Showing NP-Card for TPU-0031-A (NP0003783)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:56:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003783 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | TPU-0031-A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | TPU-0031-A is found in Streptomyces. TPU-0031-A was first documented in 2001 (PMID: 11480888). Based on a literature review very few articles have been published on {[(3S,4R,5S,6S)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003783 (TPU-0031-A)
Mrv1652307012117483D
77 80 0 0 0 0 999 V2000
-9.1195 1.9196 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6840 0.7524 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3332 0.5111 0.1132 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2484 -0.8250 0.8247 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7964 -0.7444 2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8831 -1.5260 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5038 -1.5145 3.7090 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3889 -2.3194 1.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8415 -1.3415 0.9640 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2998 -0.9890 2.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9897 -0.6612 -0.0916 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8304 -1.3602 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 -0.8089 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3013 0.4897 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 0.9121 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0642 0.0424 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 0.4204 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 1.7120 0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 -0.5159 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 -0.1694 -0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 0.2889 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 0.3952 -2.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 0.6259 -1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5618 0.7016 -2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9030 1.0181 -2.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5057 1.2473 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8515 1.5629 -1.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8369 1.1790 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4265 1.4552 0.9842 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2697 0.4279 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5876 -0.7460 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1874 -1.3973 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5260 -1.6174 1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4864 0.8602 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0269 -1.8111 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 -2.6795 -1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7567 -2.1293 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -1.2688 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 -1.6583 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7055 -0.5553 -1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6408 0.4739 -1.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9150 1.7754 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6499 0.2522 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5785 2.8287 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0444 1.8798 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1839 2.0860 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 1.3185 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8213 -1.5629 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5259 -1.4798 3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9041 -1.5407 4.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7509 -2.4234 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1367 -1.7623 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7548 0.3376 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 1.2302 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 1.9354 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 2.4749 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 -0.2717 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0310 0.5080 -3.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4507 1.0790 -3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3410 1.7403 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6116 1.6917 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0084 2.4571 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7175 0.7068 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3726 -2.5226 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8803 -1.1405 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1309 -1.3487 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8839 -2.3892 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0272 -0.9620 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2162 -2.0918 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9375 0.8022 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 -2.7140 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5451 2.5660 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3990 2.1249 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 1.5723 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7995 -0.8441 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6415 0.6858 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2003 0.6429 -3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
4 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 3 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
28 34 2 0 0 0 0
19 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
11 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
41 3 1 0 0 0 0
39 13 1 0 0 0 0
38 16 1 0 0 0 0
34 23 1 0 0 0 0
1 44 1 0 0 0 0
1 45 1 0 0 0 0
1 46 1 0 0 0 0
3 47 1 1 0 0 0
4 48 1 6 0 0 0
7 49 1 0 0 0 0
7 50 1 0 0 0 0
9 51 1 6 0 0 0
10 52 1 0 0 0 0
11 53 1 1 0 0 0
14 54 1 0 0 0 0
15 55 1 0 0 0 0
18 56 1 0 0 0 0
20 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
27 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
39 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
M END
3D MOL for NP0003783 (TPU-0031-A)
RDKit 3D
77 80 0 0 0 0 0 0 0 0999 V2000
