Showing NP-Card for Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside (NP0339540)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 22:20:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 22:20:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339540 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339540 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)
Mrv0541 10251204572D
64 70 0 0 1 0 999 V2000
-0.9257 -0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 -0.5569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2425 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3399 -0.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 -1.3732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4851 -0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 -1.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0471 -0.5569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3399 -1.7832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9257 -1.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4851 0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 -0.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0471 -1.3732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7576 -0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3365 -2.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2161 1.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9438 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 -1.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 -1.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4647 -0.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 1.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3750 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 1.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8097 2.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 -2.6087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6339 -3.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2183 -3.0162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6317 -3.8341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2161 -3.8335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4899 -2.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 -4.2417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3415 -4.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4929 -4.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 -5.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -5.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -7.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 -7.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 -8.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -9.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 -8.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 -7.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -10.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -6.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 -6.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 -5.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7693 -5.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5251 1.9381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5251 1.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2313 2.3475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2345 0.7147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9405 1.9415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2312 3.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9407 1.1241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2363 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6451 2.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6517 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9456 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 6 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 1 0 0 0
12 18 1 1 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 6 0 0 0
17 23 1 0 0 0 0
19 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
30 31 1 0 0 0 0
9 14 1 0 0 0 0
12 16 1 0 0 0 0
20 24 2 0 0 0 0
29 30 1 0 0 0 0
32 13 1 1 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 6 0 0 0
35 38 1 0 0 0 0
35 39 1 1 0 0 0
36 40 1 1 0 0 0
38 41 1 6 0 0 0
39 42 1 0 0 0 0
36 38 1 0 0 0 0
52 42 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
43 48 1 0 0 0 0
46 49 1 0 0 0 0
43 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
54 31 1 1 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
55 57 1 0 0 0 0
56 58 1 0 0 0 0
56 59 1 6 0 0 0
57 60 1 0 0 0 0
57 61 1 1 0 0 0
58 62 1 1 0 0 0
60 63 1 6 0 0 0
61 64 1 0 0 0 0
58 60 1 0 0 0 0
M END
3D SDF for NP0339540 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)
Mrv0541 10251204572D
64 70 0 0 1 0 999 V2000
-0.9257 -0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 -0.5569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2425 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3399 -0.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 -1.3732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4851 -0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 -1.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0471 -0.5569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3399 -1.7832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9257 -1.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4851 0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 -0.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0471 -1.3732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7576 -0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3365 -2.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2161 1.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9438 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 -1.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 -1.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4647 -0.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 1.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3750 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 1.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8097 2.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 -2.6087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6339 -3.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2183 -3.0162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6317 -3.8341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2161 -3.8335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4899 -2.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 -4.2417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3415 -4.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4929 -4.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 -5.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -5.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -7.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 -7.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 -8.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -9.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 -8.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 -7.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -10.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -6.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 -6.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 -5.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7693 -5.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5251 1.9381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5251 1.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2313 2.3475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2345 0.7147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9405 1.9415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2312 3.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9407 1.1241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2363 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6451 2.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6517 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9456 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 6 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 1 0 0 0
