Showing NP-Card for Nobotanin M (NP0074278)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 19:26:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 19:26:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0074278 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nobotanin M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-{[(1S,2R,19S,20R,22S)-28-(6-{[(1R,2R)-1-[(10S,11S)-11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]Octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-2-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)propoxy]carbonyl}-2,3,4-trihydroxyphenoxy)-7,8,9,12,13,29,30,33,34,35-decahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy}-3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Nobotanin M is found in Tibouchina multiflora and Tibouchina semidecandra. It was first documented in 2022 (PMID: 35489815). Based on a literature review a significant number of articles have been published on (2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-{[(1S,2R,19S,20R,22S)-28-(6-{[(1R,2R)-1-[(10S,11S)-11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]Octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-2-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)propoxy]carbonyl}-2,3,4-trihydroxyphenoxy)-7,8,9,12,13,29,30,33,34,35-decahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy}-3,4,5-trihydroxybenzoate (PMID: 35489814) (PMID: 35489813) (PMID: 35489812) (PMID: 35489811). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0074278 (Nobotanin M)
Mrv1652304282221262D
168184 0 0 1 0 999 V2000
2.3530 2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 2.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1433 3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8078 4.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 4.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 3.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6819 3.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 5.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 5.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4791 5.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 6.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 6.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8620 6.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 5.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 5.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 6.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1458 7.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2729 5.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2807 6.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0622 5.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5965 5.0993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7061 4.2817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3563 3.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6581 3.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8331 3.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5931 2.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4691 3.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1224 4.4715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0128 5.2892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2498 5.6031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1402 6.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5113 6.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8387 6.8178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6839 7.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3372 8.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1002 7.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2098 7.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5565 6.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7547 6.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6661 5.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9727 6.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6261 7.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5164 8.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7535 8.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6439 9.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1698 8.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3890 6.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0423 7.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8053 7.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4586 7.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3490 8.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5860 8.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9327 8.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5000 9.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4764 9.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0023 9.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9149 6.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2616 5.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6779 6.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7875 5.2311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1342 4.7273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2438 3.9096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0068 3.5957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6601 4.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5504 4.9172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2038 5.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9667 5.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6200 5.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3830 5.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5104 6.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7475 6.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6378 7.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2911 8.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0541 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1637 6.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7074 8.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1815 8.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8749 7.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1164 2.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8793 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5327 2.9679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9890 1.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7519 1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8615 0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2082 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4453 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3356 1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7920 -0.