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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
cyclo[Gly-Ile-Leu-Gly-Ser-Pro-Ile-Leu-Leu]
864.10
3.3
9
10
273.34
11
Xyl(b1-6)Glc(b)-O-Ph(2-CH2OH)
418.40
-3.3
7
11
178.53
6
coumaroyl(3-OH)(-6)Glc(b)-O-Ph(2-CH2OH)
448.40
0.2
6
10
166.14
8
(3S,3aR,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
412.50
0.2
4
8
125.68
3
[(6aS)-11-hydroxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]-[(12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone
662.70
5.4
1
9
108.39
3
[(12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-yl]-[(12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone
646.60
5.2
1
9
108.39
1
[(2R,3Z,5S,7S,8E,10S,11R,13S)-2,3,5-triacetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate
552.60
0
3
11
165.89
9
(2S)-2-phenyl-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triaza-14-azoniabicyclo[12.3.1]octadec-14(18)-en-4-one
473.60
2.8
1
2
55.66
3
Gal(b1-6)Gal(b1-6)aldehydo-Gal
504.40
-7.2
11
16
276.52
11
(1S,2S,6S,7S,9R,13S,17S)-15-(hydroxymethyl)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
388.50
1.9
1
6
89.9
2
methyl (2E,4Z,6E,8E,10E,12E,14E,16Z,18Z,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate
472.70
11.7
0
2
26.3
14
CID 101704369
1001.90
-3.3
12
24
385.91
13
(6S)-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-1-en-3-one
1123.30
-1.1
15
24
394.36
17
(3I(2),12I(2))-20-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-24-hydroperoxy-12-hydroxydammar-25-en-3-yl 2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside
1141.30
-0.7
16
25
406.75
18
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
1373.50
-3.3
19
31
495.13
20
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
979.20
0.8
13
20
327.6
14
Notoginsenoside H
949.10
-0.5
13
19
318.37
12
Notoginsenoside I
1093.30
1.6
14
22
357.06
16
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5,6-dihydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
835.00
0.4
12
16
279.68
11
[(1R,2S,4R,5S,6R,8R,10R,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] (E)-2-methylbut-2-enoate
488.60
3.7
0
8
92.82
6
[(1R,2S,4R,5S,6R,8R,10R,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] (2R)-2-methylbutanoate
490.60
3.9
0
8
92.82
7
[(1R,2S,4R,5S,6R,8R,10R,11R)-5-[(2S,3aS,6aR)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] (E)-2-methylbut-2-enoate
504.60
3.1
0
9
109.89
6
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
428.70
7.4
2
2
40.46
5
(1S,2R)-1,2,9-trihydroxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde
327.30
1.4
4
5
102.78
1
[(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,12,14,15-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-10-(2-methylpropoxy)-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] acetate
724.80
2.6
0
15
196.63
15
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