4441
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
8
8
8
8
8
8
8
8
8
8
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
12
12
13
14
14
15
15
15
16
16
17
17
18
18
19
20
20
21
21
22
22
23
23
24
24
25
25
26
26
26
27
27
28
28
29
29
30
31
31
32
32
32
34
34
34
36
36
37
37
38
38
39
39
40
40
15
18
19
21
18
24
19
27
16
57
17
58
20
59
22
60
23
61
25
62
30
32
33
68
35
41
73
16
19
42
17
43
21
44
20
45
46
22
47
25
48
23
49
24
50
26
51
52
53
54
55
56
28
29
30
63
33
64
31
33
35
34
36
65
35
66
67
37
38
39
69
40
70
41
71
41
72
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
15
1
16
19
42
3
1
16
5
15
17
43
3
1
17
6
16
21
44
3
1
18
1
3
20
45
3
1
19
2
4
15
46
3
1
20
7
18
22
47
3
1
21
2
17
25
48
3
1
22
8
20
23
49
3
1
23
9
22
24
50
3
1
24
3
23
26
51
3
1
32
11
34
36
65
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
12.1254
11.269
13.8574
10.3972
13.8613
13.869
12.1177
13.8458
15.5817
13.0087
6.8671
8.6155
6.8671
2.5369
12.1292
12.9972
13.001
12.9895
11.2651
12.9856
12.1369
13.8497
14.7176
14.7215
12.1408
15.5894
9.5331
8.627
9.5331
7.7331
7.7331
6.001
8.627
6.001
6.8671
5.135
5.135
4.269
4.269
3.403
3.403
12.665
13.5353
13.0034
12.9919
10.7294
12.4499
11.6012
14.3854
15.2558
14.7239
11.5298
11.931
15.2815
16.1276
15.8974
14.3994
14.4047
12.1153
14.3816
16.1199
13.0111
8.6199
10.0688
5.4641
5.3905
5.789
9.1488
5.672
4.269
4.269
2.866
2
0.899
-1.6044
0.9056
-0.1077
-0.0944
-2.0944
2.8989
3.9056
2.9123
-3.5977
-0.1319
-3.1665
-3.1319
1.3681
-0.101
-0.5977
-1.5977
1.4023
-0.6044
2.4023
-2.101
2.9056
2.409
1.409
-3.101
0.9123
-0.6111
-0.0972
-1.6527
-0.6319
-1.6319
-0.6319
-2.1665
-1.6319
-2.1319
-0.1319
0.8681
-0.6319
1.3681
-0.1319
0.8681
0.211
-0.9056
-2.2177
0.7823
-0.9164
2.0902
-2.4131
3.2177
2.101
0.789
-2.9957
-3.6844
0.3742
0.6044
1.4504
-0.4023
-1.7823
3.5189
4.2177
2.6044
-4.2177
0.5228
-1.9648
-0.9419
-1.5242
-2.2145
-3.4826
1.1781
-1.2519
1.9881
-0.4419
1.0581
3
3
3
3
3
3
3
3
3
3
8
8
8
8
8
8
3
8
8
8
8
8
8
15
16
17
18
19
20
21
22
23
24
27
27
28
29
30
31
32
36
36
37
38
39
40
1
5
6
1
4
7
25
8
9
26
28
29
30
33
31
33
36
37
38
39
40
41
41
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
884
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
14
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
8
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783C00000000000000000000000000000000000000346891020000000000914000001A00000800000C14B09803320E800006008802A05200000208002420000888010608C81D373686351AA27960A5E0150FB907C8ECECCE20000008000800004000001000100000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2-oxanyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-[6-(hydroxymethyl)-3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-2,3-dihydrochromen-4-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DFPMSGMNTNDNHN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-0.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
580.179206
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C27H32O14
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
580.53458
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
225
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
580.179206
41
11
0
11
0
0
0
0
1
18