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3179 -0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6245 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5905 3.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3712 5.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2276 9.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4646 9.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8113 8.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9209 8.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0484 9.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3550 10.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8809 9.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8854 4.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9950 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7626 2.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7579 3.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4113 3.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1742 3.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2838 2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6305 1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8676 2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7402 1.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0468 2.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8275 3.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4392 1.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 1.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 0.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 0.2199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5273 -0.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3523 -0.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7648 0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5898 0.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7648 -1.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4589 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8607 -2.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7648 -2.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3523 -3.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 -3.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 -2.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 -1.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3523 -1.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 -1.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 -2.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 -3.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 -4.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 -4.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 -4.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 -4.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 -3.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7648 -4.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5898 -4.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0023 -3.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5898 -2.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8273 -3.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0023 -4.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3523 -4.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 0.9344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1148 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 2.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0794 2.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7468 3.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8863 2.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4384 3.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2453 3.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5003 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9483 1.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1413 2.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2032 1.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3073 2.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7974 3.8596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3523 0.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6546 1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0415 1.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 -0.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
6 9 1 0 0 0 0
5 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
10 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
13 18 1 0 0 0 0
11 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
22 21 1 6 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
4 26 1 0 0 0 0
26 27 2 0 0 0 0
23 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
22 31 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
30 41 1 6 0 0 0
38 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
37 45 1 0 0 0 0
45 46 1 0 0 0 0
44 47 1 0 0 0 0
43 48 1 0 0 0 0
48 49 1 0 0 0 0
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50 51 1 0 0 0 0
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53 56 1 0 0 0 0
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50 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
61 60 1 1 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
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66 67 1 1 0 0 0
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69 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
71 76 1 0 0 0 0
75 77 1 0 0 0 0
74 78 1 0 0 0 0
73 79 1 0 0 0 0
64 80 1 6 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
83 88 1 0 0 0 0
87 89 1 0 0 0 0
86 90 1 0 0 0 0
85 91 1 0 0 0 0
63 92 1 6 0 0 0
62 93 1 6 0 0 0
36 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
35 97 1 0 0 0 0
96 98 1 0 0 0 0
95 99 1 0 0 0 0
94100 1 0 0 0 0
29101 1 1 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 2 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
104109 1 0 0 0 0
108110 1 0 0 0 0
107111 1 0 0 0 0
106112 1 0 0 0 0
1113 1 0 0 0 0
113114 2 0 0 0 0
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115116 2 0 0 0 0
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118117 1 6 0 0 0
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121122 2 0 0 0 0
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123124 1 0 0 0 0
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164165 2 0 0 0 0
113165 1 0 0 0 0
165166 1 0 0 0 0
164167 1 0 0 0 0
163168 1 0 0 0 0
M END
3D MOL for NP0074278 (Nobotanin M)
RDKit 3D
242258 0 0 0 0 0 0 0 0999 V2000
