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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,5aS,6S,7R,9aS)-6-[2-[(3S,5aS,6S,7S,9aS)-7-acetyloxy-3-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-acetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate
636.90
5.4
1
9
117.59
9
(2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17S)-13,14,17-trihydroxy-15-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
638.80
1.9
7
10
169.3
4
(1S,5E,7R,8S,9R,10R,11R,12R,16S,17R,18S,22R,26S,27R,28R)-8-[(1Z)-buta-1,3-dienyl]-22,27-dihydroxy-20-(hydroxymethyl)-16,24,28-trimethyl-10-[(1E,3E,5E)-nona-1,3,5-trienyl]-2,14-dioxaheptacyclo[14.13.0.01,17.07,12.09,11.018,27.022,26]nonacosa-5,19,24-triene-3,13,23-trione
710.90
5.6
3
8
130.36
8
Prosapogenin A
722.90
3
6
12
176.76
5
3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
724.70
-1.5
10
18
287.89
8
(2S)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
726.90
1.5
8
13
215.83
10
7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4R,5R,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-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
742.60
-2.6
12
20
328.35
10
Chantriolide A
764.80
-0.8
5
16
240.64
10
Lapathoside C
810.70
1.3
8
18
277.66
18
rotundifolioside A
913.10
1.8
10
17
266.91
8
(3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-1-[(2S,4R,5S)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-1-oxopropan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
1061.20
-2.2
12
23
359.97
13
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate
1389.50
-1.6
14
31
463.65
25
Eranthisaponin A
1545.70
-5.1
21
36
571.12
20
phenylmethan(18O)ol
110.14
1.1
1
1
20.23
1
(1S,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-ene
136.23
3.6
0
0
0
0
(R)-Dimethyl 2-hydroxysuccinate
162.14
-0.7
1
5
72.83
5
(R)-2-Isopropylamino-3-mercapto-propionic acid
163.24
-1.8
3
4
88.13
4
2-Cyclohexen-1-one, 2-(1-hydroxy-1-methylethyl)-5-methyl-, (5R)-
168.23
1.6
1
2
37.3
1
(2E,4S)-3,7-dimethylocta-2,6-diene-1,4-diol
170.25
1.8
2
2
40.46
4
Phenol, isobutylenated
148.20
3.5
1
1
20.23
2
Actinidiolide
178.23
2
0
2
26.3
0
Methyl Dec-9-ynoate
182.26
3.1
0
2
26.3
8
(6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one
184.23
0.3
2
3
57.53
1
Hydroxycaffeic acid
196.16
1
4
5
97.99
2
threo-Guaiacylglycerol
214.21
-0.6
4
5
90.15
4
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