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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)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-benzoyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
1147.30
4.2
11
22
347.58
15
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
1169.00
0.3
13
28
428.87
21
Morroniside
406.40
-1.8
5
11
164.37
5
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8a-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(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-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1399.50
-2.3
19
32
512.2
17
3-Butenyl thiocyanate
113.18
2
0
2
49.09
3
(3S)-3-methylhexan-1-ol
116.20
2.3
1
1
20.23
4
(1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
152.23
1.9
0
1
9.23
0
4-Thujanol (cis-Sabinene hydrate)
154.25
2.1
1
1
20.23
1
2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
162.16
2.4
0
1
17.07
1
3,3-Dimethylpentane
100.20
3.6
0
0
0
2
(2E,6R)-3,7-dimethylocta-2,7-diene-1,6-diol
170.25
1.9
2
2
40.46
5
6-Prenylindole
185.26
4.9
1
0
15.79
2
(2S)-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one
200.23
2.9
0
2
26.3
2
Cloven
204.35
5.8
0
0
0
0
1H-2-benzopyran-1-one, 3-(3-hydroxy-1-butynyl)-
214.22
1.8
1
3
50.44
1
Taurine
125.15
-4.1
2
4
88.77
2
4-Terpineol, (+/-)-
154.25
2.2
1
1
20.23
1
(E)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylbut-3-en-2-one
236.26
2
1
4
55.76
4
1-[(2R,5R,7R,8S,8aR)-5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
238.32
0.8
2
3
57.53
1
cyperusol C
238.37
3.1
2
2
40.46
1
Heliannuol A
250.33
3
2
3
49.69
0
5-Hexanoyl-5-hydroxy-1-(2-methylpropyl)pyrrolidin-2-one
255.35
2.1
1
3
57.61
7
(1R,4S,5S,6S,8S,9S)-5,8-dihydroxy-6-methyl-13-azatetracyclo[7.7.0.01,13.04,9]hexadecan-2-one
279.37
0.7
2
4
60.77
0
[(3S)-6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate
287.31
1.4
0
4
63.68
5
2-(1,3-Benzodioxol-5-yl)-5,7-dihydroxychromen-4-one
298.25
1.9
2
6
89.13
1
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