-0.8490 5.4226 7.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 4.7644 6.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0587 5.1143 5.7162 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0281 6.1126 5.9370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0663 7.4253 6.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 7.9786 7.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 8.5468 5.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4755 9.3912 6.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1127 10.5196 5.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8775 11.2752 6.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 10.8752 4.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5994 12.0384 4.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2005 10.1212 3.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1181 10.5811 2.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5345 8.9221 4.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7957 8.2904 2.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4570 7.9681 2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 7.6156 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 7.5608 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 7.2094 -0.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 7.8606 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
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3170 1 6
2169 1 0
M END
3D SDF for NP0074278 (Nobotanin M)
Mrv1652304282221262D
168184 0 0 1 0 999 V2000
2.3530 2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 2.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1433 3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8078 4.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 4.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 3.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6819 3.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 5.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 5.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4791 5.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 6.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 6.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8620 6.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 5.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 5.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 6.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1458 7.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2729 5.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2807 6.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0622 5.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5965 5.0993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7061 4.2817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3563 3.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6581 3.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8331 3.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5931 2.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4691 3.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1224 4.4715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0128 5.2892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2498 5.6031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1402 6.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5113 6.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8387 6.8178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6839 7.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3372 8.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1002 7.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2098 7.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5565 6.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7547 6.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6661 5.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9727 6.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6261 7.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5164 8.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7535 8.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6439 9.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1698 8.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3890 6.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0423 7.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8053 7.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4586 7.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3490 8.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5860 8.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9327 8.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5000 9.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4764 9.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0023 9.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9149 6.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2616 5.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6779 6.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7875 5.2311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1342 4.7273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2438 3.9096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0068 3.5957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6601 4.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5504 4.9172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2038 5.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9667 5.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6200 5.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3830 5.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5104 6.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7475 6.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6378 7.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2911 8.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0541 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1637 6.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7074 8.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1815 8.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8749 7.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1164 2.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8793 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5327 2.9679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9890 1.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7519 1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8615 0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2082 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4453 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3356 1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7920 -0.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3179 -0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6245 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5905 3.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3712 5.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2276 9.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4646 9.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8113 8.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9209 8.