Showing NP-Card for Tripterygiumine O (NP0086106)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:28:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:28:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0086106 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tripterygiumine O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tripterygiumine O is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on (1S,3R,15R,18S,19R,20R,21R,22S,23R,24S,25R,26S)-20,22,23-tris(acetyloxy)-21-[(acetyloxy)methyl]-15-(benzoyloxy)-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-19-yl furan-3-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0086106 (Tripterygiumine O)
Mrv1652304292208282D
69 75 0 0 1 0 999 V2000
1.3673 3.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 3.3677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4340 4.0432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4085 4.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6353 4.3687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5240 5.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1763 5.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9399 5.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0649 6.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 3.8449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1856 4.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 4.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 5.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 5.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9478 2.6871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1215 2.9901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4708 3.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 3.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8307 4.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 2.4577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3026 2.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8038 1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 2.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 2.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1346 3.5377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0956 4.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 4.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 3.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 3.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0261 2.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 1.8625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4112 1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8032 2.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 1.3204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6097 1.6380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0336 1.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8612 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5549 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1939 -0.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8951 -0.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 -0.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5511 -0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 0.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 0.8653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8364 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6495 0.3042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1778 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 -0.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 -1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1626 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9867 -1.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 -2.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0541 -3.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2300 -3.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7843 -2.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 -1.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4663 0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7584 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 1.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1061 1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8241 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8312 2.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 2.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4023 2.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5550 -0.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
5 10 1 0 0 0 0
10 11 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
2 15 1 0 0 0 0
15 16 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
16 22 1 0 0 0 0
22 23 1 6 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
15 27 1 1 0 0 0
27 28 1 0 0 0 0
3 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
15 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 1 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
22 38 1 0 0 0 0
38 39 1 6 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
41 45 1 0 0 0 0
40 46 2 0 0 0 0
37 47 1 6 0 0 0
37 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 6 0 0 0
50 52 1 1 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
54 59 1 0 0 0 0
53 60 2 0 0 0 0
50 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
63 68 1 0 0 0 0
32 68 1 0 0 0 0
49 69 2 0 0 0 0
M END
3D MOL for NP0086106 (Tripterygiumine O)
RDKit 3D
116122 0 0 0 0 0 0 0 0999 V2000
-6.2067 2.7599 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1241 2.0100 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9958 1.9663 2.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 1.3221 0.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1563 0.6038 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 -0.0295 0.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1521 -0.8880 -0.7310 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5453 -0.5448 -0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3602 -0.2209 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7800 0.1157 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8952 -0.2152 -2.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 -2.3712 -0.3923 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0060 -2.4849 0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1800 -3.2034 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1249 -3.3722 1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4704 -3.7398 -0.