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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
corchorusoside C
682.80
-0.8
7
13
204.83
6
[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
696.60
-1.4
7
17
252.89
12
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
752.70
-0.5
5
18
247.96
15
Kaempferol 3-gentiobioside-7-rhamnoside
756.70
-2.7
12
20
328.35
9
Nostocyclopeptide A1
756.90
1
8
10
261.72
10
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-hydroxy-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
818.90
-0.8
10
17
266.91
10
3-O-[alpha-L-ramnopyranosyl(1 to 2)]-O-[alpha-L-ramnopyranosyl(1 to 4)]-O-beta-D-galactopyranosid(1)]-(25S)-spirost-5-ene-3beta-ol
869.00
1.3
8
16
235.68
7
Amurenoside A
932.80
-0.1
12
23
363.88
13
1-[(3S,8S,9R,10R,12R,13S,14S,15R,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,12,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
959.10
-0.4
7
19
260.21
12
Anguivioside B
971.10
1.1
9
20
299.28
11
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,8R,9R,10R,12R,16R,17S,18S,21S)-16-hydroxy-18-(3-hydroxyprop-1-en-2-yl)-1,2,17-trimethyl-14-oxo-8-prop-1-en-2-yl-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylate
971.10
-0.1
11
20
321.28
12
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
976.90
-0.5
11
24
362.11
16
[(2S,3R,4R,5R,6S)-2-[3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 2-methoxybenzoate
1020.90
-1.1
12
25
382.34
14
[(2S,3R,4R,5S,6S)-2-[3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 2-methoxybenzoate
1036.90
-1.6
13
26
402.57
15
[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
1043.20
2.6
4
20
244.28
17
[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
1059.20
1.6
5
21
264.51
17
Pentakis-(3,4,5-trimethoxybenzoyl)-beta-D-Glucose
1151.10
8.5
0
26
279.18
31
(3I(2),4I+/-)-28-[(O-6-Deoxy-I+/--L-mannopyranosyl-(1a3)-O-[O-I(2)-D-xylopyranosyl-(1a4)-6-deoxy-I+/--L-mannopyranosyl-(1a2)]-6-deoxy-I(2)-D-galactopyranosyl)oxy]-23,28-dioxoolean-12-en-3-yl 2-O-I(2)-D-galactopyranosyl-I(2)-D-glucopyranosiduronic acid
1379.50
-1.8
16
31
485.65
16
Butene, (S)-1-cyano-2-hydroxy-3-
97.12
-0.1
1
2
44.02
2
Malic acid 4-Me ester
148.11
-0.9
2
5
83.83
4
3-Methyl-1-(5-methylfuran-3-yl)butan-1-one
166.22
2.3
0
2
30.21
3
N-[2-(methylamino)ethyl]-N-(1H-pyrrol-3-yl)formamide
167.21
-0.3
2
2
48.13
4
(2S)-2-Ethylhexyl acetate
172.26
3.2
0
2
26.3
7
Verimol J
182.22
1.7
2
3
49.69
3
1-(2-Methoxyphenyl)hexa-2,4-diyn-1-one
198.22
3.2
0
2
26.3
3
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