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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
(4E,6S,7R,12E)-tetradeca-4,12-dien-8,10-diyne-1,6,7-triol
234.29
1
3
3
60.69
6
(2R,3R,4S,5R,6R)-2-[(4E,6R,7S,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
396.40
-0.6
6
8
139.84
9
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4R,5S,6S)-6-[(4E,6S,7S,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
558.60
-2.7
9
13
218.99
12
(1S,4aS,6S,7R,7aR)-6-hydroxy-7-methyl-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
376.36
-1.7
6
10
166.14
4
(2S,3R,6S,8S,9R,10R,12R,13S,16S,22S,26R)-9,13-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one
619.80
3.9
4
7
124.54
1
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
1075.20
-0.3
13
22
353.9
12
bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2-[(2S)-butan-2-yl]-2,3-dihydroxybutanedioate
742.70
-1.1
10
18
291.82
17
(2R)-2-methyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
261.27
-1.1
4
7
123.17
4
(8S)-3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-4-one
370.40
2.7
4
7
120.36
2
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
594.50
-1.1
9
15
249.2
6
[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
756.70
-1.7
11
19
304.21
14
[(1S,4aS,6S,7R,7aS)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
476.50
1.7
4
9
142.75
11
[(1S,4aS,6S,7R,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
476.50
1.7
4
9
142.75
11
(2R,5S,11S,14R)-11-(hydroxymethyl)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid
873.90
0.3
10
12
306.7
10
(1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
488.70
4.8
4
5
97.99
1
[(1R,2S,3'R,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl] acetate
1092.20
-1.1
13
24
364.16
13
[(1R,2S,3'S,4S,4'R,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethyl-4'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl] acetate
1270.40
-3.6
17
30
463.54
16
Lycoperoside H
1050.20
-1.6
14
23
358.09
11
[(1S,12S,13R,16S,17R,18S)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol
340.50
2.3
1
3
37.63
1
(3R)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisochromen-1-one
492.50
1.1
4
11
153.37
7
(2R,3S,4R,5S,6S)-2-[4-[(3R,3aS,6R,6aS)-6-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
596.60
-0.3
6
14
195.22
9
methyl (1S,4aS,6S)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate
388.40
-2.6
5
10
155.14
5
Gal(a1-4)a-Alt
342.30
-4.7
8
11
189.53
4
(2S,3S,4R,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol
463.40
6
10
169.6
5
(2S,3S,4R,5R,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol
639.60
9
15
248.75
8
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