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 -2.8948 0.0761 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6204 -2.0426 1.3464 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7393 -2.6284 2.2234 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 -0.8172 0.6856 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3496 -1.2031 -0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6540 -2.4852 -0.7692 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0641 -2.4084 -2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5055 -3.4108 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 -3.7838 0.4034 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 -4.6582 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 -5.6282 1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4451 -4.6303 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 -5.8184 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0261 -5.9467 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8367 -4.8251 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4587 -3.6896 -0.8260 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3013 -3.5497 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 -2.2354 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 -1.1665 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 0.2418 0.0170 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7670 0.3576 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9133 1.0495 -0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2027 0.7922 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5458 -0.1997 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3307 1.6307 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6427 1.3528 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6929 2.1386 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4476 3.2622 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1358 3.5552 -1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0841 2.7504 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 0.8044 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7694 1.4976 -1.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 0.5386 -0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4332 1.0963 0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5876 1.8603 -0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1477 2.9368 0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 4.2681 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 4.4785 -0.6139 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 5.3726 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 5.3866 2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5597 6.7249 2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 7.4828 1.6579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3371 6.6989 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6706 1.0956 -0.6584 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7122 2.0330 -0.9702 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0517 2.3267 -2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1304 3.3002 -2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 1.7395 -3.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 -0.0437 1.5704 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7082 0.3156 2.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8311 -0.9890 1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0740 2.7562 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1835 2.2737 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2363 3.8092 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6452 -0.0834 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 1.3940 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9519 -0.7249 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0311 1.0842 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4691 -0.6263 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0268 0.1501 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6275 -2.9178 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1340 -2.4831 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1384 -3.6092 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7918 -4.2857 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 -3.9502 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5751 -1.9061 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 -3.5210 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 -3.0746 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8589 -1.4084 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 -2.8180 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2892 -2.9529 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -4.3375 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 -6.7225 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 -6.8758 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7880 -4.8412 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 -2.3933 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8021 -2.0473 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 -1.4455 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8356 -1.2433 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7963 0.5894 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5215 -0.6211 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0910 1.1741 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8708 0.4832 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7246 1.9158 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2453 3.9040 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9199 4.4346 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0644 2.9971 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8089 1.7862 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0037 2.3543 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6579 4.5215 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1414 7.1171 3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 7.1061 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2714 0.6654 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2832 3.9135 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 3.9206 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0898 2.7219 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6687 -0.1844 3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0053 -0.0438 3.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7309 1.4255 3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2400 -1.1212 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 6
21 22 1 0
22 23 1 6
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 6
38 39 1 0
39 40 2 0
39 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
36 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 59 2 0
59 58 1 0
58 57 1 0
57 56 2 0
51 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 2 0
60 6 1 0
6 5 1 1
5 4 1 0
4 2 1 0
2 1 1 0
2 3 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
50 65 1 0
65 66 1 0
65 67 1 1
22 17 1 0
33 28 1 0
46 41 1 0
56 55 1 0
12 17 1 0
6 20 1 0
65 20 1 0
17 81 1 1
18 82 1 1
19 83 1 0
23 84 1 0
23 85 1 0
23 86 1 0
24 87 1 0
24 88 1 0
29 89 1 0
30 90 1 0
31 91 1 0
34 92 1 0
34 93 1 0
35 94 1 0
35 95 1 0
37 96 1 0
37 97 1 0
37 98 1 0
42 99 1 0
43100 1 0
44101 1 0
45102 1 0
46103 1 0
50104 1 1
51105 1 6
59108 1 0
57107 1 0
56106 1 0
60109 1 6
63110 1 0
63111 1 0
63112 1 0
5 71 1 0
5 72 1 0
1 68 1 0
1 69 1 0
1 70 1 0
7 73 1 6
10 74 1 0
10 75 1 0
10 76 1 0
12 77 1 6
15 78 1 0
15 79 1 0
15 80 1 0
66113 1 0
