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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,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxan-4-one
293.27
0.3
4
6
112.01
3
(1R,2S,5S,6S,9R,12S,13R,16S)-7-hydroxy-N,N,6,13-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
358.60
4.4
1
3
26.71
1
(1S,2S,5S,6S,9R,12S,13R,16S,17R,18R,20R)-16-(dimethylamino)-6,7,13,17-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosane-18,20-diol
404.60
3.7
2
4
46.94
1
Corydine
341.40
2.6
1
5
51.16
3
Betulin caffeate
604.90
10.2
3
5
86.99
6
(1R,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-4,5-dimethoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one
394.50
0.4
1
5
62.24
3
(1S,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-4,5-dimethoxy-16-oxido-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one
410.50
-0.2
1
5
82.06
3
(1S,2R,5R,8S,9S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,9-diol
238.37
2.8
2
2
40.46
0
(1S,4R,5R,8S,13S,14R,17S,18R)-4,5,9,9,13,18-hexamethyl-21-propan-2-yl-22,23,24-trioxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane
458.70
9.7
0
3
27.69
1
[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate
512.70
6.3
0
5
65.13
4
(1S,4S,5R,9R,10R,11S,13S,14S,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylic acid
350.40
1.9
3
5
86.99
1
10-Hydroxymyristic acid methyl ester
258.40
4.5
1
3
46.53
13
methyl (2S,6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate
482.60
5.6
0
5
77.51
7
[(2R,3S,4R,5R,6S)-6-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
396.30
-0.7
5
10
166.89
4
(2R,3S)-3-(3-hydroxy-5-methoxyphenyl)-3-methoxypropane-1,2-diol
228.24
-0.1
3
5
79.15
5
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2,4,6-trihydroxy-1-benzofuran-3-one
304.25
1.8
5
7
127.45
2
(1R,2S,5R,8S,9R,15S,17R,18S,21S,24R,26S,27R)-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,13-diene-4,10,22,29-tetrone
526.50
-0.2
2
10
145.66
0
(Z)-Rhaponticin
420.40
0.5
6
9
149.07
6
Ethyl 2-hydroxy-2-methylbutanoate
146.18
0.9
1
3
46.53
4
(1R,2S,3S,5S,8S,9S,10S,11R,15S,16R)-3,9,10,15-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
394.50
-0.1
4
7
116.45
1
[(1R,2S,4S,6R,9R,13S,16S,17S)-10,10,17-trimethyl-3-methylidene-8-oxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecan-2-yl] acetate
374.50
2.8
0
5
61.83
2
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
756.70
-3.6
13
20
339.35
8
Maclurin 3-C-I(2)-glucoside
424.40
-0.4
9
11
208.37
4
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(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-3,4-dihydroxyoxane-2-carboxylic acid
927.10
3.6
10
17
274.75
8
3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1(or 2)-cyclohexen-1-yl)-
206.32
3.2
0
1
17.07
2
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