Showing NP-Card for Hoduloside II (NP0335745)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 03:02:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 03:02:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335745 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hoduloside II | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Hoduloside II. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335745 (Hoduloside II)
Mrv2104 05262305342D
67 74 0 0 0 0 999 V2000
-0.1836 2.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8748 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9017 -1.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0555 -1.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4009 -1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8024 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1526 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2749 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0387 1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3741 -1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3300 0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5662 0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6103 -0.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1770 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2354 1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1174 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2859 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7605 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6655 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2293 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3977 1.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1505 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4418 -0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7773 -2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9930 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1615 0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5411 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1049 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1931 -2.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4529 -0.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2733 0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6214 -0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0812 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6891 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8576 -0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7899 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9143 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4985 0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7694 2.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9379 2.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 2.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 -0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1253 -3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6450 1.7242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8135 1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6529 -3.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8686 0.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9568 -2.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5647 -0.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9842 -0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3174 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5773 1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7458 0.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2056 -0.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0371 -0.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7332 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3536 2.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
13 12 1 0 0 0 0
14 11 1 0 0 0 0
21 1 1 0 0 0 0
21 2 1 0 0 0 0
21 15 2 0 0 0 0
22 3 1 0 0 0 0
23 15 1 0 0 0 0
23 16 1 0 0 0 0
24 9 1 0 0 0 0
25 18 1 0 0 0 0
26 19 1 0 0 0 0
27 11 1 0 0 0 0
28 10 1 0 0 0 0
29 12 1 0 0 0 0
30 17 1 0 0 0 0
31 22 1 0 0 0 0
32 25 1 0 0 0 0
33 26 1 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
38 33 1 0 0 0 0
39 38 1 0 0 0 0
40 24 1 0 0 0 0
41 36 1 0 0 0 0
42 37 1 0 0 0 0
43 39 1 0 0 0 0
44 4 1 0 0 0 0
44 5 1 0 0 0 0
44 27 1 0 0 0 0
44 29 1 0 0 0 0
45 6 1 0 0 0 0
45 13 1 0 0 0 0
45 27 1 0 0 0 0
45 28 1 0 0 0 0
46 7 1 0 0 0 0
46 14 1 0 0 0 0
46 28 1 0 0 0 0
47 8 1 0 0 0 0
47 16 1 0 0 0 0
47 40 1 0 0 0 0
48 17 1 0 0 0 0
48 20 1 0 0 0 0
48 24 1 0 0 0 0
48 46 1 0 0 0 0
49 18 1 0 0 0 0
50 19 1 0 0 0 0
51 23 1 0 0 0 0
52 30 2 0 0 0 0
53 31 1 0 0 0 0
54 32 1 0 0 0 0
55 33 1 0 0 0 0
56 34 1 0 0 0 0
57 35 1 0 0 0 0
58 36 1 0 0 0 0
59 37 1 0 0 0 0
60 20 1 0 0 0 0
60 30 1 0 0 0 0
61 22 1 0 0 0 0
61 41 1 0 0 0 0
62 25 1 0 0 0 0
62 42 1 0 0 0 0
63 26 1 0 0 0 0
63 43 1 0 0 0 0
64 29 1 0 0 0 0
64 43 1 0 0 0 0
65 38 1 0 0 0 0
65 42 1 0 0 0 0
66 39 1 0 0 0 0
66 41 1 0 0 0 0
67 40 1 0 0 0 0
67 47 1 0 0 0 0
M END
3D SDF for NP0335745 (Hoduloside II)
Mrv2104 05262305342D
67 74 0 0 0 0 999 V2000
