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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
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
426.70
9.5
1
1
20.23
6
Adenosine-5'-phosphosulfate
427.29
-3.9
5
14
247.63
6
1-(3,5,5-Trimethyl-2-cyclohexen-1-ylidene)-2-propanone
178.27
2.2
0
1
17.07
1
(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(E)-2-[(2'R,3R)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
810.70
5.8
8
15
242.13
5
(2'R,3R)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(E)-2-[(2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
810.70
5.8
8
15
242.13
5
[(9R,13S,16R,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4,10-tetraen-18-yl] acetate
520.70
5.9
0
6
78.9
4
3-[(1R,3S,4R,5R,8S,9S,12S,13R)-3-acetyloxy-4,8-dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
526.70
7.5
1
6
89.9
8
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
874.90
4.6
6
17
238.59
19
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[4-[[(3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
934.90
4.5
6
19
257.05
21
(1R,2S,4E,7S,9R,11R)-2,7,9-trihydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-one
284.35
0.5
3
5
90.29
0
(1R,2R,5S,9S,11S,12S)-11-hydroxy-2,6,6',6',9,12-hexamethyl-15-methylidenespiro[13-oxatetracyclo[7.5.1.01,11.02,7]pentadec-6-ene-5,5'-pyran]-2',10,14-trione
426.50
2.1
1
6
89.9
0
(2R,3R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
484.50
5.6
4
8
125.68
8
(2S,3R,4S,5S)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
843.00
1.3
8
16
235.68
7
methyl 2-[(3R,4R)-4-[(1aR,3S,3aS,6R,7R,7aS)-3-(furan-3-yl)-7-hydroxy-3a,7-dimethyl-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
472.60
3.2
1
7
98.5
5
methyl 2-[(3S,4S)-4-[(1R,3R,4R,7S,8S,10R)-8-(furan-3-yl)-10-hydroxy-3,7-dimethyl-2-oxatricyclo[5.3.0.01,3]decan-4-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
472.60
3.2
1
7
98.5
5
(1R,2S,5S,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
364.40
0
4
6
107.22
1
Mammea B/BD
358.40
5.3
2
5
87.74
6
(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonate
391.25
3
9
161.8
6
(1S,9S,13S,21R)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
562.60
6
5
8
132.75
2
8aH-Benzo[3,4][2]benzopyrano[1,8-bc][1]benzopyran-4,11-diol, 8a-(2,4-dihydroxyphenyl)-6-(6-hydroxy-2-benzofuranyl)-2-methyl-, (8aR)-
558.50
6.7
5
8
132.75
2
Rha(a1-3)[Glc(b1-6)][coumaroyl(3-OH)(-4)]Glc(b)-O-EtPh(4-OH)
770.70
-1.7
11
19
304.21
14
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
770.70
-1.7
11
19
304.21
14
[(2R,3R,4R,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
802.70
-3.2
13
21
344.67
14
(6R,7aR)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
154.16
-0.1
1
3
46.53
0
(3,4-dihydroxyphenyl)-[(3R,4R)-4,6,7-trihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydronaphthalen-1-yl]methanone
492.40
-1.2
9
12
217.6
5
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