12 18 1 1 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 6 0 0 0
17 23 1 0 0 0 0
19 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
30 31 1 0 0 0 0
9 14 1 0 0 0 0
12 16 1 0 0 0 0
20 24 2 0 0 0 0
29 30 1 0 0 0 0
32 13 1 1 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 6 0 0 0
35 38 1 0 0 0 0
35 39 1 1 0 0 0
36 40 1 1 0 0 0
38 41 1 6 0 0 0
39 42 1 0 0 0 0
36 38 1 0 0 0 0
52 42 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
43 48 1 0 0 0 0
46 49 1 0 0 0 0
43 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
54 31 1 1 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
55 57 1 0 0 0 0
56 58 1 0 0 0 0
56 59 1 6 0 0 0
57 60 1 0 0 0 0
57 61 1 1 0 0 0
58 62 1 1 0 0 0
60 63 1 6 0 0 0
61 64 1 0 0 0 0
58 60 1 0 0 0 0
M END
> <DATABASE_ID>
NP0339540
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O2)C=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]2O)=C3O)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39+,40-,41-,42+/m1/s1
> <INCHI_KEY>
QYVCMCHTBHFWCZ-RGXJHXSYSA-N
> <FORMULA>
C42H46O22
> <MOLECULAR_WEIGHT>
902.8014
> <EXACT_MASS>
902.248073156
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
87.41871620779003
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
0.59
> <JCHEM_LOGP>
-1.3592101140000012
> <ALOGPS_LOGS>
-2.87
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.777550329615119
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197612680303548
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559951456382347
> <JCHEM_POLAR_SURFACE_AREA>
361.74000000000007
> <JCHEM_REFRACTIVITY>
212.13850000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339540 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)HEADER PROTEIN 25-OCT-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-OCT-12 0 HETATM 1 C UNK 0 -1.728 -0.281 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.048 -1.039 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.453 -1.027 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.779 1.307 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.368 -0.274 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.048 -2.563 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.906 -0.255 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.453 -2.570 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.453 2.098 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.118 2.040 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -5.688 -1.039 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.368 -3.329 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.728 -3.329 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 0.906 1.307 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.264 -1.046 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.688 -2.563 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.014 -0.274 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.362 -4.852 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 2.270 2.091 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 3.628 -0.268 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 2.257 -2.595 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 -7.014 -3.329 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 -8.334 -1.039 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 3.635 1.314 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.967 2.085 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.967 3.628 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.300 1.320 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.306 4.406 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 7.633 2.079 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 7.633 3.622 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 8.978 4.387 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.728 -4.870 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.050 -5.631 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.408 -5.630 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.046 -7.157 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.403 -7.156 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 0.915 -4.868 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.725 -7.918 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.371 -7.924 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 0.920 -7.911 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -1.724 -9.449 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -4.367 -9.450 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.367 -14.073 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.701 -14.844 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.701 -16.385 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.367 -17.155 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.032 -16.385 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.032 -14.844 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -4.367 -18.696 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.367 -12.532 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.701 -11.762 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.701 -10.221 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.036 -9.450 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 10.314 3.618 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 10.314 2.092 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 11.632 4.382 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 11.638 1.334 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 12.956 3.624 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 11.632 5.908 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 12.956 2.098 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 11.641 -0.197 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 14.271 4.394 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 14.283 1.335 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 12.965 -0.955 0.000 0.00 0.00 O+0 CONECT 1 2 3 4 CONECT 2 1 5 6 CONECT 3 1 7 8 CONECT 4 1 9 10 CONECT 5 2 11 CONECT 6 2 12 13 CONECT 7 3 14 15 CONECT 8 3 CONECT 9 4 14 CONECT 10 4 CONECT 11 5 16 17 CONECT 12 6 18 16 CONECT 13 6 32 CONECT 14 7 19 9 CONECT 15 7 20 21 CONECT 16 11 22 12 CONECT 17 11 23 CONECT 18 12 CONECT 19 14 24 CONECT 20 15 24 CONECT 21 15 CONECT 22 16 CONECT 23 17 CONECT 24 19 25 20 CONECT 25 24 26 27 CONECT 26 25 28 CONECT 27 25 29 CONECT 28 26 30 CONECT 29 27 30 CONECT 30 28 31 29 CONECT 31 30 54 CONECT 32 13 33 34 CONECT 33 32 35 CONECT 34 32 36 37 CONECT 35 33 38 39 CONECT 36 34 40 38 CONECT 37 34 CONECT 38 35 41 36 CONECT 39 35 42 CONECT 40 36 CONECT 41 38 CONECT 42 39 52 CONECT 43 44 48 50 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 49 CONECT 47 46 48 CONECT 48 47 43 CONECT 49 46 CONECT 50 43 51 CONECT 51 50 52 CONECT 52 42 51 53 CONECT 53 52 CONECT 54 31 55 56 CONECT 55 54 57 CONECT 56 54 58 59 CONECT 57 55 60 61 CONECT 58 56 62 60 CONECT 59 56 CONECT 60 57 63 58 CONECT 61 57 64 CONECT 62 58 CONECT 63 60 CONECT 64 61 MASTER 0 0 0 0 0 0 0 0 64 0 140 0 END SMILES for NP0339540 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O2)C=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]2O)=C3O)[C@H](O)[C@@H](O)[C@@H]1O INCHI for NP0339540 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside)InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39+,40-,41-,42+/m1/s1 3D Structure for NP0339540 (Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H46O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 902.8014 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 902.24807 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O2)C=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]2O)=C3O)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39+,40-,41-,42+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QYVCMCHTBHFWCZ-RGXJHXSYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Monoterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Monoterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB001704 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102587838 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
