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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
(2S)-4-[(2S)-2-hydroxy-7-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
596.90
8.8
4
7
116.45
26
Lycoperoside A
1092.20
-1.1
13
24
364.16
13
[(1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl] acetate
1092.20
-1.1
13
24
364.16
13
[(1R,2S,3'S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl] acetate
1092.20
-1.1
13
24
364.16
13
(1R,2S,3R,5S,6R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-azabicyclo[3.2.1]octane-1,2,6-triol
337.32
-4
8
10
172.1
3
[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethylamino]-methyl-oxoazanium
415.37
-3.8
8
13
210.64
8
methyl-oxo-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethylamino]azanium
415.37
-4.4
8
13
210.64
8
(1S,2S,5R,8R)-1,4,4-trimethyltricyclo[6.3.1.02,5]dodecan-8-ol
222.37
4
1
1
20.23
0
Eburnamine
296.40
3
1
2
28.4
1
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,18S,20S,23S)-18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
868.10
0.8
9
16
240.69
7
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,18S,20S,23S)-18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
884.10
0.8
10
17
260.92
8
[(3aR,5S,5aS,7S,8R,8aS,9aR)-8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-7-yl] acetate
350.40
2.8
0
6
78.9
4
[(9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
456.70
9.7
0
2
26.3
8
(3S,9R,10S,13R,14R,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
410.70
8.4
1
1
20.23
5
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
536.70
0.9
5
9
145.91
4
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
446.60
3.5
2
5
75.99
0
2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14S,18R)-5',7,9,13-tetramethyl-16-oxospiro[5,17-dioxapentacyclo[10.7.0.02,9.04,8.014,18]nonadecane-6,2'-oxane]-13-yl]acetic acid
460.60
4.7
1
6
82.06
2
Phthalic acid
166.13
0.7
2
4
74.6
2
6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-ol
608.70
6.1
1
8
72.86
3
(3R,5R,8R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4,5,6,7,8-hexahydroazulen-1-one
234.33
2.4
1
2
37.3
1
(1R,5R,6S,10S,11S,14S)-11-hydroxy-3,14-dimethyl-9-methylidene-6-prop-1-en-2-yl-13-oxatetracyclo[9.4.0.01,14.05,10]pentadec-3-ene-2,12-dione
328.40
2.4
1
4
63.6
1
Calystegine C2
191.18
-3.4
6
6
113.18
0
(2S)-2-methyl-4-[(2R,10S,13R)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one
638.90
8.2
4
8
125.68
25
(1R,2S,5R,6S,11S,14R,15R,18S,19S)-6,10,10,14,15,20,20-heptamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosane
426.70
9.5
0
1
9.23
0
2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]prop-2-en-1-ol
426.70
10.2
1
1
20.23
2
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