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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
Nodosin
|
362.40
|
1.5
|
2
|
6
|
93.06
|
0
|
|
|
[(E,3S,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-propanoyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] triacontanoate
|
919.50
|
23.7
|
0
|
4
|
52.6
|
39
|
|
|
11-Hydroxygelsenicine
|
342.40
|
0.9
|
1
|
5
|
71.36
|
2
|
|
|
(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
|
532.60
|
-2.1
|
7
|
12
|
195.6
|
8
|
|
|
[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[5-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
|
1723.20
|
3.6
|
27
|
48
|
810.6
|
17
|
|
|
[(2S,4aS,4bR,7S,8S,8aR,10aR)-4',5'-diacetyloxy-6'-chloro-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate
|
589.20
|
7.9
|
0
|
7
|
88.13
|
6
|
|
|
Phelligridin C
|
364.30
|
2.8
|
3
|
7
|
121.11
|
2
|
|
|
(1S,5R,8R,9S,11R,14S,17S,18R)-7-(2-hydroxyethyl)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-6,16,19-trione
|
369.50
|
0.3
|
1
|
4
|
74.68
|
2
|
|
|
(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
|
825.00
|
2.4
|
8
|
15
|
242.13
|
9
|
|
|
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
|
846.80
|
0.7
|
10
|
20
|
310.28
|
18
|
|
|
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
|
786.70
|
0.7
|
10
|
18
|
291.82
|
16
|
|
|
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
|
816.80
|
-2.3
|
12
|
21
|
333.67
|
16
|
|
|
(1R,2R,5S,6R,9R,10S,11S,14R,15R,19S,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
|
470.70
|
6.3
|
2
|
4
|
66.76
|
1
|
|
|
(2S,5S)-5-[2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]-2-methylcyclohexan-1-one
|
312.40
|
3.5
|
2
|
2
|
44.89
|
5
|
|
|
3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one
|
678.80
|
1.6
|
4
|
12
|
165.9
|
7
|
|
|
[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
|
738.90
|
0.8
|
5
|
14
|
199.9
|
9
|
|
|
[(3R,4S,4aS,8aS)-1-acetyloxy-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
|
422.60
|
5.8
|
1
|
5
|
72.83
|
8
|
|
|
(1S,14S)-5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol
|
368.40
|
3.4
|
1
|
6
|
66.38
|
0
|
|
|
(6aS,12aR,12bR)-11-methyl-2,5,6,6a,12a,12b-hexahydro-1H-chromeno[2,3-g]indolizine-3,12-dione
|
271.31
|
1.6
|
0
|
3
|
46.61
|
0
|
|
|
(3S,3aS,5aR,9S,9aR,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
|
264.32
|
1.2
|
1
|
4
|
63.6
|
0
|
|
|
(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
|
442.70
|
8.5
|
2
|
2
|
40.46
|
1
|
|
|
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
|
442.70
|
8.3
|
2
|
2
|
40.46
|
1
|
|
|
(1R,2R,4aR,4bS,6aS,10aR,10bR,12aS)-1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol
|
444.70
|
8.9
|
2
|
2
|
40.46
|
4
|
|
|
Benzyl (z)-3-hexenoate
|
204.26
|
3.4
|
0
|
2
|
26.3
|
6
|
|
|
methyl (3Z)-3-[(3aS,8R,10aR,10bS)-8-(2-hydroxypropan-2-yl)-3a,10b-dimethyl-3-oxo-1,2,4,6,8,9,10,10a-octahydrocyclohepta[e]inden-7-ylidene]propanoate
|
374.50
|
2.6
|
1
|
4
|
63.6
|
4
|
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