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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,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
594.60
-3.1
10
16
257.68
10
[(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trimethoxyphenoxy)oxan-3-yl]oxy-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-3-methoxybenzoate
628.60
0.3
6
16
221.52
13
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
783.00
2.7
8
13
207.99
7
(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
799.00
2.8
9
14
228.22
8
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
1053.60
21.7
0
8
120.88
48
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-29-dodecanoyloxy-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
1025.50
20.6
0
8
120.88
46
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-29-dodecanoyloxy-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate
997.50
19.5
0
8
120.88
44
[(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24E)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate
799.20
14.6
1
6
93.2
27
CID 101183207
799.20
13.6
2
6
100.9
26
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate
817.20
13.6
3
7
121.13
27
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
618.80
9.3
3
6
104.06
5
Irilone 4a(2)-O-I(2)-D-glucopyranoside
460.40
1
5
11
168.28
4
(2S)-2-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethylamino]-3-phenylpropanoic acid
537.60
-1.8
6
12
184.24
13
[(1S)-1-[(1S,2R)-2-[(1R)-2-[(1R,4aR,6S,8aR)-4a-hydroxy-6-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-benzoyloxyethyl]-1-hydroxy-2-methyl-3-oxocyclopentyl]ethyl] benzoate
1023.20
4.2
4
18
241.5
18
(1R,2S,10R,11S,12S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-7-ene-12,17,20-triol
429.60
3.9
3
4
63.93
0
(1R,2S,10R,11S,12S,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-12,17,20-triol
431.70
4.2
3
4
63.93
0
Pandamarilactonine A
317.40
2.7
0
5
55.84
5
(1S,2S,3S,9S,10S,17R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
906.90
9.1
10
12
220.76
6
2,7-Dihydroxy-8-methylphenanthrene-4-carbaldehyde
252.26
3.5
2
3
57.53
1
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,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
1105.30
0.1
14
23
374.13
11
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
442.70
8.5
2
2
40.46
4
(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-10-hydroxy-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
448.40
0.5
5
10
147.3
4
(2S,3R,4S,5S,6R)-2-[[(6aS,11aS)-6a-hydroxy-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
448.40
-0.3
5
10
147.3
4
I(2)-D-Glucopyranose, 6-O-D-apio-I(2)-D-furanosyl-, 1-(3-methylbutanoate)
396.39
-2.5
6
11
175.37
8
I(2)-D-Glucopyranose, 6-O-D-apio-I(2)-D-furanosyl-, 1-(3-methyl-2-butenoate)
394.37
-2.3
6
11
175.37
7
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