66114 1 0
66115 1 0
67116 1 0
M END
3D SDF for NP0086106 (Tripterygiumine O)
Mrv1652304292208282D
69 75 0 0 1 0 999 V2000
1.3673 3.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 3.3677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4340 4.0432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4085 4.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6353 4.3687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5240 5.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1763 5.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9399 5.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0649 6.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 3.8449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1856 4.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 4.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 5.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 5.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9478 2.6871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1215 2.9901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4708 3.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 3.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8307 4.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 2.4577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3026 2.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8038 1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 2.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 2.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1346 3.5377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0956 4.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 4.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 3.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 3.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0261 2.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 1.8625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4112 1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8032 2.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 1.3204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6097 1.6380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0336 1.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8612 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5549 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1939 -0.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8951 -0.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 -0.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5511 -0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 0.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 0.8653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8364 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6495 0.3042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1778 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 -0.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 -1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1626 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9867 -1.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 -2.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0541 -3.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2300 -3.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7843 -2.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 -1.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4663 0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7584 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 1.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1061 1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8241 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8312 2.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 2.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4023 2.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5550 -0.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
5 10 1 0 0 0 0
10 11 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
2 15 1 0 0 0 0
15 16 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
16 22 1 0 0 0 0
22 23 1 6 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
15 27 1 1 0 0 0
27 28 1 0 0 0 0
3 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
15 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 1 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
22 38 1 0 0 0 0
38 39 1 6 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
41 45 1 0 0 0 0
40 46 2 0 0 0 0
37 47 1 6 0 0 0
37 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 6 0 0 0
50 52 1 1 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
54 59 1 0 0 0 0
53 60 2 0 0 0 0
50 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
63 68 1 0 0 0 0
32 68 1 0 0 0 0
49 69 2 0 0 0 0
M END
> <DATABASE_ID>
NP0086106
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12[C@@H](O)[C@@]34O[C@@]1(C)COC(=O)C1=CC=CN=C1CC[C@@](C)(OC(=O)C1=CC=CC=C1)C(=O)O[C@@]([H])([C@H](OC(=O)C1=COC=C1)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C46H49NO20/c1-23(48)59-22-45-36(62-25(3)50)32(61-24(2)49)31-34(52)46(45)44(7,57)35(33(37(45)63-26(4)51)64-38(53)28-16-19-58-20-28)65-41(56)42(5,66-39(54)27-12-9-8-10-13-27)17-15-30-29(14-11-18-47-30)40(55)60-21-43(31,6)67-46/h8-14,16,18-20,31-37,52,57H,15,17,21-22H2,1-7H3/t31-,32-,33+,34-,35+,36-,37+,42-,43+,44+,45-,46+/m1/s1
> <INCHI_KEY>
JIYPKODIOREJOL-NKVWGZNUSA-N
> <FORMULA>
C46H49NO20
> <MOLECULAR_WEIGHT>
935.885
> <EXACT_MASS>
935.284792982
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
116
> <JCHEM_AVERAGE_POLARIZABILITY>
91.61851642091075
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,15R,18S,19R,20R,21R,22S,23R,24S,25R,26S)-20,22,23-tris(acetyloxy)-21-[(acetyloxy)methyl]-15-(benzoyloxy)-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-19-yl furan-3-carboxylate
> <ALOGPS_LOGP>
2.46
> <JCHEM_LOGP>
1.9259115656666637
> <ALOGPS_LOGS>
-3.54
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.646953184830704
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.66432428088292
> <JCHEM_PKA_STRONGEST_BASIC>
2.714855531604962
> <JCHEM_POLAR_SURFACE_AREA>
286.11999999999995
> <JCHEM_REFRACTIVITY>
218.30849999999992