-0.1836 2.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8748 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9017 -1.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0555 -1.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4009 -1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8024 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1526 -0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2749 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0387 1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3741 -1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3300 0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5662 0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6103 -0.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1770 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2354 1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1174 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2859 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7605 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6655 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2293 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3977 1.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1505 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4418 -0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7773 -2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9930 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1615 0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5411 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1049 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1931 -2.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4529 -0.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2733 0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6214 -0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0812 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6891 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8576 -0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7899 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9143 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4985 0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7694 2.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9379 2.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 2.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 -0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1253 -3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6450 1.7242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8135 1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6529 -3.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8686 0.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9568 -2.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5647 -0.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9842 -0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3174 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5773 1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7458 0.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2056 -0.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0371 -0.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7332 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3536 2.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
13 12 1 0 0 0 0
14 11 1 0 0 0 0
21 1 1 0 0 0 0
21 2 1 0 0 0 0
21 15 2 0 0 0 0
22 3 1 0 0 0 0
23 15 1 0 0 0 0
23 16 1 0 0 0 0
24 9 1 0 0 0 0
25 18 1 0 0 0 0
26 19 1 0 0 0 0
27 11 1 0 0 0 0
28 10 1 0 0 0 0
29 12 1 0 0 0 0
30 17 1 0 0 0 0
31 22 1 0 0 0 0
32 25 1 0 0 0 0
33 26 1 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
38 33 1 0 0 0 0
39 38 1 0 0 0 0
40 24 1 0 0 0 0
41 36 1 0 0 0 0
42 37 1 0 0 0 0
43 39 1 0 0 0 0
44 4 1 0 0 0 0
44 5 1 0 0 0 0
44 27 1 0 0 0 0
44 29 1 0 0 0 0
45 6 1 0 0 0 0
45 13 1 0 0 0 0
45 27 1 0 0 0 0
45 28 1 0 0 0 0
46 7 1 0 0 0 0
46 14 1 0 0 0 0
46 28 1 0 0 0 0
47 8 1 0 0 0 0
47 16 1 0 0 0 0
47 40 1 0 0 0 0
48 17 1 0 0 0 0
48 20 1 0 0 0 0
48 24 1 0 0 0 0
48 46 1 0 0 0 0
49 18 1 0 0 0 0
50 19 1 0 0 0 0
51 23 1 0 0 0 0
52 30 2 0 0 0 0
53 31 1 0 0 0 0
54 32 1 0 0 0 0
55 33 1 0 0 0 0
56 34 1 0 0 0 0
57 35 1 0 0 0 0
58 36 1 0 0 0 0
59 37 1 0 0 0 0
60 20 1 0 0 0 0
60 30 1 0 0 0 0
61 22 1 0 0 0 0
61 41 1 0 0 0 0
62 25 1 0 0 0 0
62 42 1 0 0 0 0
63 26 1 0 0 0 0
63 43 1 0 0 0 0
64 29 1 0 0 0 0
64 43 1 0 0 0 0
65 38 1 0 0 0 0
65 42 1 0 0 0 0
66 39 1 0 0 0 0
66 41 1 0 0 0 0
67 40 1 0 0 0 0
67 47 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335745
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C48H78O19/c1-21(2)15-23(51)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(52)60-20-48)64-43-39(66-41-36(58)34(56)31(53)22(3)61-41)38(33(55)26(19-50)63-43)65-42-37(59)35(57)32(54)25(18-49)62-42/h15,22-29,31-43,49-51,53-59H,9-14,16-20H2,1-8H3
> <INCHI_KEY>
WGBVZRNBBJVXAT-UHFFFAOYNA-N
> <FORMULA>
C48H78O19
> <MOLECULAR_WEIGHT>
959.133
> <EXACT_MASS>
958.513730292
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
145
> <JCHEM_AVERAGE_POLARIZABILITY>
101.9574116581016
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-7'-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthren]-5-one
> <JCHEM_LOGP>
0.04303419833333383
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.375797225504824
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.884673820065064
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981090993614149
> <JCHEM_POLAR_SURFACE_AREA>
296.50999999999993
> <JCHEM_REFRACTIVITY>
232.46540000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-7'-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-decahydrospiro[oxolane-3,1'-phenanthren]-5-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335745 (Hoduloside II)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -0.343 3.890 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.633 2.098 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 14.750 -3.167 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 13.170 -2.889 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 15.682 -2.675 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.698 1.993 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 9.618 -1.608 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.618 1.048 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.846 3.157 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 11.272 2.575 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.898 -2.002 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 15.549 0.829 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 14.124 1.411 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.473 -1.420 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.197 