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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
2,3-Dipalmitoyl-sn-glycerol
568.90
14
1
5
72.83
34
methyl (E)-2-[(2S,3S,7aR,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
414.50
2.3
1
7
80.59
6
(1S,3R,7R,10S,12S,13R,15R,17S,18R,21R,22S,23S,25S,29S)-12,18-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
560.60
-0.2
2
11
154.89
0
(1S,3R,7R,10S,15R,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone
542.60
0.7
1
10
134.66
0
[(5R,6R,7S,8R,11R,12S,14R,15S,16R)-5,14-diacetyloxy-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]methyl acetate
662.90
5.5
1
8
111.24
11
methyl (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-[(4-hydroxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
648.90
9.6
1
7
99.13
9
(2R,3R,7R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-2-methoxyethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-diol
394.50
2.3
3
5
79.15
4
Tenacissoside B
995.20
2.7
5
19
257.19
16
Tenacissoside A
955.10
1.5
5
19
257.19
15
CID 102187096
334.40
3.2
1
4
55.76
0
[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate
546.50
1.4
4
13
191.42
9
[(2R,3R,4S,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate
546.50
1.4
4
13
191.42
9
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] acetate
504.40
1.4
5
12
185.35
7
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl (E)-but-2-enoate
530.50
1.7
5
12
185.35
8
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-diacetyloxy-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(3-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1275.40
-0.3
12
28
429.64
20
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1173.30
0.2
13
25
397.27
15
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-8a-(acetyloxymethyl)-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1303.40
-0.4
13
29
449.87
20
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1261.40
-0.4
14
28
443.8
18
5-Hydroxy-8,9-dimethoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
422.50
6
1
6
78.13
4
(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
382.40
-0.5
5
7
127.45
1
1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-3,11-dioxanaphth[2,1-e]azulene-10,12-dione
312.40
4.1
0
4
56.51
0
Emetine
480.60
4.7
1
6
52.19
7
(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,13-diol
472.70
7.8
2
3
49.69
1
(1R,3R,4R,6S,9S)-4-hydroxy-9-(hydroxymethyl)-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-8-one
376.36
-2.7
6
10
166.14
4
(1S,13S,17S,19S)-9,13-dihydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
453.50
3.2
2
7
88.46
2
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