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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
Isotheasaponin B1
1265.40
1.3
13
26
406.5
17
Isotheasaponin B2
1265.40
1.9
13
26
406.5
17
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-9-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
1305.40
3.1
13
26
406.5
18
[1-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-hexadecanoyloxypropan-2-yl] icosanoate
770.20
14.8
4
9
148.54
40
[(1S,5R,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
478.50
0.5
5
10
155.14
7
[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
540.50
-1
7
13
204.83
8
(5S,7S)-4,7-dimethoxy-7-phenyl-5,6-dihydrofuro[3,2-g]chromen-5-ol
326.30
2.8
1
5
61.06
3
9-Hydroxy-5,10-dimethoxy-11-(3-methoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-a]xanthen-12-one
456.50
4.6
1
7
87.36
6
1,6-Dihydroxy-3,7-dimethoxy-8-(3-methoxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one
456.50
5.8
2
7
98.36
8
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
448.50
8.2
3
5
90.9
7
Platycoside M1
678.80
3.1
7
12
203.44
5
[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,2R,5R,6S,8R,9R,14S,18R,19R,21S,24R)-8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-15-ene-9-carboxylate
957.10
0.3
11
20
321.28
9
Platycoside M3
1089.20
-1.2
13
24
380.2
11
(2S,3R,4S,5R)-2-[[(1S,2R,3S,7R,9S,12R,14S,16R,17R,18R,19R,21R,22R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
634.80
1.6
6
10
158.3
3
(2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
620.80
3.7
5
9
138.07
3
CID 101403654
352.50
1.8
2
5
75.99
0
2-Hydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-3-one
323.30
1.1
1
5
59
2
2,5-Dimethoxy-1,4-benzoquinone
168.15
-0.1
0
4
52.6
2
[(6E,10E)-8-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-8-yl)oxydodeca-2,6,10-trien-5-yl] acetate
440.50
5.4
1
6
85.97
11
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxy-5-methoxyphenoxy)oxane-3,4,5-triol
434.40
-2.4
7
12
187.76
7
5-[(2S,3R,4S,5R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid
418.30
-1.7
7
12
195.6
6
(1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol
254.36
1.1
3
3
60.69
1
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-methyl-N-sulfooxybutanimidothioate
375.40
-0.4
5
11
199.79
7
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
564.50
-1.3
9
14
239.97
5
Vitexin 7-glucoside
594.50
-1.6
10
15
260.2
6
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