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0484 9.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3550 10.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8809 9.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8854 4.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9950 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7626 2.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7579 3.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4113 3.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1742 3.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2838 2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6305 1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8676 2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7402 1.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0468 2.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8275 3.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4392 1.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 1.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 0.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 0.2199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5273 -0.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3523 -0.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7648 0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5898 0.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7648 -1.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4589 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8607 -2.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7648 -2.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3523 -3.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 -3.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 -2.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 -1.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3523 -1.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 -1.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 -2.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 -3.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 -4.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 -4.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 -4.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 -4.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 -3.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7648 -4.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5898 -4.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0023 -3.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5898 -2.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8273 -3.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0023 -4.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3523 -4.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 0.9344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1148 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 2.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0794 2.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7468 3.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8863 2.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4384 3.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2453 3.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5003 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9483 1.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1413 2.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2032 1.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3073 2.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7974 3.8596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3523 0.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6546 1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0415 1.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 -0.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
6 9 1 0 0 0 0
5 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
10 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
13 18 1 0 0 0 0
11 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
22 21 1 6 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
4 26 1 0 0 0 0
26 27 2 0 0 0 0
23 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
22 31 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
30 41 1 6 0 0 0
38 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
37 45 1 0 0 0 0
45 46 1 0 0 0 0
44 47 1 0 0 0 0
43 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
49 54 1 0 0 0 0
54 55 1 0 0 0 0
53 56 1 0 0 0 0
52 57 1 0 0 0 0
50 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
61 60 1 1 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
61 66 1 0 0 0 0
66 67 1 1 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
71 76 1 0 0 0 0
75 77 1 0 0 0 0
74 78 1 0 0 0 0
73 79 1 0 0 0 0
64 80 1 6 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
83 88 1 0 0 0 0
87 89 1 0 0 0 0
86 90 1 0 0 0 0
85 91 1 0 0 0 0
63 92 1 6 0 0 0
62 93 1 6 0 0 0
36 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
35 97 1 0 0 0 0
96 98 1 0 0 0 0
95 99 1 0 0 0 0
94100 1 0 0 0 0
29101 1 1 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 2 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
104109 1 0 0 0 0
108110 1 0 0 0 0
107111 1 0 0 0 0
106112 1 0 0 0 0
1113 1 0 0 0 0
113114 2 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
115117 1 0 0 0 0
118117 1 6 0 0 0
119118 1 1 0 0 0
119120 1 0 0 0 0
120121 1 1 0 0 0
121122 2 0 0 0 0
120123 1 0 0 0 0
123124 1 0 0 0 0
124125 2 0 0 0 0
124126 1 0 0 0 0
126127 2 0 0 0 0
127128 1 0 0 0 0
128129 2 0 0 0 0
129130 1 0 0 0 0
130131 2 0 0 0 0
130132 1 0 0 0 0
119132 1 0 0 0 0
129133 1 0 0 0 0
133134 2 0 0 0 0
134135 1 0 0 0 0
135136 2 0 0 0 0
128136 1 0 0 0 0
136137 1 0 0 0 0
135138 1 0 0 0 0
134139 1 0 0 0 0
127140 1 0 0 0 0
140141 2 0 0 0 0
141142 1 0 0 0 0
142143 2 0 0 0 0
126143 1 0 0 0 0
142144 1 0 0 0 0
141145 1 0 0 0 0
140146 1 0 0 0 0
118147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
150151 2 0 0 0 0
150152 1 0 0 0 0
152153 2 0 0 0 0
153154 1 0 0 0 0
154155 2 0 0 0 0
155156 1 0 0 0 0
156157 2 0 0 0 0
152157 1 0 0 0 0
156158 1 0 0 0 0
155159 1 0 0 0 0
154160 1 0 0 0 0
147161 1 1 0 0 0
114162 1 0 0 0 0
162163 2 0 0 0 0
163164 1 0 0 0 0
164165 2 0 0 0 0
113165 1 0 0 0 0
165166 1 0 0 0 0
164167 1 0 0 0 0
163168 1 0 0 0 0
M END
> <DATABASE_ID>
NP0074278
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@H](COC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=C(OC2=CC3=C(C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]2[C@H](COC3=O)O[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H]3OC(=O)C4=C(C(O)=C(O)C(OC5=C(C=C(O)C(O)=C5O)C(=O)O[C@H]5[C@@H](COC(=O)C6=CC(O)=C(O)C(O)=C6)O[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)[C@@H]5O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]23)C(O)=C(O)C(O)=C1)[C@@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]1C=O