-9.1195 1.9196 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6840 0.7524 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3332 0.5111 0.1132 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2484 -0.8250 0.8247 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7964 -0.7444 2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8831 -1.5260 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5038 -1.5145 3.7090 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3889 -2.3194 1.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8415 -1.3415 0.9640 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2998 -0.9890 2.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9897 -0.6612 -0.0916 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8304 -1.3602 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 -0.8089 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3013 0.4897 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 0.9121 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0642 0.0424 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 0.4204 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 1.7120 0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 -0.5159 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 -0.1694 -0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 0.2889 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 0.3952 -2.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 0.6259 -1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5618 0.7016 -2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9030 1.0181 -2.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5057 1.2473 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8515 1.5629 -1.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8369 1.1790 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4265 1.4552 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2697 0.4279 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5876 -0.7460 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1874 -1.3973 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5260 -1.6174 1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4864 0.8602 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0269 -1.8111 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 -2.6795 -1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7567 -2.1293 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -1.2688 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 -1.6583 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7055 -0.5553 -1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6408 0.4739 -1.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9150 1.7754 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6499 0.2522 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5785 2.8287 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0444 1.8798 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1839 2.0860 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 1.3185 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8213 -1.5629 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5259 -1.4798 3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9041 -1.5407 4.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7509 -2.4234 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1367 -1.7623 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7548 0.3376 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 1.2302 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 1.9354 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 2.4749 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 -0.2717 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0310 0.5080 -3.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4507 1.0790 -3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3410 1.7403 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6116 1.6917 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0084 2.4571 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7175 0.7068 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3726 -2.5226 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8803 -1.1405 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1309 -1.3487 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8839 -2.3892 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0272 -0.9620 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2162 -2.0918 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9375 0.8022 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 -2.7140 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5451 2.5660 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3990 2.1249 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 1.5723 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7995 -0.8441 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6415 0.6858 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2003 0.6429 -3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 2 0
4 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 3
31 32 1 0
31 33 1 0
28 34 2 0
19 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 2 0
11 40 1 0
40 41 1 0
41 42 1 6
41 43 1 0
41 3 1 0
39 13 1 0
38 16 1 0
34 23 1 0
1 44 1 0
1 45 1 0
1 46 1 0
3 47 1 1
4 48 1 6
7 49 1 0
7 50 1 0
9 51 1 6
10 52 1 0
11 53 1 1
14 54 1 0
15 55 1 0
18 56 1 0
20 57 1 0
24 58 1 0
25 59 1 0
27 60 1 0
29 61 1 0
29 62 1 0
30 63 1 0
32 64 1 0
32 65 1 0
32 66 1 0
33 67 1 0
33 68 1 0
33 69 1 0
34 70 1 0
39 71 1 0
42 72 1 0
42 73 1 0
42 74 1 0
43 75 1 0
43 76 1 0
43 77 1 0
M END
3D SDF for NP0003783 (TPU-0031-A)
Mrv1652307012117483D
77 80 0 0 0 0 999 V2000
