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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
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1119.20
1.4
14
24
391.2
13
I(2)-D-Glucopyranosiduronic acid, (3I(2),16I(2))-28-(I(2)-D-glucopyranosyloxy)-16-hydroxy-28-oxoolean-12-en-3-yl 3-O-I(2)-D-galactopyranosyl-
973.10
2.1
12
20
332.28
10
I(2)-D-Glucopyranosiduronic acid, (3I(2),16I(2))-28-(I(2)-D-glucopyranosyloxy)-16-hydroxy-28-oxoolean-12-en-3-yl O-I(2)-D-galactopyranosyl-(1a3)-O-[I(2)-D-glucopyranosyl-(1a2)]-
1135.20
0.5
15
25
411.43
13
I(2)-D-Glucopyranosiduronic acid, (3I(2),21I(2))-28-(I(2)-D-glucopyranosyloxy)-21-hydroxy-28-oxoolean-12-en-3-yl O-I(2)-D-galactopyranosyl-(1a3)-O-[I(2)-D-glucopyranosyl-(1a2)]-
1135.20
-0.2
15
25
411.43
13
(6R,6aS,11R,11aS)-6-(2,4-dihydroxyphenyl)-11-(3,5-dihydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol
486.50
4
7
8
150.84
2
(1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-1-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
514.50
4.8
6
8
139.84
5
(1S,4'R,6S,10S,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
397.80
-0.4
1
7
85.3
3
(1S,12R,13Z,18S)-13-ethylidene-9,15-diazapentacyclo[10.5.2.02,11.03,8.015,18]nonadeca-2(11),3,5,7,9-pentaen-1-ol
292.40
1.8
1
3
36.36
0
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
648.80
3.3
7
10
177.14
5
1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one
248.32
0.8
2
3
57.53
0
4-[[(3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-methyloxolan-3-yl]methyl]-2-methoxyphenol
344.40
3.6
2
5
68.15
5
(10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide
549.60
2.6
2
9
116.15
6
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-methylpropoxy)oxane-3,4,5-triol
368.38
-2.5
6
10
158.3
7
2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
296.23
0.4
4
8
141.36
7
3-Hydroxy-9-methoxy-1,4,7,10-tetramethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
358.30
4.1
2
7
102.29
2
(5R,8R,9R,10R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
474.70
6.6
2
4
66.76
5
(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
458.70
7.2
2
3
57.53
5
(5R,8S,19R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
650.80
1.4
3
12
151.6
5
Methylguanidine
73.10
-1.3
2
1
64.4
0
[(1S,2S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-methoxycyclohex-3-en-1-yl]methyl benzoate
398.40
2.1
2
7
102.29
8
2-O-Acetylzeylenone
424.40
2.4
1
8
116.2
9
(1S,2S,3S,9S,10S,17S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
906.90
9.1
10
12
220.76
6
[(1'R,3'R,4'R,5'R,6'R,12'S,13'S,16'R,18'S,21'R)-18'-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
718.90
3.9
3
12
162.74
6
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
809.00
5.4
7
13
204.83
11
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]phenoxy]oxan-2-yl]methoxy]propanoic acid
680.60
-1.2
9
18
292.57
11
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