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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
(3R,3aR,5aR,5bS,7aS,10R,11R,11aS,13aS,13bR)-11-hydroxy-1,3-bis(hydroxymethyl)-3,5a,5b,10,11,13b-hexamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid
|
486.70
|
4
|
4
|
5
|
97.99
|
3
|
|
|
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
|
428.40
|
-1.4
|
6
|
10
|
158.3
|
8
|
|
|
(2R,3R,4S,5R,6R)-2-[(E)-3-phenylprop-2-enoxy]-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
|
428.40
|
-2
|
6
|
10
|
158.3
|
7
|
|
|
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
|
296.31
|
-0.1
|
4
|
6
|
99.38
|
5
|
|
|
[(4S)-6,7-dimethoxy-3,4-dihydro-2H-chromen-4-yl]-[(2R)-4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]methanone
|
396.40
|
4.8
|
1
|
6
|
74.22
|
5
|
|
|
(1R,2R,5R,6R,8S)-1,5,9-trimethyltricyclo[6.2.2.02,6]dodec-9-ene
|
204.35
|
5
|
0
|
0
|
0
|
0
|
|
|
(1R,2S,5S,6R,8S,10S)-1,5-dimethyl-9-methylidenetricyclo[6.2.2.02,6]dodecan-10-ol
|
220.35
|
3.7
|
1
|
1
|
20.23
|
0
|
|
|
CID 154497380
|
362.50
|
4.6
|
0
|
4
|
44.76
|
2
|
|
|
(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid
|
194.30
|
0.5
|
2
|
5
|
118.47
|
5
|
|
|
(2R)-2-[(E)-3-[4-(6,7-dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
|
536.40
|
3.7
|
6
|
12
|
204.19
|
9
|
|
|
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2S,4S,5R,8R,10S,13S,14R,17R,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
|
927.10
|
1.6
|
10
|
17
|
266.91
|
8
|
|
|
methyl (1S,4aS,5R,7S,7aS)-5-hydroxy-7-[3-(4-hydroxyphenyl)propanoyloxy]-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-4-carboxylate
|
554.50
|
-0.5
|
6
|
13
|
201.67
|
10
|
|
|
(12R)-4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12-carboxylic acid
|
340.30
|
2.7
|
4
|
7
|
124.29
|
1
|
|
|
(2S)-2-[(1S,2R)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
|
718.60
|
3.9
|
10
|
16
|
289.04
|
13
|
|
|
(1R,2R,10S,12S,14S,16S,18R)-16-(furan-3-yl)-18-methyl-8,13,15-trioxapentacyclo[10.5.1.01,14.02,10.06,10]octadeca-3,5-dien-7-one
|
340.40
|
2.6
|
0
|
5
|
57.9
|
1
|
|
|
[(1R,9R,10R,25R,33R)-3,5,15,16,20,21,22,29,31-nonahydroxy-12-oxo-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.16,10.113,17.02,7.019,24.027,32]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-33-yl] 3,4,5-trihydroxybenzoate
|
912.70
|
4
|
15
|
22
|
383.74
|
4
|
|
|
(2S,3R,4R,5S)-2-[(2S,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
|
581.50
|
|
10
|
14
|
250.52
|
6
|
|
|
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(1S,4aR,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
|
686.60
|
-7.3
|
13
|
20
|
327.6
|
10
|
|
|
(2R)-5,7-dihydroxy-2-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one
|
354.40
|
3.3
|
3
|
6
|
96.22
|
1
|
|
|
1-[(11S)-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one
|
720.70
|
7.7
|
0
|
11
|
97.39
|
4
|
|
|
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
|
751.00
|
3.6
|
7
|
12
|
195.6
|
6
|
|
|
(5R,6S,7aS)-5-[3-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
|
542.60
|
-1.1
|
6
|
12
|
184.6
|
9
|
|
|
[(1S,2S,6R,8S,10S,12R)-8-methyl-3-methylidene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl] acetate
|
334.30
|
0.8
|
0
|
7
|
91.43
|
2
|
|
|
(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
|
390.34
|
-3.8
|
7
|
11
|
186.37
|
5
|
|
|
(2R,3S,4S,5S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
|
492.50
|
0.5
|
6
|
10
|
158.3
|
7
|
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