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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
(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
504.60
-1.8
6
11
175.37
8
(4R)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
504.60
-1.2
6
11
175.37
9
2,2,4-trimethyl-3-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-3-en-1-one
504.60
-2.1
6
11
175.37
8
3-[(3R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one
504.60
-1.1
6
11
175.37
9
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxychromen-4-one
486.40
-1.5
7
13
208.74
5
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-hydroxy-2-(4-hydroxyphenyl)ethyl ester, [R-(E)]-
330.30
2.3
3
6
96.22
7
3-O-Feruloyl-6 inverted exclamation marka-O-(4-O-|A-D-glucopyranosylferuloyl)sucrose
856.80
-2.2
11
22
339.74
18
[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate
636.60
0
8
16
255.27
8
cyclo[Asp-Ile-Ser-Ile-Tyr-Tyr-Pro-Gly]
909.00
1.6
11
13
322
11
cyclo[Ala-Val-Pro-Met(O)-Tyr-Gly-Thr-Val]
835.00
0.1
9
12
300.75
8
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
957.10
3.6
10
20
325.96
14
(1S,6S,8R,12R)-6,12-dihydroxy-4-(methoxymethyl)-8,12-dimethyl-2,14-dioxatricyclo[6.5.1.01,5]tetradec-4-ene-3,9-dione
326.34
-1.4
2
7
102.29
2
(1S,4R,8R,10R)-1-benzoyl-4-(2-hydroxypropan-2-yl)-11,11-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
518.70
6.7
1
5
80.67
7
3-Benzoyl-4-(3-methyl-3h-imidazol-4-ylmethyl)-dihydro-furan-2-one
284.31
1.8
0
4
61.19
4
3-Hydroxymethyl-4-(3-methyl-3h-imidazol-4-yl)-1-phenyl-butan-1-one
258.32
1.2
1
3
55.12
6
3-[(3-Methylimidazol-4-yl)methyl]-1-phenylbut-3-en-1-one
240.30
2.7
0
2
34.89
5
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl butanoate
532.50
1.7
5
12
185.35
9
(1S,5R,6S,7S,10R)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene
204.35
4.5
0
0
0
1
(3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexene-1-carboxylic acid
306.27
-3.3
6
9
156.91
3
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
462.40
-1.9
8
12
198.76
7
(2R,3R,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
448.40
-2.9
8
12
198.76
7
(1S,3R,4R,5R)-4-(3-carboxypropanoyloxy)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxycyclohexane-1-carboxylic acid
616.50
1.5
7
15
254.65
14
(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
393.50
-0.2
4
6
93.39
3
methyl (1R,2S,3S)-2,3-bis(7-methoxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate
414.40
3.3
0
8
81.68
6
(E)-3-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-en-1-one
506.70
7.3
1
5
64.99
8
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