Showing NP-Card for Tolypocladin A (NP0019149)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:44:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019149 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tolypocladin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tolypocladin A is found in Tolypocladium. Tolypocladin A was first documented in 2019 (PMID: 30702286). Based on a literature review very few articles have been published on (1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19-(3-methylbut-2-en-1-yl)-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]Pentacosa-17(25),18,20,22-tetraene-8,12-diol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0019149 (Tolypocladin A)
Mrv1652307042107433D
81 87 0 0 0 0 999 V2000
6.0527 2.0456 2.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3377 1.1295 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7368 0.8663 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 0.5348 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6758 -0.3639 -0.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0117 0.1660 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7621 0.9335 -2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 1.4468 -3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 1.1999 -3.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 0.4348 -2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7478 0.0637 -2.5178 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 -0.6841 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 -0.7961 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 -0.0790 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4542 -1.6471 0.4945 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0155 -1.2576 0.7327 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2763 -1.9878 1.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1678 -1.4640 1.7058 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7267 -1.5549 0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6978 -2.9329 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -1.1476 0.3163 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9807 -2.1667 0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 -0.8717 1.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1575 -0.1130 1.4286 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2498 -1.0099 1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2076 0.8312 0.2726 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6654 2.2163 0.6485 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0606 2.0801 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7859 2.8816 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8373 3.0126 -0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9921 0.8950 -0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6783 -0.4214 -0.8387 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8981 -0.4213 -2.0941 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5784 -1.1089 -2.0429 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8741 -0.8762 -0.7365 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7336 0.6079 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 -1.4721 -0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5853 -2.9096 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9861 2.1052 3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 1.6072 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7945 3.0638 2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4113 1.4028 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9756 -0.2218 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9136 1.2098 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 0.7023 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3593 -1.4110 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7761 -0.4094 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8250 1.0976 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 2.0390 -3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 1.6161 -4.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 0.3278 -3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0653 -1.2618 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 -2.7068 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 -0.1725 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3286 -3.0703 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 -1.6431 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7570 -2.1604 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 -0.4573 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5489 -3.2277 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 -0.8483 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2913 0.4664 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8996 -1.8476 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9483 0.4455 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2091 2.9267 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8235 2.0793 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 1.1165 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 2.8062 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 3.9857 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7352 2.5789 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7347 2.9197 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6947 -0.8591 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 0.6519 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 -0.8939 -2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8102 -2.2133 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9911 -0.8785 -2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 1.2417 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 0.8494 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 0.9413 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 -3.0751 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1051 -3.2705 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 -3.6121 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 3 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 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
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 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
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 6 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
37 38 1 6 0 0 0
14 6 1 0 0 0 0
37 16 1 0 0 0 0
14 10 2 0 0 0 0
35 19 1 0 0 0 0
37 12 1 0 0 0 0
23 21 1 0 0 0 0
32 21 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
3 42 1 0 0 0 0
3 43 1 0 0 0 0
3 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
7 48 1 0 0 0 0
8 49 1 0 0 0 0
9 50 1 0 0 0 0
11 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 1 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
20 59 1 0 0 0 0
23 60 1 1 0 0 0
24 61 1 1 0 0 0
25 62 1 0 0 0 0
26 63 1 6 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
32 71 1 6 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
M END
3D MOL for NP0019149 (Tolypocladin A)
RDKit 3D
81 87 0 0 0 0 0 0 0 0999 V2000
6.0527 2.0456 2.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3377 1.1295 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7368 0.8663 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 0.5348 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6758 -0.3639 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 0.1660 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7621 0.9335 -2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 1.4468 -3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 1.1999 -3.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 0.4348 -2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7478 0.0637 -2.5178 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 -0.6841 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 -0.7961 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 -0.0790 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4542 -1.6471 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0155 -1.2576 0.7327 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2763 -1.9878 1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 -1.4640 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7267 -1.5549 0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6978 -2.9329 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -1.1476 0.3163 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9807 -2.1667 0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 -0.8717 1.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1575 -0.1130 1.4286 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2498 -1.0099 1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2076 0.8312 0.2726 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6654 2.2163 0.6485 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0606 2.0801 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7859 2.8816 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8373 3.0126 -0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9921 0.8950 -0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6783 -0.4214 -0.8387 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8981 -0.4213 -2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5784 -1.1089 -2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 -0.8762 -0.7365 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7336 0.6079 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 -1.4721 -0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5853 -2.9096 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9861 2.1052 3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 1.6072 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7945 3.0638 2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4113 1.4028 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9756 -0.2218 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9136 1.2098 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 0.7023 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3593 -1.4110 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7761 -0.4094 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8250 1.0976 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 2.0390 -3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 1.6161 -4.