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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
(1R,2R,5R,8R,9R)-4,4-dimethyltetracyclo[6.3.2.01,8.02,5]tridecan-9-ol
220.35
3.7
1
1
20.23
0
2-[(4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl)methoxy]-2-oxoacetic acid
348.30
-0.2
2
8
127.2
4
(2R,3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-methylidene-4,4a,7,8-tetrahydro-3H-naphthalen-1-yl]-1-chloro-3-methylpentane-2,3-diol
355.00
4.3
2
2
40.46
5
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxyundecan-3-one
322.40
4
1
4
55.76
12
(2S)-2-[[(8R,9R,12R,15R,18R,21R,27S)-12,15-bis[(2S)-butan-2-yl]-21-[3-(diaminomethylideneamino)propyl]-10,13,16,19,22,25-hexaoxo-9-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-8-propan-2-yl-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
1157.30
-0.7
15
14
461.61
18
[(2R,3S,4R,5R,6S)-3-[(2R,3S,4R,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,5S,6aS,6aS,6bS,8aR,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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
1815.90
-5.5
23
42
656.34
28
Gleditsioside C
1815.90
-5.5
23
42
656.34
28
Gleditsioside D
1799.90
-4.2
22
41
636.11
27
[(2R,3R,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aR,5R,6aS,6aR,6bS,8aS,10S,12aS,14bS)-10-[(2S,3S,4S,5S,6S)-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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
1799.90
-4.2
22
41
636.11
27
(3aR,4R,6aR,9S,9aS,9bS)-9-hydroxy-9-(hydroxymethyl)-3-methylidene-4-[(3Z)-3-methylpenta-1,3-dien-2-yl]oxy-2-oxo-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-carbaldehyde
374.40
1.8
2
6
93.06
5
(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-3-hydroxy-11-methoxy-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-6-one
456.70
6.3
1
3
46.53
1
(1R,2S,5S,8R,9R,16R,17S,18R,21S,24R,26S,27S)-5,16,21-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
542.50
-1.1
3
11
165.89
0
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-12-[(3R)-3-hydroxybutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
630.70
0.9
4
12
186.12
9
[(2R,3S,4R,5R,6S)-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (2R,3R,6R)-6-[(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-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]-2,3-dimethylheptanoate
1403.50
-3.9
20
33
532.43
24
[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2S,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]-2,3-dimethylheptanoate
1403.50
-3.9
20
33
532.43
24
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
476.40
1.5
5
11
168.28
5
[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] octadecanoate
1006.10
10.2
5
15
285.11
44
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 2,4-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxybenzoate
498.40
-0.2
8
14
232.9
8
(1R,2S,3R,4R,6R)-4-[(1S,2R)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
342.40
-0.2
5
7
119.61
6
[3-Acetyloxy-1-(3,4-dimethoxyphenyl)dodecan-5-yl] acetate
422.60
6.2
0
6
71.06
17
(1S,4S,5R,9S,10R,13R,14S)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecan-5-ol
278.40
4
2
2
40.46
1
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docos-13-enoate
796.10
11.4
2
9
144.19
43
(1S,4S,5R,9S,10R,13R,14S)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-diol
294.40
2.5
3
3
60.69
1
(2R,3R,4aR,5R,6aR,6aR,6bR,8S,10S,12aR,14aR)-4,4,6a,6b,9,9,12a-heptamethyl-5-[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene-2,3,8,10-tetrol
610.80
3
7
9
160.07
2
(1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol
344.40
2
4
5
90.15
8
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