-9.1195 1.9196 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6840 0.7524 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3332 0.5111 0.1132 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2484 -0.8250 0.8247 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7964 -0.7444 2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8831 -1.5260 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5038 -1.5145 3.7090 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3889 -2.3194 1.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8415 -1.3415 0.9640 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2998 -0.9890 2.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9897 -0.6612 -0.0916 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8304 -1.3602 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 -0.8089 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3013 0.4897 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 0.9121 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0642 0.0424 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 0.4204 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 1.7120 0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 -0.5159 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 -0.1694 -0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 0.2889 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 0.3952 -2.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 0.6259 -1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5618 0.7016 -2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9030 1.0181 -2.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5057 1.2473 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8515 1.5629 -1.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8369 1.1790 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4265 1.4552 0.9842 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2697 0.4279 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5876 -0.7460 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1874 -1.3973 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5260 -1.6174 1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4864 0.8602 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0269 -1.8111 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 -2.6795 -1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7567 -2.1293 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -1.2688 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 -1.6583 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7055 -0.5553 -1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6408 0.4739 -1.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9150 1.7754 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6499 0.2522 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5785 2.8287 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0444 1.8798 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1839 2.0860 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 1.3185 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8213 -1.5629 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5259 -1.4798 3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9041 -1.5407 4.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7509 -2.4234 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1367 -1.7623 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7548 0.3376 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 1.2302 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 1.9354 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 2.4749 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 -0.2717 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0310 0.5080 -3.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4507 1.0790 -3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3410 1.7403 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6116 1.6917 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0084 2.4571 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7175 0.7068 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3726 -2.5226 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8803 -1.1405 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1309 -1.3487 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8839 -2.3892 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0272 -0.9620 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2162 -2.0918 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9375 0.8022 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 -2.7140 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5451 2.5660 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3990 2.1249 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 1.5723 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7995 -0.8441 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6415 0.6858 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2003 0.6429 -3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
4 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 3 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
28 34 2 0 0 0 0
19 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
11 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
41 3 1 0 0 0 0
39 13 1 0 0 0 0
38 16 1 0 0 0 0
34 23 1 0 0 0 0
1 44 1 0 0 0 0
1 45 1 0 0 0 0
1 46 1 0 0 0 0
3 47 1 1 0 0 0
4 48 1 6 0 0 0
7 49 1 0 0 0 0
7 50 1 0 0 0 0
9 51 1 6 0 0 0
10 52 1 0 0 0 0
11 53 1 1 0 0 0
14 54 1 0 0 0 0
15 55 1 0 0 0 0
18 56 1 0 0 0 0
20 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
27 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
39 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003783
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C1=C(O[H])C2=C([H])C([H])=C(O[C@@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC(=O)N([H])[H])[C@]3([H])O[H])C([H])=C2OC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H34N2O11/c1-14(2)6-7-15-12-16(8-11-19(15)33)26(36)32-21-22(34)18-10-9-17(13-20(18)41-27(21)37)40-28-23(35)24(42-29(31)38)25(39-5)30(3,4)43-28/h6,8-13,23-25,28,33-35H,7H2,1-5H3,(H2,31,38)(H,32,36)/t23-,24+,25-,28-/m0/s1
> <INCHI_KEY>
SRAAUSFKQABSHS-GIBNYFNHSA-N
> <FORMULA>
C30H34N2O11
> <MOLECULAR_WEIGHT>
598.605
> <EXACT_MASS>
598.216259923
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
62.76654975531129
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4R,5S,6S)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate
> <ALOGPS_LOGP>
2.88
> <JCHEM_LOGP>
2.750389776666666
> <ALOGPS_LOGS>
-4.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.243928029028654
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.424802611536645
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9259732803705725
> <JCHEM_POLAR_SURFACE_AREA>
196.09999999999997
> <JCHEM_REFRACTIVITY>
153.203
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.33e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5S,6S)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003783 (TPU-0031-A)
RDKit 3D
77 80 0 0 0 0 0 0 0 0999 V2000