> <INCHI_IDENTIFIER>
InChI=1S/C102H74O66/c103-17-50-85(163-95(147)26-10-42(113)64(124)72(132)54(26)53-25(94(146)158-50)9-41(112)63(123)71(53)131)83(47(118)18-153-89(141)21-1-33(104)59(119)34(105)2-21)161-99(151)31-13-45(116)67(127)77(137)81(31)156-48-15-29-57(75(135)69(48)129)55-27(11-43(114)65(125)73(55)133)96(148)164-86-52(20-155-93(29)145)160-102(168-92(144)24-7-39(110)62(122)40(111)8-24)88-87(86)165-97(149)28-12-44(115)66(126)74(134)56(28)58-30(98(150)166-88)16-49(70(130)76(58)136)157-82-32(14-46(117)68(128)78(82)138)100(152)162-84-51(19-154-90(142)22-3-35(106)60(120)36(107)4-22)159-101(80(140)79(84)139)167-91(143)23-5-37(108)61(121)38(109)6-23/h1-17,47,50-52,79-80,83-88,101-102,104-140H,18-20H2/t47-,50-,51-,52+,79+,80-,83-,84+,85-,86+,87-,88+,101-,102-/m1/s1
> <INCHI_KEY>
TZUMJLJXOSOVIN-KHAZHOGOSA-N
> <FORMULA>
C102H74O66
> <MOLECULAR_WEIGHT>
2355.648
> <EXACT_MASS>
2354.243417303
> <JCHEM_ACCEPTOR_COUNT>
52
> <JCHEM_ATOM_COUNT>
242
> <JCHEM_AVERAGE_POLARIZABILITY>
208.37364499062647
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
37
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-{[(1S,2R,19S,20R,22S)-28-(6-{[(1R,2R)-1-[(10S,11S)-11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(14),2(7),3,5,15,17-hexaen-10-yl]-2-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)propoxy]carbonyl}-2,3,4-trihydroxyphenoxy)-7,8,9,12,13,29,30,33,34,35-decahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-14-yl]oxy}-3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
4.28
> <JCHEM_LOGP>
7.064959620333333
> <ALOGPS_LOGS>
-2.98
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
17
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
6.64771012385731
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.731499387143637
> <JCHEM_PKA_STRONGEST_BASIC>
-5.910939345281126
> <JCHEM_POLAR_SURFACE_AREA>
1118.1000000000008
> <JCHEM_REFRACTIVITY>
532.0071999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.44e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-{[(1S,2R,19S,20R,22S)-28-(6-{[(1R,2R)-1-[(10S,11S)-11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(14),2(7),3,5,15,17-hexaen-10-yl]-2-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)propoxy]carbonyl}-2,3,4-trihydroxyphenoxy)-7,8,9,12,13,29,30,33,34,35-decahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-14-yl]oxy}-3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0074278 (Nobotanin M)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 O UNK 0 4.392 4.306 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 5.297 5.552 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.829 5.391 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.734 6.637 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.108 8.044 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.576 8.205 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.671 6.959 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 3.140 7.120 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 4.950 9.612 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 7.342 9.566 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.361 10.720 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.871 12.180 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.362 12.486 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.342 11.332 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.832 9.872 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 4.299 10.018 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 3.833 11.638 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 5.872 13.946 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 9.843 11.140 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 9.857 12.680 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 11.316 10.692 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 12.314 9.519 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.518 7.992 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 11.865 6.598 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 10.562 5.778 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 9.022 5.792 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 8.574 4.319 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 13.942 7.406 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 15.162 8.347 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 14.957 9.873 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 13.533 10.459 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 13.328 11.986 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 14.021 12.539 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 16.499 12.727 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 14.343 14.452 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 15.563 15.393 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 16.987 14.807 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 17.192 13.280 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 15.972 12.340 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 14.476 11.977 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 16.177 10.814 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 18.616 12.694 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 19.835 13.635 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 19.631 15.161 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 18.207 15.747 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 18.002 17.273 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 20.850 16.102 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 21.259 13.049 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 22.479 13.989 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 23.903 13.403 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 25.123 14.344 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 24.918 15.870 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 23.494 16.456 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 22.274 15.516 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 21.467 16.827 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 23.289 17.982 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 26.138 16.810 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 24.108 11.877 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 22.888 10.937 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 25.532 11.291 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 25.737 9.765 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 24.517 8.824 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 24.722 7.298 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 26.146 6.712 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 27.365 7.652 