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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
Hydroxylinderstrenolide
246.30
1.8
1
3
46.53
0
(9Z,9'Z)-Methylbixin
408.50
7.9
0
4
52.6
12
Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate
378.50
7.5
0
3
43.37
11
(1R,6S,11S)-11-(2-hydroxypropan-2-yl)-4-prop-2-enyl-7,9,10-trioxatricyclo[4.3.3.01,6]dodec-4-en-3-one
280.32
0.6
1
5
64.99
3
(2R,3aS,7aS)-2-(2-hydroxypropan-2-yl)-3a,7a-dimethoxy-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one
296.36
0.7
1
5
64.99
5
(2R,3aS,5R)-3a-methoxy-2-(2-methoxypropan-2-yl)-5-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
280.36
1.6
0
4
44.76
5
3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2H-chromen-4-one
454.50
5.6
4
7
116.45
6
5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S)-3,4-dihydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoic acid
628.50
-0.5
8
17
260.59
12
(2R,3R,4R,5S)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-5-(hydroxymethyl)oxolane-3,4-diol
454.60
2
5
7
119.61
5
(3aS,5R,6aR,8S,9aR,9bS)-5,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
262.30
0.2
2
4
66.76
0
(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
604.90
6
5
7
119.61
4
(1S,4S,5R,8R,10S,13R,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
618.80
5.8
4
8
125.68
3
methyl (9R,12S,13Z,16S,17R,18S)-13-ethylidene-18-hydroxy-8-[[(1S,12S,13R,16R,17R,18R)-16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
690.90
4.1
2
8
90.64
4
N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]formamide
374.60
5.9
1
2
32.34
3
(2S,3R,4S,5S,6R)-2-[[(1S,3S,7S,8S,9S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,8]undec-5-en-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
346.33
-1.6
5
9
138.07
3
[(1S,2S,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2,5-diacetyloxy-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate
654.70
3.4
0
11
144.64
12
[(1R,4R,5R,7S,8R,9R,10R,11S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] 2-methylbutanoate
740.90
5.5
0
12
153.87
16
8-Deacetylyunaconitine
617.70
0.6
3
11
136.38
10
[(1R,2S,4R,5S,6R,8R,10R,11R)-5-[(3aR,5R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[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
490.60
3.5
0
8
92.82
6
[(2S,3R,4S,5S)-3,5-di(hexadecanoyloxy)-4-hydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hexadecanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
1304.00
29.5
1
10
134.66
51
[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hexadecanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
827.20
13.7
3
8
122.52
19
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
1443.30
-0.8
15
35
527.25
32
(2R,3R,4S,5S,6R)-2-[[(1S,2R,4aS,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
432.50
-1
7
9
160.07
5
(2R,3R,4S,5S,6R)-2-[[(1S,2R,4aS,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
432.50
-1.1
7
9
160.07
5
(2S,3R,4S,5S,6R)-2-[[(1S,3S,3aS,4R,8aS)-3,4-dihydroxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
374.40
-1.2
6
8
139.84
3
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