-9.1195 1.9196 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6840 0.7524 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3332 0.5111 0.1132 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2484 -0.8250 0.8247 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7964 -0.7444 2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8831 -1.5260 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5038 -1.5145 3.7090 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3889 -2.3194 1.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8415 -1.3415 0.9640 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2998 -0.9890 2.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9897 -0.6612 -0.0916 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8304 -1.3602 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 -0.8089 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3013 0.4897 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 0.9121 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0642 0.0424 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 0.4204 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 1.7120 0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 -0.5159 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 -0.1694 -0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 0.2889 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 0.3952 -2.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 0.6259 -1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5618 0.7016 -2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9030 1.0181 -2.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5057 1.2473 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8515 1.5629 -1.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8369 1.1790 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4265 1.4552 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2697 0.4279 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5876 -0.7460 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1874 -1.3973 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5260 -1.6174 1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4864 0.8602 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0269 -1.8111 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 -2.6795 -1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7567 -2.1293 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -1.2688 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 -1.6583 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7055 -0.5553 -1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6408 0.4739 -1.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9150 1.7754 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6499 0.2522 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5785 2.8287 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0444 1.8798 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1839 2.0860 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 1.3185 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8213 -1.5629 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5259 -1.4798 3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9041 -1.5407 4.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7509 -2.4234 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1367 -1.7623 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7548 0.3376 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 1.2302 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 1.9354 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 2.4749 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 -0.2717 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0310 0.5080 -3.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4507 1.0790 -3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3410 1.7403 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6116 1.6917 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0084 2.4571 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7175 0.7068 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3726 -2.5226 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8803 -1.1405 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1309 -1.3487 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8839 -2.3892 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0272 -0.9620 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2162 -2.0918 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9375 0.8022 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 -2.7140 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5451 2.5660 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3990 2.1249 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 1.5723 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7995 -0.8441 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6415 0.6858 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2003 0.6429 -3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 2 0
4 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 3
31 32 1 0
31 33 1 0
28 34 2 0
19 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 2 0
11 40 1 0
40 41 1 0
41 42 1 6
41 43 1 0
41 3 1 0
39 13 1 0
38 16 1 0
34 23 1 0
1 44 1 0
1 45 1 0
1 46 1 0
3 47 1 1
4 48 1 6
7 49 1 0
7 50 1 0
9 51 1 6
10 52 1 0
11 53 1 1
14 54 1 0
15 55 1 0
18 56 1 0
20 57 1 0
24 58 1 0
25 59 1 0
27 60 1 0
29 61 1 0
29 62 1 0
30 63 1 0
32 64 1 0
32 65 1 0
32 66 1 0
33 67 1 0
33 68 1 0
33 69 1 0
34 70 1 0
39 71 1 0
42 72 1 0
42 73 1 0
42 74 1 0
43 75 1 0
43 76 1 0
43 77 1 0
M END
PDB for NP0003783 (TPU-0031-A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -9.120 1.920 0.493 0.00 0.00 C+0 HETATM 2 O UNK 0 -8.684 0.752 -0.127 0.00 0.00 O+0 HETATM 3 C UNK 0 -7.333 0.511 0.113 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.248 -0.825 0.825 0.00 0.00 C+0 HETATM 5 O UNK 0 -7.796 -0.744 2.109 0.00 0.00 O+0 HETATM 6 C UNK 0 -8.883 -1.526 2.439 0.00 0.00 C+0 HETATM 7 N UNK 0 -9.504 -1.515 3.709 0.00 0.00 N+0 HETATM 8 O UNK 0 -9.389 -2.319 1.576 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.841 -1.341 0.964 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.300 -0.989 2.200 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.990 -0.661 -0.092 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.830 -1.360 -0.378 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.586 -0.809 -0.307 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.301 0.490 0.011 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.964 0.912 0.045 0.00 0.00 C+0 HETATM 16 C UNK 0 0.064 0.042 -0.237 0.00 0.00 C+0 HETATM 17 C