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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
(6S)-2,2,6-trimethyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-4-one
236.35
2.1
0
2
26.3
1
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene
416.50
4.9
0
6
55.38
8
[(1R,2S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-methoxycyclohex-3-en-1-yl]methyl benzoate
440.40
2.6
1
8
108.36
10
[(1R,2S,5R,6S)-6-acetyloxy-2,5-dibenzoyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
530.50
4.3
1
9
125.43
12
[(1R,5S,6R)-6-benzoyloxy-1,5-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
382.40
1.9
2
7
110.13
7
[(1R,5S,6R)-1,5,6-trihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
278.26
-0.4
3
6
104.06
4
[(1R,4S,5S,6R)-4,6-dihydroxy-8-oxo-2-oxabicyclo[2.2.2]octan-5-yl] benzoate
278.26
-0.4
2
6
93.06
3
Massonianoside D
508.50
0
7
11
178.53
9
(2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
508.50
0
7
11
178.53
9
Lauroside D
390.50
-0.3
6
8
139.84
5
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
832.70
0.5
11
21
334.42
13
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
816.70
0.8
10
20
314.19
13
(3R)-5,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
314.30
3.3
0
5
53.99
5
(3S)-5,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
314.30
3.3
0
5
53.99
5
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
388.40
-1.2
5
10
155.14
8
(10S,11S,18S)-18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.02,6.08,20.012,17]icosa-1,6,8(20),12(17),13,15-hexaene-14,16-diol
696.70
6.8
8
10
180.3
4
(2E,4Z)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide
229.32
3.4
1
1
29.1
6
[(2R,3S,4S,5S)-2-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(Z)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
1293.20
-2
13
32
477.56
28
[(2R,3S,4S,5S)-2-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(Z)-3-[3-methoxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate
1353.20
-2.1
13
34
496.02
30
[(2R,3S,4S,5S)-2-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
1251.10
1
12
29
438.87
28
[(2R,3S,4S,5S)-2-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-5-[(Z)-3-[3-methoxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
1427.30
-0.3
14
34
507.02
31
(2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,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]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
945.00
-1.2
12
20
324.44
12
(2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,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]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,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]oxymethyl]-2,3-dihydropyran-6-one
1107.20
-3.3
15
25
403.59
15
(2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
782.90
1
9
15
245.29
9
(2R)-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
652.80
1.6
7
12
198.9
6
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