Showing NP-Card for 1-[(13e)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propan-1-one (NP0174278)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-03 11:30:13 UTC | |||||||||||||||
| Updated at | 2022-09-03 11:30:13 UTC | |||||||||||||||
| NP-MRD ID | NP0174278 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 1-[(13e)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propan-1-one | |||||||||||||||
| Description | 1-[(13e)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propan-1-one is found in Ziziphus jujuba. | |||||||||||||||
| Structure | MOL for NP0174278 (1-[(13e)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propan-1-one)
Mrv1652309032213302D
43 47 0 0 0 0 999 V2000
7.5781 5.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7685 5.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5007 4.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6847 4.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3822 3.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 3.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7116 3.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2637 4.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0173 3.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 2.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4295 2.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0940 1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5789 0.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2735 1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7584 0.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4228 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9078 -0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6024 -0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9379 0.5574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1174 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7819 -0.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9681 1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2816 2.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 2.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 1.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 0.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5149 -0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3219 -0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5769 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0919 -1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5769 -2.4639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3615 -2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0760 -2.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7904 -2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7904 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0760 -0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3615 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 -0.7860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 -1.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4832 2.5597 0.0000 O 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
11 10 1 4 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
19 14 1 4 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 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
22 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
31 39 1 0 0 0 0
34 39 1 0 0 0 0
29 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
23 43 1 0 0 0 0
6 43 1 0 0 0 0
M END
3D MOL for NP0174278 (1-[(13e)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propan-1-one)
RDKit 3D
84 88 0 0 0 0 0 0 0 0999 V2000
-7.4774 3.7876 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7175 2.9486 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3090 2.8836 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7266 3.7118 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 3.6412 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5941 2.7873 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2097 1.9702 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5707 2.0133 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4943 1.1438 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3863 -0.2089 1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 -0.9655 1.2936 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 -1.2915 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 -1.8460 2.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1868 -1.1577 0.1503 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9945 -2.5293 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 -3.2397 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7049 -4.6083 -1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2112 -3.6576 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 -0.7093 0.5658 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2146 0.2920 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 0.8825 1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 1.0028 -0.4058 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3592 1.8911 -1.2492 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7279 2.7720 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 3.1259 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 1.7952 0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5943 1.4826 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3754 2.5017 1.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 0.2910 1.6617 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4737 0.3455 1.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4467 0.4044 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0586 1.5252 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8877 1.1699 -0.6340 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8335 -0.1496 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5015 -1.0272 -1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3104 -2.3764 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4477 -2.8885 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7734 -2.0322 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9685 -0.6736 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 -0.9487 1.4097 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 -1.6369 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1840 -1.8074 2.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1928 2.8335 -0.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2714 4.8667 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5481 3.6509 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3818 3.5760 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3019 4.3773 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9052 4.3338 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 1.4058 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3754 1.5998 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3286 -0.7294 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5402 -1.3930 2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 -0.5423 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2206 -2.5009 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 -3.2310 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6812 -2.7340 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5871 -5.0130 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4808 -5.2757 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 -4.4522 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 -4.7416 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1794 -3.1011 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8529 -3.6620 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2703 1.8628 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 0.2475 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8249 1.3405 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3813 2.1995 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 3.6982 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4240 3.5401 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 3.8047 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 0.5349 2.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7689 -0.5240 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 1.2315 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9169 2.5354 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4755 1.7839 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1746 -0.6497 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8327 -3.0752 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2844 -3.9587 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1035 -2.4072 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1426 -1.2420 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 -1.8657 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 -2.6869 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 -1.2956 3.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4685 -2.6232 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 -2.3334 2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 43 1 0
43 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 22 1 0
22 20 1 0
20 21 1 0
20 19 2 0
19 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
14 12 1 0
12 13 1 0
12 11 2 0
11 10 1 0
10 9 2 0
9 8 1 0
8 7 2 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
29 40 1 0
40 41 1 0
40 42 1 0
8 3 1 0
39 31 1 0
7 6 1 0
39 34 1 0
22 23 1 0
1 44 1 0
1 45 1 0
1 46 1 0
4 47 1 0
5 48 1 0
23 65 1 6
24 66 1 0
24 67 1 0
25 68 1 0
25 69 1 0
22 64 1 6
21 63 1 0
14 53 1 6
15 54 1 0
15 55 1 0
16 56 1 0
17 57 1 0
17 58 1 0
17 59 1 0
18 60 1 0
18 61 1 0
18 62 1 0
13 52 1 0
10 51 1 0
9 50 1 0
7 49 1 0
29 70 1 1
30 71 1 0
30 72 1 0
32 73 1 0
33 74 1 0
35 75 1 0
36 76 1 0
37 77 1 0
38 78 1 0
41 79 1 0
41 80 1 0