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.71e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15R,18S,19R,20R,21R,22S,23R,24S,25R,26S)-20,22,23-tris(acetyloxy)-21-[(acetyloxy)methyl]-15-(benzoyloxy)-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-19-yl furan-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0086106 (Tripterygiumine O)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 2.552 6.805 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 4.003 6.286 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 4.543 7.547 0.000 0.00 0.00 C+0 HETATM 4 H UNK 0 4.496 9.086 0.000 0.00 0.00 H+0 HETATM 5 C UNK 0 3.053 8.155 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 2.845 9.681 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 4.062 10.624 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.488 10.041 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 3.855 12.150 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 1.787 7.177 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 0.346 7.722 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 0.098 9.242 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.342 9.787 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 1.290 10.217 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 3.636 5.016 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.093 5.582 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.879 6.528 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.548 5.950 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.763 6.896 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.190 6.318 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.551 8.422 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 0.877 4.588 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.565 5.128 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.754 4.149 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.501 2.630 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.196 4.689 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 5.302 5.062 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 5.851 6.604 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.778 8.142 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 7.032 7.639 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 8.526 7.226 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 8.809 5.700 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 7.515 4.866 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 3.758 3.477 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.501 2.128 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 5.233 3.919 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 2.595 2.465 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 1.138 3.058 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.063 2.093 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 0.172 0.571 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 1.607 0.014 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.902 0.847 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 4.095 -0.127 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 3.538 -1.562 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 2.000 -1.476 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.029 -0.393 0.000 0.00 0.00 O+0 HETATM 47 H UNK 0 1.403 1.489 0.000 0.00 0.00 H+0 HETATM 48 O UNK 0 3.922 1.615 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 5.295 0.903 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.812 0.568 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.932 -0.696 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 7.644 -0.728 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 6.938 -2.097 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 7.770 -3.392 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 9.309 -3.320 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 10.141 -4.616 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 9.434 -5.984 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 7.896 -6.057 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 7.064 -4.761 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 5.400 -2.169 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 8.337 0.844 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 8.882 2.296 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 10.071 3.272 0.000 0.00 0.00 C+0 HETATM 64 N UNK 0 11.398 2.491 0.000 0.00 0.00 N+0 HETATM 65 C UNK 0 12.738 3.249 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 12.752 4.789 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 11.425 5.571 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 10.084 4.812 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 4.769 -0.545 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 15 CONECT 3 2 4 5 28 CONECT 4 3 CONECT 5 3 6 10 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 CONECT 10 5 11 16 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 CONECT 15 2 16 27 34 CONECT 16 15 10 17 22 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 16 23 38 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 15 28 CONECT 28 27 3 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 68 CONECT 33 32 CONECT 34 15 35 36 37 CONECT 35 34 CONECT 36 34 CONECT 37 34 38 47 48 CONECT 38 37 22 39 CONECT 39 38 40 CONECT 40 39 41 46 CONECT 41 40 42 45 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 41 CONECT 46 40 CONECT 47 37 CONECT 48 37 49 CONECT 49 48 50 69 CONECT 50 49 51 52 61 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 60 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 54 CONECT 60 53 CONECT 61 50 62 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 63 32 CONECT 69 49 MASTER 0 0 0 0 0 0 0 0 69 0 150 0 END SMILES for NP0086106 (Tripterygiumine O)[H][C@@]12[C@@H](O)[C@@]34O[C@@]1(C)COC(=O)C1=CC=CN=C1CC[C@@](C)(OC(=O)C1=CC=CC=C1)C(=O)O[C@@]([H])([C@H](OC(=O)C1=COC=C1)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O INCHI for NP0086106 (Tripterygiumine O)InChI=1S/C46H49NO20/c1-23(48)59-22-45-36(62-25(3)50)32(61-24(2)49)31-34(52)46(45)44(7,57)35(33(37(45)63-26(4)51)64-38(53)28-16-19-58-20-28)65-41(56)42(5,66-39(54)27-12-9-8-10-13-27)17-15-30-29(14-11-18-47-30)40(55)60-21-43(31,6)67-46/h8-14,16,18-20,31-37,52,57H,15,17,21-22H2,1-7H3/t31-,32-,33+,34-,35+,36-,37+,42-,43+,44+,45-,46+/m1/s1 3D Structure for NP0086106 (Tripterygiumine O) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C46H49NO20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 935.8850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 935.28479 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,15R,18S,19R,20R,21R,22S,23R,24S,25R,26S)-20,22,23-tris(acetyloxy)-21-[(acetyloxy)methyl]-15-(benzoyloxy)-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-19-yl furan-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,15R,18S,19R,20R,21R,22S,23R,24S,25R,26S)-20,22,23-tris(acetyloxy)-21-[(acetyloxy)methyl]-15-(benzoyloxy)-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-19-yl furan-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12[C@@H](O)[C@@]34O[C@@]1(C)COC(=O)C1=CC=CN=C1CC[C@@](C)(OC(=O)C1=CC=CC=C1)C(=O)O[C@@]([H])([C@H](OC(=O)C1=COC=C1)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H49NO20/c1-23(48)59-22-45-36(62-25(3)50)32(61-24(2)49)31-34(52)46(45)44(7,57)35(33(37(45)63-26(4)51)64-38(53)28-16-19-58-20-28)65-41(56)42(5,66-39(54)27-12-9-8-10-13-27)17-15-30-29(14-11-18-47-30)40(55)60-21-43(31,6)67-46/h8-14,16,18-20,31-37,52,57H,15,17,21-22H2,1-7H3/t31-,32-,33+,34-,35+,36-,37+,42-,43+,44+,45-,46+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JIYPKODIOREJOL-NKVWGZNUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00056243 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163183985 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
