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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
Acetyl dehydrorishitinol
258.35
3.6
0
2
26.3
3
(2aR,3S,4aR,5R,6S,8R,8aS)-3,6-dibromo-2a,4a,5,8-tetramethyl-2,3,4,5,6,8-hexahydro-1H-cyclobuta[i]inden-7-one
378.14
5
0
1
17.07
0
15-Hydroxydehydroabietic acid
316.40
4.2
2
3
57.53
2
4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol
412.60
8.7
2
3
49.69
12
methyl (1R,4aS,9S,9aS)-1-hydroxy-9-[2-(4-hydroxyphenyl)ethoxy]-6-oxo-1,4a,5,8,9,9a-hexahydropyrano[3,4-d]oxepine-4-carboxylate
378.40
1
2
8
111.52
6
Jasmolactone A
394.40
0.7
3
9
131.75
6
2-(3,4-dihydroxyphenyl)ethyl (1R,4aS,9S,9aS)-1-hydroxy-9-[2-(4-hydroxyphenyl)ethoxy]-6-oxo-1,4a,5,8,9,9a-hexahydropyrano[3,4-d]oxepine-4-carboxylate
500.50
2.3
4
10
151.98
9
6-[4,5-Dihydroxy-6-methoxycarbonyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,12,16-trimethyl-15-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
837.00
4.3
7
16
248.2
10
Abrusoside C
808.90
3.7
8
15
242.13
9
(1R)-1-[(1R,10R,12S,15R,16R,17S)-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraen-15-yl]ethanol
324.40
1.4
1
4
45.06
1
(1S)-1-[(1R,10R,12S,15R,16R,17S)-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraen-15-yl]ethanol
324.40
1.4
1
4
45.06
1
4-Methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene-5,12-diol
275.34
1.6
2
4
52.93
1
13-Ethoxy-7-(furan-3-yl)-10-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
488.60
2.1
1
8
107.73
3
NCGC00380560-01_C26H32O9_Oxireno[4',5']pyrano[4',3':5,6]naphth[2,1-c]oxepin-3,10,12(1H,4H,10aH)-trione, 8-(3-furanyl)decahydro-5,6-dihydroxy-1,1,5a,7a,11b-pentamethyl-
488.50
0.8
2
9
135.8
1
(14aS,26aR)-2,3,13,14,14a,15,26,26a-Octahydro-22,30-dimethoxy-14-methyl-1H-4,6:16,19-dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2 inverted exclamation marka,3 inverted exclamation marka:17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline
592.70
6.1
1
8
70.65
2
(3S,4aR,5S,6S,8aR)-3-hydroperoxy-5,6-dihydroxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,4,4a,6,7,8-hexahydronaphthalen-2-one
284.35
1.7
3
5
86.99
2
(5S,5aS,7R,8aR,9S)-5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
282.33
-0.5
3
5
86.99
1
(5S,5aS,7R,8aR,9S)-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol
266.33
0.7
3
4
73.83
1
[(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
378.40
0
3
7
113.29
5
[(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(hydroxymethyl)-4-(2-hydroxy-3-methylbutanoyl)oxybut-2-enoate
478.50
1.3
3
9
139.59
9
[(E)-4-[[(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxy]-3-(hydroxymethyl)-4-oxobut-2-enyl] 2-hydroxy-3-methylpentanoate
492.60
1.7
3
9
139.59
10
[(3aR,4R,6E,9S,10Z,11aR)-9-(2-hydroxy-3-methylbutanoyl)oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
478.50
1.3
3
9
139.59
9
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 5-hydroxy-2,5-dihydrofuran-3-carboxylate
418.40
1.1
1
8
108.36
5
Prenyl acetate
128.17
1.8
0
2
26.3
3
[(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]methyl acetate
562.80
5.4
2
5
78.87
7
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