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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
(3I(2),4I+/-,16I+/-,21I(2),22I+/-)-22-(Acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-I(2)-D-galactopyranosyl-(1a2)-O-[O-I(2)-D-xylopyranosyl-(1a2)-I+/--L-arabinopyranosyl-(1a3)]-I(2)-D-glucopyranosiduronic acid
1233.30
-0.2
14
27
426.73
17
(4S,7aR,12bS,13S)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-13-ol
327.40
1.1
1
5
51.16
2
3-Hydroxybenzaldehyde
122.12
1.4
1
2
37.3
1
5-[(11S)-11-hydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
594.90
7.6
2
7
110.13
26
Parviflorin
594.90
8.6
3
7
105.45
23
(2S,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
440.50
5.2
5
7
127.45
6
1-(4-Hydroxy-3-methoxyphenyl)hexadecan-3-one
362.50
7.1
1
3
46.53
16
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-6',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
901.00
-0.4
10
18
276.14
7
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
915.10
0.1
9
18
265.14
8
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
901.00
0.2
9
18
265.14
8
[(1S,2S,3S,3aR,8bS)-2-(dimethylcarbamoyl)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
547.60
2.8
1
8
103.76
8
[(1S,2S,3S,3aR,8bS)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
533.60
2.7
2
8
112.55
8
methyl (1S,2S,3S,3aR,8bS)-1-hydroxy-6,8,8b-trimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
506.50
3.8
1
8
92.68
8
3-O-cis-p-Coumaroylmaslinic acid
618.80
8.8
3
6
104.06
5
Fortunolide A
312.40
0.3
1
4
63.6
0
Debenzoylgalloylpaeoniflorin
528.50
-2.6
8
14
225.06
7
Isomaltopaeoniflorin
642.60
-3.2
8
16
243.52
10
(1R,3aS,4S,8aR)-4-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1-sulfonic acid
302.40
1.7
2
4
82.98
2
1,3-Dicapryloyl-2-linoleoyl glycerol
606.90
12.7
0
6
78.9
34
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
610.50
-1.3
10
16
269.43
6
1-{[4-Hydroxy-3-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenyl]methyl}-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
610.70
6.4
2
8
83.86
9
Calycopterone
614.60
3.8
1
10
111.14
7
(1S,2R,5R,7R,8S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol
222.37
3.9
1
1
20.23
0
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-hydroxy-11-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
618.80
8.7
3
6
104.06
5
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2R)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate
391.40
-1.6
6
12
220.02
8
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