41 81 1 0
42 82 1 0
42 83 1 0
42 84 1 0
M END
3D SDF for NP0174278 (1-[(13e)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propan-1-one)
Mrv1652309032213302D
43 47 0 0 0 0 999 V2000
7.5781 5.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7685 5.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5007 4.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6847 4.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3822 3.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 3.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7116 3.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2637 4.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0173 3.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 2.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4295 2.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0940 1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5789 0.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2735 1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7584 0.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4228 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9078 -0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6024 -0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9379 0.5574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1174 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7819 -0.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9681 1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2816 2.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 2.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 1.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 0.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5149 -0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3219 -0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5769 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0919 -1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5769 -2.4639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3615 -2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0760 -2.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7904 -2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7904 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0760 -0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3615 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 -0.7860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 -1.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4832 2.5597 0.0000 O 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
11 10 1 4 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
19 14 1 4 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 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
22 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
31 39 1 0 0 0 0
34 39 1 0 0 0 0
29 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
23 43 1 0 0 0 0
6 43 1 0 0 0 0
M END
> <DATABASE_ID>
NP0174278
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC=C2OC3CCN(C3C(O)=NC(CC(C)C)C(O)=N\C=C\C1=C2)C(=O)C(CC1=CNC2=CC=CC=C12)N(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C33H41N5O5/c1-20(2)16-26-31(39)34-14-12-21-17-23(10-11-28(21)42-5)43-29-13-15-38(30(29)32(40)36-26)33(41)27(37(3)4)18-22-19-35-25-9-7-6-8-24(22)25/h6-12,14,17,19-20,26-27,29-30,35H,13,15-16,18H2,1-5H3,(H,34,39)(H,36,40)/b14-12+
> <INCHI_KEY>
RYFPVYTYFSWGBK-WYMLVPIESA-N
> <FORMULA>
C33H41N5O5
> <MOLECULAR_WEIGHT>
587.721
> <EXACT_MASS>
587.31076944
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
84
> <JCHEM_AVERAGE_POLARIZABILITY>
63.27661979717898
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(13E)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propan-1-one
> <ALOGPS_LOGP>
3.86
> <JCHEM_LOGP>
-0.6558600839598878
> <ALOGPS_LOGS>
-4.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
-4.829175158143218
> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.65839868479437
> <JCHEM_PKA_STRONGEST_BASIC>
14.970075105590302
> <JCHEM_POLAR_SURFACE_AREA>
122.97999999999999
> <JCHEM_REFRACTIVITY>
165.43559999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.11e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(13E)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propan-1-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0174278 (1-[(13e)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propan-1-one)PDB for NP0174278 (1-[(13e)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propan-1-one)HEADER PROTEIN 03-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 03-SEP-22 0 HETATM 1 C UNK 0 14.146 10.824 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 12.634 10.528 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 12.135 9.072 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.612 8.845 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.047 7.412 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.862 6.185 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 12.528 6.434 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 13.559 7.578 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 14.966 6.952 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 14.805 5.420 0.000 0.00 0.00 C+0 HETATM 11 N UNK 0 15.735 4.015 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 15.109 2.608 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 16.014 1.362 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 13.577 2.447 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 14.482 1.201 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.856 -0.205 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.761 -1.451 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 12.324 -0.366 0.000 0.00 0.00 C+0 HETATM 19 N UNK 0 12.951 1.040 0.000 0.00 0.00 N+0 HETATM 20 C UNK 0 11.419 0.879 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 10.793 -0.527 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 10.514 2.125 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 11.140 3.532 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.859 4.393 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.662 3.793 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 8.982 2.286 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 7.952 1.142 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 6.446 1.462 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 8.428 -0.323 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.934 -0.643 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 10.410 -2.108 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.505 -3.353 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 10.410 -4.599 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 11.875 -4.123 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 13.208 -4.893 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 14.542 -4.123 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 14.542 -2.583 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 13.208 -1.813 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.875 -2.583 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 7.397 -1.467 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 5.891 -1.147 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 7.873 -2.932 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 10.235 4.778 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 8 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 43 CONECT 7 6 8 CONECT 8 7 3 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 19 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 CONECT 19 14 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 26 CONECT 23 22 24 43 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 22 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 40 CONECT 30 29 31 CONECT 31 30 32 39 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 39 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 31 34 CONECT 40 29 41 42 CONECT 41 40 CONECT 42 40 CONECT 43 23 6 MASTER 0 0 0 0 0 0 0 0 43 0 94 0 END 3D PDB for NP0174278 (1-[(13e)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propan-1-one)SMILES for NP0174278 (1-[(13e)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propan-1-one)COC1=CC=C2OC3CCN(C3C(O)=NC(CC(C)C)C(O)=N\C=C\C1=C2)C(=O)C(CC1=CNC2=CC=CC=C12)N(C)C INCHI for NP0174278 (1-[(13e)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propan-1-one)InChI=1S/C33H41N5O5/c1-20(2)16-26-31(39)34-14-12-21-17-23(10-11-28(21)42-5)43-29-13-15-38(30(29)32(40)36-26)33(41)27(37(3)4)18-22-19-35-25-9-7-6-8-24(22)25/h6-12,14,17,19-20,26-27,29-30,35H,13,15-16,18H2,1-5H3,(H,34,39)(H,36,40)/b14-12+ Structure for NP0174278 (1-[(13e)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propan-1-one)3D Structure for NP0174278 (1-[(13e)-8,11-dihydroxy-16-methoxy-10-(2-methylpropyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propan-1-one) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C33H41N5O5 | |||||||||||||||
| Average Mass | 587.7210 Da | |||||||||||||||
| Monoisotopic Mass | 587.31077 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | COC1=CC=C2OC3CCN(C3C(O)=NC(CC(C)C)C(O)=N\C=C\C1=C2)C(=O)C(CC1=CNC2=CC=CC=C12)N(C)C | |||||||||||||||
| InChI Identifier | InChI=1S/C33H41N5O5/c1-20(2)16-26-31(39)34-14-12-21-17-23(10-11-28(21)42-5)43-29-13-15-38(30(29)32(40)36-26)33(41)27(37(3)4)18-22-19-35-25-9-7-6-8-24(22)25/h6-12,14,17,19-20,26-27,29-30,35H,13,15-16,18H2,1-5H3,(H,34,39)(H,36,40)/b14-12+ | |||||||||||||||
| InChI Key | RYFPVYTYFSWGBK-WYMLVPIESA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
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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 | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
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