,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
366.50
3.2
1
4
54.56
5
(4aR,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
432.40
-3.2
6
12
192.44
7
7-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]-3,4-dihydrochromen-2-one
596.60
2.4
6
12
184.6
8
16-(3,5-Dihydroxyphenyl)-8,17-dimethoxy-9-methyltetracyclo[16.4.0.02,7.010,15]docosa-1(18),2(7),3,5,8,10(15),11,13,19,21-decaene-3,5,13,20-tetrol
528.50
4.6
6
8
139.84
3
7-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydrochromen-2-one
434.40
4.2
3
7
105.45
5
4-[2-[2-(2,4-Dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2,3-dihydro-1-benzofuran-6-yl]ethenyl]benzene-1,3-diol
486.50
4.7
7
8
150.84
4
[(1S,3R,18R,21R,24S,26S)-19,22,23-triacetyloxy-21-(acetyloxymethyl)-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate
825.80
1.6
2
18
246.68
12
[(1S)-15-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbut-2-enoate
498.50
3
1
9
109.75
5
Pinobatol
556.60
2.4
4
10
144.14
12
4-Benzyl-5-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol
334.40
4.7
4
4
80.92
4
Chrysoeriol 6-hexoside (use chrysoeriol_6_glucoside.mol)
434.40
1.2
3
9
116.07
6
(3aS,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol
386.40
0.6
2
8
95.84
2
(4aR,6aR,6aS,6bR,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
472.70
6.9
3
4
77.76
1
2,5-dihydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
612.50
-3.5
12
16
295.36
6
(1S,4aS,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
240.38
3
2
2
40.46
1
[(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
588.90
11.8
2
4
66.76
5
(1R,4S,5R,9S,10R,13S)-13-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
642.70
0.6
8
13
215.83
7
(8S,9R,10R,13R,14S)-17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
410.70
8.7
1
1
20.23
5
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