4.705 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.173 2.913 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.359 1.118 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 24.486 4.383 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 19.200 3.660 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.886 -0.852 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.162 3.564 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 16.176 -3.749 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.702 4.379 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 8.629 2.213 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 24.695 2.857 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 19.409 2.134 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.115 -1.059 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.481 1.049 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 15.758 -0.697 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.494 -0.156 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 16.384 -5.274 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 26.120 2.275 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 20.835 1.552 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 17.810 -5.857 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 26.329 0.749 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 19.027 -4.913 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 25.112 -0.195 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 21.043 0.026 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 19.827 -0.918 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.204 2.796 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 18.818 -3.387 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 23.686 0.388 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 18.401 -0.336 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 14.541 -1.641 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 12.907 0.467 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 10.264 0.106 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.678 2.587 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.838 0.688 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 25.703 5.326 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 20.417 4.603 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 4.737 5.520 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 4.954 -0.204 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 15.167 -6.218 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 27.337 3.219 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 22.052 2.495 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 18.019 -7.382 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 27.755 0.167 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 20.453 -5.495 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 25.321 -1.721 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 7.437 -1.373 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 17.392 -2.805 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 23.478 1.913 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 18.192 1.190 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 17.184 -1.279 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 22.469 -0.556 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 20.035 -2.443 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 6.260 4.013 0.000 0.00 0.00 O+0 CONECT 1 21 CONECT 2 21 CONECT 3 22 CONECT 4 44 CONECT 5 44 CONECT 6 45 CONECT 7 46 CONECT 8 47 CONECT 9 10 24 CONECT 10 9 28 CONECT 11 14 27 CONECT 12 13 29 CONECT 13 12 45 CONECT 14 11 46 CONECT 15 21 23 CONECT 16 23 47 CONECT 17 30 48 CONECT 18 25 49 CONECT 19 26 50 CONECT 20 48 60 CONECT 21 1 2 15 CONECT 22 3 31 61 CONECT 23 15 16 51 CONECT 24 9 40 48 CONECT 25 18 32 62 CONECT 26 19 33 63 CONECT 27 11 44 45 CONECT 28 10 45 46 CONECT 29 12 44 64 CONECT 30 17 52 60 CONECT 31 22 34 53 CONECT 32 25 35 54 CONECT 33 26 38 55 CONECT 34 31 36 56 CONECT 35 32 37 57 CONECT 36 34 41 58 CONECT 37 35 42 59 CONECT 38 33 39 65 CONECT 39 38 43 66 CONECT 40 24 47 67 CONECT 41 36 61 66 CONECT 42 37 62 65 CONECT 43 39 63 64 CONECT 44 4 5 27 29 CONECT 45 6 13 27 28 CONECT 46 7 14 28 48 CONECT 47 8 16 40 67 CONECT 48 17 20 24 46 CONECT 49 18 CONECT 50 19 CONECT 51 23 CONECT 52 30 CONECT 53 31 CONECT 54 32 CONECT 55 33 CONECT 56 34 CONECT 57 35 CONECT 58 36 CONECT 59 37 CONECT 60 20 30 CONECT 61 22 41 CONECT 62 25 42 CONECT 63 26 43 CONECT 64 29 43 CONECT 65 38 42 CONECT 66 39 41 CONECT 67 40 47 MASTER 0 0 0 0 0 0 0 0 67 0 148 0 END SMILES for NP0335745 (Hoduloside II)CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O INCHI for NP0335745 (Hoduloside II)InChI=1/C48H78O19/c1-21(2)15-23(51)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(52)60-20-48)64-43-39(66-41-36(58)34(56)31(53)22(3)61-41)38(33(55)26(19-50)63-43)65-42-37(59)35(57)32(54)25(18-49)62-42/h15,22-29,31-43,49-51,53-59H,9-14,16-20H2,1-8H3 3D Structure for NP0335745 (Hoduloside II) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H78O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 959.1330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 958.51373 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-7'-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthren]-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-7'-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-decahydrospiro[oxolane-3,1'-phenanthren]-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C48H78O19/c1-21(2)15-23(51)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(52)60-20-48)64-43-39(66-41-36(58)34(56)31(53)22(3)61-41)38(33(55)26(19-50)63-43)65-42-37(59)35(57)32(54)25(18-49)62-42/h15,22-29,31-43,49-51,53-59H,9-14,16-20H2,1-8H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WGBVZRNBBJVXAT-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
