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Physicochemical properties (MW, LogP) of all entries.
| BIMP_ID | Name | Mol Weight | LogP | HBD | HBA | TPSA | Rotatable Bonds |
|---|---|---|---|---|---|---|---|
|
(3S,4aR,6aR,6aS,8aR,12aR,14aS,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
|
426.70
|
9.3
|
1
|
1
|
20.23
|
0
|
|
|
(3S,4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
|
426.70
|
9.3
|
1
|
1
|
20.23
|
0
|
|
|
(1R,4S,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
|
376.40
|
-1.1
|
3
|
7
|
113.29
|
0
|
|
|
(1R,3R,6S,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
|
408.40
|
0.6
|
2
|
9
|
128.59
|
1
|
|
|
Neointermedeol
|
222.37
|
4.5
|
1
|
1
|
20.23
|
1
|
|
|
(4aS,6aR,6aS,8aR,12aR,14aS,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
|
424.70
|
9
|
0
|
1
|
17.07
|
0
|
|
|
(4aR,6aR,6aS,8aR,12aR,14aS,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
|
424.70
|
9
|
0
|
1
|
17.07
|
0
|
|
|
(4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
|
424.70
|
9
|
0
|
1
|
17.07
|
0
|
|
|
Desacetylcinobufagin
|
400.50
|
2.8
|
2
|
5
|
83.2
|
1
|
|
|
Methyl 11,12-bis(acetyloxy)abieta-9(11),8(14),12-trien-20-oate
|
430.50
|
5.4
|
0
|
6
|
78.9
|
7
|
|
|
methyl (1R,9R,16R,18S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate
|
336.40
|
2.8
|
1
|
4
|
41.57
|
2
|
|
|
9-Decen-2-one
|
154.25
|
2.9
|
0
|
1
|
17.07
|
7
|
|
|
3-O-Acetylerythrodiol
|
484.80
|
8.1
|
1
|
3
|
46.53
|
3
|
|
|
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl 6-O-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside
|
595.50
|
|
8
|
12
|
217.9
|
8
|
|
|
Xanthine
|
152.11
|
-0.7
|
3
|
3
|
94.4
|
0
|
|
|
(1S,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
|
248.36
|
1.6
|
0
|
2
|
23.55
|
0
|
|
|
1-Hepten-1-ol, acetate
|
156.22
|
2.9
|
0
|
2
|
26.3
|
6
|
|
|
(3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
|
288.25
|
1.8
|
4
|
6
|
107.22
|
1
|
|
|
Emodin-8-beta-D-glucoside
|
432.40
|
0.9
|
6
|
10
|
173.98
|
3
|
|
|
Gummiferin (dipotassium)
|
847.00
|
|
4
|
18
|
309.44
|
11
|
|
|
palmatosideA
|
536.50
|
-0.3
|
4
|
12
|
177.65
|
4
|
|
|
(4R)-4-hydroxy-3,5,5-trimethyl-4-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
|
388.50
|
-0.8
|
5
|
8
|
136.68
|
6
|
|
|
chrysosplenosid-C
|
522.50
|
1
|
6
|
13
|
197.74
|
7
|
|
|
3'-Di-o-methylellagic acid-4-o-a-rhamnoside
|
476.40
|
0.5
|
4
|
12
|
178.26
|
4
|
|
|
Acoforine
|
491.70
|
2.4
|
0
|
7
|
66.46
|
9
|
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