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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,3R,4S,4aS,10bS)-3,8,10-trihydroxy-9-methoxy-6-oxo-4-(3,4,5-trihydroxybenzoyl)oxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trihydroxybenzoate
632.50
0.8
9
17
279.43
8
[(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
585.70
2.2
1
9
95.92
10
[(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
599.80
2.6
1
9
95.92
11
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
580.50
-1.3
9
15
249.2
7
[(10R,11R,12R,15R)-3,4,5,12,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-11-yl] 3,4,5-trihydroxybenzoate
934.60
0.9
15
26
452
3
(1S,6S,8S)-1,5-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-4-en-3-one
218.33
3.4
0
1
17.07
1
Jatrophane 3
807.90
4.8
2
15
211.15
15
[(2R,3S,4S,5R,6S)-6-[[(1R,3R,6S,8S,9S)-9-(benzoyloxymethyl)-8-hydroxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
584.60
0.2
4
12
178.28
10
Nudicaucin A
897.10
1.3
10
17
274.75
9
Nudicaucin B
913.10
2.6
10
17
274.75
9
Vaccaroside E
1423.50
-1.8
16
33
511.95
19
(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1425.50
-1.6
17
33
515.11
19
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1407.50
-1.1
15
32
491.72
19
(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1409.50
-1
16
32
494.88
19
[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
830.80
-1.9
11
21
322.67
17
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
830.80
-1.9
11
21
322.67
17
(4R,4'R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one
340.40
3.1
0
5
61.2
1
(2S,3'R,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one
342.40
3.1
1
5
68.9
1
(Z)-5-[(5R,6S,7S,8R,9R,10R,13S,17S)-6-acetyloxy-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hex-4-enoic acid
498.60
5.1
2
6
100.9
6
[(5R,7R,8R,9R,10R,13S,17S)-17-[(2S)-5-hydroxyhexan-2-yl]-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
484.70
5.4
1
5
80.67
6
2',3-Dihydroxy-5-methoxy-2,5',6-tri(4-hydroxybenzyl)-bibenzyl
562.60
8.1
5
6
110.38
10
(1S,3R,8R,11S,12S,15R,16R)-15-(5-hydroxy-6-methylhept-1-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
440.70
8.4
1
2
37.3
5
4-[(4-Hydroxyphenyl)methyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol
364.40
5.3
2
4
58.92
7
Arundinin
350.40
5
3
4
69.92
6
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
520.50
-2.2
8
14
225.06
11
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