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 27.161 9.179 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 28.380 10.119 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 29.805 9.533 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 31.024 10.474 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 32.448 9.888 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 30.819 12.000 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 29.395 12.586 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 29.191 14.112 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 30.410 15.053 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 31.834 14.467 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 32.039 12.940 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 33.054 15.407 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 30.205 16.579 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 27.766 14.698 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 26.351 5.186 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 27.775 4.600 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 28.994 5.540 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 27.979 3.073 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 29.404 2.487 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 29.608 0.961 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 28.389 0.021 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 26.965 0.607 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 26.760 2.133 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 25.745 -0.334 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 28.593 -1.506 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 31.032 0.375 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 23.502 6.358 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 23.093 9.410 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 15.358 16.919 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 13.934 17.505 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 12.714 16.565 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 12.919 15.038 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 11.290 17.150 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 13.729 19.031 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 16.578 17.859 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 16.586 7.761 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 16.791 6.235 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 16.357 4.757 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 18.215 5.649 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 19.434 6.589 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 20.859 6.003 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 21.063 4.477 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 19.844 3.536 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 18.419 4.122 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 20.048 2.010 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 22.487 3.891 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 22.078 6.943 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 4.553 2.775 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 5.698 1.744 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 7.238 1.744 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 8.645 2.371 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 8.008 0.411 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 9.548 0.411 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 10.318 -0.923 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 11.858 -0.923 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 12.628 0.411 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 14.168 0.411 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 12.628 -2.257 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 12.057 -2.968 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 10.940 -3.789 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 12.628 -4.924 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 11.858 -6.258 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 10.318 -6.258 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 9.548 -4.924 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 10.318 -3.590 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 11.858 -3.590 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 9.548 -2.257 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 8.008 -4.924 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 7.238 -6.258 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 8.008 -7.592 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 9.548 -7.592 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 10.318 -8.925 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 7.238 -8.925 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 5.698 -6.258 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 12.628 -7.592 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 14.168 -7.592 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 14.938 -6.258 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 14.168 -4.924 0.000 0.00 0.00 C+0 HETATM 144 O UNK 0 16.478 -6.258 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 14.938 -8.925 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 11.858 -8.925 0.000 0.00 0.00 O+0 HETATM 147 C UNK 0 10.318 1.744 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 9.548 3.078 0.000 0.00 0.00 C+0 HETATM 149 O UNK 0 10.318 4.412 0.000 0.00 0.00 O+0 HETATM 150 C UNK 0 11.348 5.556 0.000 0.00 0.00 C+0 HETATM 151 O UNK 0 12.594 6.461 0.000 0.00 0.00 O+0 HETATM 152 C UNK 0 12.855 5.236 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 13.885 6.380 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 15.391 6.060 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 15.867 4.596 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 14.837 3.451 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 13.330 3.771 0.000 0.00 0.00 C+0 HETATM 158 O UNK 0 15.313 1.986 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 17.374 4.275 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 16.422 7.205 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 11.858 1.744 0.000 0.00 0.00 O+0 HETATM 162 C UNK 0 5.378 0.238 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 3.913 -0.238 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 2.768 0.792 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 3.089 2.299 0.000 0.00 0.00 C+0 HETATM 166 O UNK 0 1.944 3.329 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 1.304 0.317 0.000 0.00 0.00 O+0 HETATM 168 O UNK 0 3.593 -1.744 0.000 0.00 0.00 O+0 CONECT 1 2 113 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 