SCFBio, IIT Delhi
Hauz Khas, New Delhi
BIMP
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SCFBio, IIT Delhi
Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
Swietenine
|
568.70
|
3.7
|
1
|
9
|
129.34
|
7
|
|
|
(1S,3S,4Z,8R,10R,11R)-4-ethylidene-8-[2-(methoxyamino)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
|
340.40
|
1.8
|
1
|
4
|
50.8
|
3
|
|
|
(1S,3S,4Z,8R,10R,11R)-4-ethylidene-8-[4-methoxy-2-(methoxyamino)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
|
370.40
|
1.8
|
1
|
5
|
60.03
|
4
|
|
|
2-[(1R,2R,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
|
212.28
|
1.9
|
2
|
3
|
57.53
|
5
|
|
|
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
|
334.40
|
2.7
|
1
|
5
|
72.83
|
3
|
|
|
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
|
346.40
|
2.8
|
1
|
5
|
72.83
|
3
|
|
|
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
|
346.40
|
2.8
|
1
|
5
|
72.83
|
3
|
|
|
[(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
|
346.40
|
2.4
|
1
|
5
|
72.83
|
3
|
|
|
[(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
|
346.40
|
2.4
|
1
|
5
|
72.83
|
3
|
|
|
[(1S,3R,5S,6R)-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
|
278.40
|
3.6
|
0
|
3
|
38.83
|
6
|
|
|
Methyl 5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
|
316.50
|
6.4
|
0
|
2
|
26.3
|
2
|
|
|
[(3aS,6Z,10Z,11aR)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate
|
348.40
|
0.7
|
0
|
6
|
78.9
|
6
|
|
|
Baccharis oxide
|
426.70
|
9.9
|
0
|
1
|
9.23
|
3
|
|
|
(6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
|
328.40
|
3.6
|
0
|
4
|
56.51
|
3
|
|
|
[(E)-5-[(1R,4aR,7S,8aR)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
|
348.50
|
4.9
|
1
|
3
|
46.53
|
6
|
|
|
[(E)-5-[(1R,4aR,7R,8aR)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
|
348.50
|
4.9
|
1
|
3
|
46.53
|
6
|
|
|
[(E)-5-[(1R,4aR,7S,8aR)-7-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
|
390.60
|
5.5
|
0
|
4
|
52.6
|
8
|
|
|
[(E)-5-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-7-oxo-4,4a,6,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
|
346.50
|
4.5
|
0
|
3
|
43.37
|
6
|
|
|
(3R,3aS,6Z,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol
|
222.37
|
3.6
|
1
|
1
|
20.23
|
0
|
|
|
2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal
|
218.33
|
4.1
|
0
|
1
|
17.07
|
2
|
|
|
19-Trachylobanoic acid
|
302.50
|
5.6
|
1
|
2
|
37.3
|
1
|
|
|
2-(But-3-en-1-ynyl)-5-(penta-1,3-diynyl)-thiophene
|
196.27
|
4
|
0
|
1
|
28.24
|
3
|
|
|
(1R,4R,9R,10R,12R,13S)-13-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
|
316.40
|
2.5
|
1
|
3
|
54.37
|
0
|
|
|
CID 14262777
|
316.40
|
2.5
|
1
|
3
|
54.37
|
0
|
|
|
ent-13S-hydroxy-16-atisene-3,14-dione
|
316.40
|
2.5
|
1
|
3
|
54.37
|
0
|
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