UNK 0 1.390 0.420 -0.212 0.00 0.00 C+0 HETATM 18 O UNK 0 1.744 1.712 0.101 0.00 0.00 O+0 HETATM 19 C UNK 0 2.371 -0.516 -0.506 0.00 0.00 C+0 HETATM 20 N UNK 0 3.760 -0.169 -0.491 0.00 0.00 N+0 HETATM 21 C UNK 0 4.434 0.289 -1.657 0.00 0.00 C+0 HETATM 22 O UNK 0 3.817 0.395 -2.727 0.00 0.00 O+0 HETATM 23 C UNK 0 5.858 0.626 -1.563 0.00 0.00 C+0 HETATM 24 C UNK 0 6.562 0.702 -2.768 0.00 0.00 C+0 HETATM 25 C UNK 0 7.903 1.018 -2.723 0.00 0.00 C+0 HETATM 26 C UNK 0 8.506 1.247 -1.513 0.00 0.00 C+0 HETATM 27 O UNK 0 9.851 1.563 -1.489 0.00 0.00 O+0 HETATM 28 C UNK 0 7.837 1.179 -0.319 0.00 0.00 C+0 HETATM 29 C UNK 0 8.427 1.455 0.984 0.00 0.00 C+0 HETATM 30 C UNK 0 9.270 0.428 1.563 0.00 0.00 C+0 HETATM 31 C UNK 0 9.588 -0.746 1.105 0.00 0.00 C+0 HETATM 32 C UNK 0 9.187 -1.397 -0.150 0.00 0.00 C+0 HETATM 33 C UNK 0 10.526 -1.617 1.982 0.00 0.00 C+0 HETATM 34 C UNK 0 6.486 0.860 -0.370 0.00 0.00 C+0 HETATM 35 C UNK 0 2.027 -1.811 -0.821 0.00 0.00 C+0 HETATM 36 O UNK 0 2.926 -2.680 -1.094 0.00 0.00 O+0 HETATM 37 O UNK 0 0.757 -2.129 -0.834 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.217 -1.269 -0.559 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.535 -1.658 -0.585 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.705 -0.555 -1.298 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.641 0.474 -1.227 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.915 1.775 -1.439 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.650 0.252 -2.329 0.00 0.00 C+0 HETATM 44 H UNK 0 -8.579 2.829 0.157 0.00 0.00 H+0 HETATM 45 H UNK 0 -9.044 1.880 1.590 0.00 0.00 H+0 HETATM 46 H UNK 0 -10.184 2.086 0.234 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.944 1.319 0.740 0.00 0.00 H+0 HETATM 48 H UNK 0 -7.821 -1.563 0.230 0.00 0.00 H+0 HETATM 49 H UNK 0 -10.526 -1.480 3.822 0.00 0.00 H+0 HETATM 50 H UNK 0 -8.904 -1.541 4.557 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.751 -2.423 0.851 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.137 -1.762 2.788 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.755 0.338 0.300 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.072 1.230 0.243 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.761 1.935 0.298 0.00 0.00 H+0 HETATM 56 H UNK 0 1.165 2.475 0.329 0.00 0.00 H+0 HETATM 57 H UNK 0 4.248 -0.272 0.416 0.00 0.00 H+0 HETATM 58 H UNK 0 6.031 0.508 -3.701 0.00 0.00 H+0 HETATM 59 H UNK 0 8.451 1.079 -3.650 0.00 0.00 H+0 HETATM 60 H UNK 0 10.341 1.740 -0.630 0.00 0.00 H+0 HETATM 61 H UNK 0 7.612 1.692 1.748 0.00 0.00 H+0 HETATM 62 H UNK 0 9.008 2.457 0.945 0.00 0.00 H+0 HETATM 63 H UNK 0 9.717 0.707 2.580 0.00 0.00 H+0 HETATM 64 H UNK 0 9.373 -2.523 -0.022 0.00 0.00 H+0 HETATM 65 H UNK 0 9.880 -1.141 -0.991 0.00 0.00 H+0 HETATM 66 H UNK 0 8.131 -1.349 -0.410 0.00 0.00 H+0 HETATM 67 H UNK 0 9.884 -2.389 2.450 0.00 0.00 H+0 HETATM 68 H UNK 0 11.027 -0.962 2.715 0.00 0.00 H+0 HETATM 69 H UNK 0 11.216 -2.092 1.279 0.00 0.00 H+0 HETATM 70 H UNK 0 5.938 0.802 0.553 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.716 -2.714 -0.847 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.545 2.566 -1.886 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.399 2.125 -0.519 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.100 1.572 -2.176 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.800 -0.844 -2.484 0.00 0.00 H+0 HETATM 76 H UNK 0 -8.642 0.686 -2.094 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.200 0.643 -3.262 0.00 0.00 H+0 CONECT 1 2 44 45 46 CONECT 2 1 3 CONECT 3 2 4 41 47 CONECT 4 3 5 9 48 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 49 50 CONECT 8 6 CONECT 9 4 10 11 51 CONECT 10 9 52 CONECT 11 9 12 40 53 CONECT 12 11 13 CONECT 13 12 14 39 CONECT 14 13 15 54 CONECT 15 14 16 55 CONECT 16 15 17 38 CONECT 17 16 18 19 CONECT 18 17 56 CONECT 19 17 20 35 CONECT 20 19 21 57 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 34 CONECT 24 23 25 58 CONECT 25 24 26 59 CONECT 26 25 27 28 CONECT 27 26 60 CONECT 28 26 29 34 CONECT 29 28 30 61 62 CONECT 30 29 31 63 CONECT 31 30 32 33 CONECT 32 31 64 65 66 CONECT 33 31 67 68 69 CONECT 34 28 23 70 CONECT 35 19 36 37 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 16 CONECT 39 38 13 71 CONECT 40 11 41 CONECT 41 40 42 43 3 CONECT 42 41 72 73 74 CONECT 43 41 75 76 77 CONECT 44 1 CONECT 45 1 CONECT 46 1 CONECT 47 3 CONECT 48 4 CONECT 49 7 CONECT 50 7 CONECT 51 9 CONECT 52 10 CONECT 53 11 CONECT 54 14 CONECT 55 15 CONECT 56 18 CONECT 57 20 CONECT 58 24 CONECT 59 25 CONECT 60 27 CONECT 61 29 CONECT 62 29 CONECT 63 30 CONECT 64 32 CONECT 65 32 CONECT 66 32 CONECT 67 33 CONECT 68 33 CONECT 69 33 CONECT 70 34 CONECT 71 39 CONECT 72 42 CONECT 73 42 CONECT 74 42 CONECT 75 43 CONECT 76 43 CONECT 77 43 MASTER 0 0 0 0 0 0 0 0 77 0 160 0 END SMILES for NP0003783 (TPU-0031-A)[H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C1=C(O[H])C2=C([H])C([H])=C(O[C@@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC(=O)N([H])[H])[C@]3([H])O[H])C([H])=C2OC1=O INCHI for NP0003783 (TPU-0031-A)InChI=1S/C30H34N2O11/c1-14(2)6-7-15-12-16(8-11-19(15)33)26(36)32-21-22(34)18-10-9-17(13-20(18)41-27(21)37)40-28-23(35)24(42-29(31)38)25(39-5)30(3,4)43-28/h6,8-13,23-25,28,33-35H,7H2,1-5H3,(H2,31,38)(H,32,36)/t23-,24+,25-,28-/m0/s1 3D Structure for NP0003783 (TPU-0031-A) | 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| Synonyms |
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| Chemical Formula | C30H34N2O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 598.6050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 598.21626 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,4R,5S,6S)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,4R,5S,6S)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@H]1[C@H](OC(N)=O)[C@H](O)[C@@H](OC2=CC3=C(C=C2)C(O)=C(NC(=O)C2=CC(CC=C(C)C)=C(O)C=C2)C(=O)O3)OC1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H34N2O11/c1-14(2)6-7-15-12-16(8-11-19(15)33)26(36)32-21-22(34)18-10-9-17(13-20(18)41-27(21)37)40-28-23(35)24(42-29(31)38)25(39-5)30(3,4)43-28/h6,8-13,23-25,28,33-35H,7H2,1-5H3,(H2,31,38)(H,32,36)/t23-,24+,25-,28-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SRAAUSFKQABSHS-GIBNYFNHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA012524 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442676 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 54720248 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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