26 CONECT 5 4 6 10 CONECT 6 5 7 9 CONECT 7 6 2 8 CONECT 8 7 CONECT 9 6 CONECT 10 5 11 15 CONECT 11 10 12 19 CONECT 12 11 13 CONECT 13 12 14 18 CONECT 14 13 15 17 CONECT 15 14 10 16 CONECT 16 15 CONECT 17 14 CONECT 18 13 CONECT 19 11 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 31 CONECT 23 22 24 28 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 4 27 CONECT 27 26 CONECT 28 23 29 CONECT 29 28 30 101 CONECT 30 29 31 41 CONECT 31 30 22 32 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 97 CONECT 36 35 37 94 CONECT 37 36 38 45 CONECT 38 37 39 42 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 30 CONECT 42 38 43 CONECT 43 42 44 48 CONECT 44 43 45 47 CONECT 45 44 37 46 CONECT 46 45 CONECT 47 44 CONECT 48 43 49 CONECT 49 48 50 54 CONECT 50 49 51 58 CONECT 51 50 52 CONECT 52 51 53 57 CONECT 53 52 54 56 CONECT 54 53 49 55 CONECT 55 54 CONECT 56 53 CONECT 57 52 CONECT 58 50 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 66 CONECT 62 61 63 93 CONECT 63 62 64 92 CONECT 64 63 65 80 CONECT 65 64 66 CONECT 66 65 61 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 76 CONECT 72 71 73 CONECT 73 72 74 79 CONECT 74 73 75 78 CONECT 75 74 76 77 CONECT 76 75 71 CONECT 77 75 CONECT 78 74 CONECT 79 73 CONECT 80 64 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 88 CONECT 84 83 85 CONECT 85 84 86 91 CONECT 86 85 87 90 CONECT 87 86 88 89 CONECT 88 87 83 CONECT 89 87 CONECT 90 86 CONECT 91 85 CONECT 92 63 CONECT 93 62 CONECT 94 36 95 100 CONECT 95 94 96 99 CONECT 96 95 97 98 CONECT 97 96 35 CONECT 98 96 CONECT 99 95 CONECT 100 94 CONECT 101 29 102 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 105 109 CONECT 105 104 106 CONECT 106 105 107 112 CONECT 107 106 108 111 CONECT 108 107 109 110 CONECT 109 108 104 CONECT 110 108 CONECT 111 107 CONECT 112 106 CONECT 113 1 114 165 CONECT 114 113 115 162 CONECT 115 114 116 117 CONECT 116 115 CONECT 117 115 118 CONECT 118 117 119 147 CONECT 119 118 120 132 CONECT 120 119 121 123 CONECT 121 120 122 CONECT 122 121 CONECT 123 120 124 CONECT 124 123 125 126 CONECT 125 124 CONECT 126 124 127 143 CONECT 127 126 128 140 CONECT 128 127 129 136 CONECT 129 128 130 133 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 119 CONECT 133 129 134 CONECT 134 133 135 139 CONECT 135 134 136 138 CONECT 136 135 128 137 CONECT 137 136 CONECT 138 135 CONECT 139 134 CONECT 140 127 141 146 CONECT 141 140 142 145 CONECT 142 141 143 144 CONECT 143 142 126 CONECT 144 142 CONECT 145 141 CONECT 146 140 CONECT 147 118 148 161 CONECT 148 147 149 CONECT 149 148 150 CONECT 150 149 151 152 CONECT 151 150 CONECT 152 150 153 157 CONECT 153 152 154 CONECT 154 153 155 160 CONECT 155 154 156 159 CONECT 156 155 157 158 CONECT 157 156 152 CONECT 158 156 CONECT 159 155 CONECT 160 154 CONECT 161 147 CONECT 162 114 163 CONECT 163 162 164 168 CONECT 164 163 165 167 CONECT 165 164 113 166 CONECT 166 165 CONECT 167 164 CONECT 168 163 MASTER 0 0 0 0 0 0 0 0 168 0 368 0 END SMILES for NP0074278 (Nobotanin M)O[C@H](COC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=C(OC2=CC3=C(C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]2[C@H](COC3=O)O[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H]3OC(=O)C4=C(C(O)=C(O)C(OC5=C(C=C(O)C(O)=C5O)C(=O)O[C@H]5[C@@H](COC(=O)C6=CC(O)=C(O)C(O)=C6)O[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)[C@@H]5O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]23)C(O)=C(O)C(O)=C1)[C@@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]1C=O INCHI for NP0074278 (Nobotanin M)InChI=1S/C102H74O66/c103-17-50-85(163-95(147)26-10-42(113)64(124)72(132)54(26)53-25(94(146)158-50)9-41(112)63(123)71(53)131)83(47(118)18-153-89(141)21-1-33(104)59(119)34(105)2-21)161-99(151)31-13-45(116)67(127)77(137)81(31)156-48-15-29-57(75(135)69(48)129)55-27(11-43(114)65(125)73(55)133)96(148)164-86-52(20-155-93(29)145)160-102(168-92(144)24-7-39(110)62(122)40(111)8-24)88-87(86)165-97(149)28-12-44(115)66(126)74(134)56(28)58-30(98(150)166-88)16-49(70(130)76(58)136)157-82-32(14-46(117)68(128)78(82)138)100(152)162-84-51(19-154-90(142)22-3-35(106)60(120)36(107)4-22)159-101(80(140)79(84)139)167-91(143)23-5-37(108)61(121)38(109)6-23/h1-17,47,50-52,79-80,83-88,101-102,104-140H,18-20H2/t47-,50-,51-,52+,79+,80-,83-,84+,85-,86+,87-,88+,101-,102-/m1/s1 3D Structure for NP0074278 (Nobotanin M) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C102H74O66 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2355.6480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2354.24342 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-{[(1S,2R,19S,20R,22S)-28-(6-{[(1R,2R)-1-[(10S,11S)-11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(14),2(7),3,5,15,17-hexaen-10-yl]-2-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)propoxy]carbonyl}-2,3,4-trihydroxyphenoxy)-7,8,9,12,13,29,30,33,34,35-decahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-14-yl]oxy}-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-{[(1S,2R,19S,20R,22S)-28-(6-{[(1R,2R)-1-[(10S,11S)-11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(14),2(7),3,5,15,17-hexaen-10-yl]-2-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)propoxy]carbonyl}-2,3,4-trihydroxyphenoxy)-7,8,9,12,13,29,30,33,34,35-decahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-14-yl]oxy}-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@H](COC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=C(OC2=CC3=C(C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]2[C@H](COC3=O)O[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H]3OC(=O)C4=C(C(O)=C(O)C(OC5=C(C=C(O)C(O)=C5O)C(=O)O[C@H]5[C@@H](COC(=O)C6=CC(O)=C(O)C(O)=C6)O[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)[C@H](O)[C@@H]5O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]23)C(O)=C(O)C(O)=C1)[C@@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]1C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C102H74O66/c103-17-50-85(163-95(147)26-10-42(113)64(124)72(132)54(26)53-25(94(146)158-50)9-41(112)63(123)71(53)131)83(47(118)18-153-89(141)21-1-33(104)59(119)34(105)2-21)161-99(151)31-13-45(116)67(127)77(137)81(31)156-48-15-29-57(75(135)69(48)129)55-27(11-43(114)65(125)73(55)133)96(148)164-86-52(20-155-93(29)145)160-102(168-92(144)24-7-39(110)62(122)40(111)8-24)88-87(86)165-97(149)28-12-44(115)66(126)74(134)56(28)58-30(98(150)166-88)16-49(70(130)76(58)136)157-82-32(14-46(117)68(128)78(82)138)100(152)162-84-51(19-154-90(142)22-3-35(106)60(120)36(107)4-22)159-101(80(140)79(84)139)167-91(143)23-5-37(108)61(121)38(109)6-23/h1-17,47,50-52,79-80,83-88,101-102,104-140H,18-20H2/t47-,50-,51-,52+,79+,80-,83-,84+,85-,86+,87-,88+,101-,102-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TZUMJLJXOSOVIN-KHAZHOGOSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163106125 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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