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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
(2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,5S,6R,9R,11S,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
953.10
3.1
9
19
297.89
8
Licoricesaponin K2
822.90
3.2
9
16
270.2
8
(1S,2R,4R,5R,10S,12S,14S,17R)-5-ethenyl-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
332.30
0.6
1
6
85.36
1
(1R,2R,4R,7R,11R,12S,15S,17S)-17-(furan-3-yl)-2-methyl-5,14,16-trioxapentacyclo[9.7.0.01,15.04,12.07,12]octadecane-4,7-diol
362.40
1.2
2
6
81.29
1
Rugosin C
1076.70
2.6
18
30
514.1
6
(1R,9R)-1,5,12,12-tetramethyl-6-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
215.33
4.2
0
1
12.89
0
3,4,5-trihydroxy-2-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxyphenoxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid
1076.70
2.6
18
30
514.1
5
(3I(2),5I(2),25S)-Spirostan-3-yl O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a4)]-I(2)-D-glucopyranoside
873.00
1.2
9
17
255.91
8
8-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
608.50
-0.7
8
15
238.2
8
2,6-Bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
696.80
7.5
5
12
204.96
12
methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
941.10
3.9
9
17
263.75
9
(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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
600.70
3.5
4
9
142.75
6
(1R,2R,4S,7S,8S,11R,12R,13S,16R)-7-(furan-3-yl)-13-hydroxy-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione
444.50
2.3
1
7
98.5
1
CID 101592487
406.50
2.2
0
7
88.13
3
2,9,10-trimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one
338.40
1.4
1
4
49.2
3
(1S,3S,10R,11S,12S,13S)-10-ethyl-11-hydroxy-13-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-15-oxa-4-azatetracyclo[7.6.1.01,12.04,16]hexadec-9(16)-en-14-one
389.50
2.2
1
6
76.07
2
methyl (E)-3-[(1S,2R,4S,7S,8S,11R,12S,16R,18R)-7-(furan-3-yl)-18-hydroxy-1,8,15,15-tetramethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate
500.50
1.9
1
9
124.8
4
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-methyl-1,2,3,5,8,8a-hexahydroindolizin-6-yl)phenoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
537.60
2.2
4
9
128.92
8
3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid
532.60
1.8
2
10
152.87
7
3-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one
348.40
1.7
2
5
83.83
4
(1R,2S,3S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-3-hydroxy-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione
346.40
1.7
1
6
85.97
1
[(6R,7R,12R,14R,15S,16S,17R,18S,19R,20S)-19-acetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-2-en-18-yl] (E)-2-methylbut-2-enoate
738.80
3
0
14
172.33
12
(1S,2R,4R,5R,10S,11R,13S,14R,15R,18R)-5-ethenyl-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
346.30
-0.4
1
7
97.89
1
[(1R,2S,3Z,6S,7R,8R,9R,10R,12R,14R,15R,16S,18S,19S,20R)-18,20-diacetyloxy-6-(furan-3-yl)-19-hydroxy-16-(1-hydroxy-2-methoxy-2-oxoethyl)-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-9-(2-methylpropanoyloxy)-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate
902.90
3.4
3
19
259.32
15
[(1R,2S,3Z,6S,7R,8R,9R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-18-acetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-9,20-bis(2-methylpropanoyloxy)-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate
915.00
5
2
18
239.09
16
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