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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
Vitetrifolin D
406.60
4.2
1
5
72.83
8
2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
412.50
0.9
5
8
136.68
5
Citrifolinin b epimer a
418.30
-3.2
5
12
180.2
5
norcaesalpinin A
418.50
2.6
1
7
103.04
4
(1S,2R,5S,6S,7R,8S,11R)-7-hydroxy-11-(2-hydroxypropan-2-yl)-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one
446.50
-1.2
6
10
166.14
5
(3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
448.50
-2.2
7
10
177.14
5
2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-3-methoxychromen-4-one
452.50
6.3
4
7
120.36
7
Aceroside B2
460.50
2.6
5
8
128.84
3
Diosmetin 7-O-beta-D-glucopyranoside
462.40
0.8
6
11
179.28
5
GnetuhaininS
470.50
4.4
6
7
130.61
2
(1R,1'S,2'S,3S,5'S,6S,7S,9'S,10S,11R,12'R)-2'-hydroxy-2',3,11',12-tetramethyl-6'-methylidenespiro[2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-7,14'-8-oxatetracyclo[10.2.1.01,10.05,9]pentadec-10-ene]-7',8-dione
492.60
2
1
6
85.36
0
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
496.60
-0.5
7
8
158.68
5
Lycernuic ketone B
516.70
5.4
3
6
104.06
3
2-Deacetoxydecinnamoyltaxinine J
520.60
2.2
1
9
125.43
8
(2S,3S,4S,5R,6S)-6-[[6-(2,3-dihydroxy-4-methoxyphenyl)-9-hydroxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
536.40
0.7
7
15
235.04
5
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(7-hydroxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl N-carbamoylcarbamate
540.50
1.3
6
11
207.1
6
[(1R,3S,4S,5R,7S,8R,9R,10E,12S,13S,14S)-4,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-phenylacetate
610.70
3.9
0
10
134.8
10
(4aR,5R,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-5,8-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
636.80
2.8
7
10
177.14
4
Galphin B
674.80
4.1
1
12
164.26
9
[(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate
715.70
4.2
1
13
173.85
14
[(2R,3R,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
751.60
2.4
10
19
323.45
13
isorhamnetin 3-O-alpha-L-[6''''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]
770.70
1.3
9
18
284.73
11
[(2S,3S,4R,5R)-2-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate
822.80
-1.6
9
20
307.12
18
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
855.00
1.5
8
16
235.68
8
rotundifolioside J
911.10
2.7
9
16
246.68
7
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