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 0.3278 -3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0653 -1.2618 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 -2.7068 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 -0.1725 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3286 -3.0703 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 -1.6431 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7570 -2.1604 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 -0.4573 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5489 -3.2277 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 -0.8483 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2913 0.4664 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8996 -1.8476 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9483 0.4455 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2091 2.9267 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8235 2.0793 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 1.1165 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 2.8062 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 3.9857 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7352 2.5789 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7347 2.9197 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6947 -0.8591 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 0.6519 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 -0.8939 -2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8102 -2.2133 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9911 -0.8785 -2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 1.2417 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 0.8494 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 0.9413 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 -3.0751 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1051 -3.2705 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 -3.6121 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 6
19 21 1 0
21 22 1 6
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
27 30 1 6
26 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 1
35 37 1 0
37 38 1 6
14 6 1 0
37 16 1 0
14 10 2 0
35 19 1 0
37 12 1 0
23 21 1 0
32 21 1 0
1 39 1 0
1 40 1 0
1 41 1 0
3 42 1 0
3 43 1 0
3 44 1 0
4 45 1 0
5 46 1 0
5 47 1 0
7 48 1 0
8 49 1 0
9 50 1 0
11 51 1 0
15 52 1 0
15 53 1 0
16 54 1 1
17 55 1 0
17 56 1 0
18 57 1 0
18 58 1 0
20 59 1 0
23 60 1 1
24 61 1 1
25 62 1 0
26 63 1 6
28 64 1 0
28 65 1 0
28 66 1 0
29 67 1 0
29 68 1 0
29 69 1 0
30 70 1 0
32 71 1 6
33 72 1 0
33 73 1 0
34 74 1 0
34 75 1 0
36 76 1 0
36 77 1 0
36 78 1 0
38 79 1 0
38 80 1 0
38 81 1 0
M END
3D SDF for NP0019149 (Tolypocladin A)
Mrv1652307042107433D
81 87 0 0 0 0 999 V2000
6.0527 2.0456 2.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3377 1.1295 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7368 0.8663 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 0.5348 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6758 -0.3639 -0.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0117 0.1660 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7621 0.9335 -2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 1.4468 -3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 1.1999 -3.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 0.4348 -2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7478 0.0637 -2.5178 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 -0.6841 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 -0.7961 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 -0.0790 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4542 -1.6471 0.4945 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0155 -1.2576 0.7327 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2763 -1.9878 1.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1678 -1.4640 1.7058 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7267 -1.5549 0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6978 -2.9329 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -1.1476 0.3163 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9807 -2.1667 0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 -0.8717 1.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1575 -0.1130 1.4286 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2498 -1.0099 1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2076 0.8312 0.2726 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6654 2.2163 0.6485 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0606 2.0801 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7859 2.8816 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8373 3.0126 -0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9921 0.8950 -0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6783 -0.4214 -0.8387 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8981 -0.4213 -2.0941 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5784 -1.1089 -2.0429 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8741 -0.8762 -0.7365 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7336 0.6079 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 -1.4721 -0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5853 -2.9096 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9861 2.1052 3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 1.6072 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7945 3.0638 2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4113 1.4028 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9756 -0.2218 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9136 1.2098 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 0.7023 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3593 -1.4110 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7761 -0.4094 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8250 1.0976 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 2.0390 -3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 1.6161 -4.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 0.3278 -3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0653 -1.2618 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 -2.7068 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 -0.1725 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3286 -3.0703 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 -1.6431 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7570 -2.1604 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 -0.4573 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5489 -3.2277 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 -0.8483 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2913 0.4664 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8996 -1.8476 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9483 0.4455 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2091 2.9267 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8235 2.0793 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 1.1165 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 2.8062 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 3.9857 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7352 2.5789 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7347 2.9197 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6947 -0.8591 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 0.6519 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 -0.8939 -2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8102 -2.2133 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9911 -0.8785 -2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 1.2417 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 0.8494 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 0.9413 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 -3.0751 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1051 -3.2705 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 -3.6121 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 3 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 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
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 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
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 6 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
37 38 1 6 0 0 0
14 6 1 0 0 0 0
37 16 1 0 0 0 0
14 10 2 0 0 0 0
35 19 1 0 0 0 0
37 12 1 0 0 0 0
23 21 1 0 0 0 0
32 21 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
3 42 1 0 0 0 0
3 43 1 0 0 0 0
3 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
7 48 1 0 0 0 0
8 49 1 0 0 0 0
9 50 1 0 0 0 0
11 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 1 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
20 59 1 0 0 0 0
23 60 1 1 0 0 0
24 61 1 1 0 0 0
25 62 1 0 0 0 0
26 63 1 6 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
32 71 1 6 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019149
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@@]2([H])O[C@@]22[C@@]([H])(O[C@]1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]3(C4=C(C5=C(N4[H])C([H])=C([H])C([H])=C5C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H43NO5/c1-17(2)10-11-18-8-7-9-21-23(18)20-16-19-12-15-31(36)29(5,30(19,6)25(20)33-21)14-13-22-32(31)27(38-32)24(34)26(37-22)28(3,4)35/h7-10,19,22,24,26-27,33-36H,11-16H2,1-6H3/t19-,22-,24+,26-,27+,29+,30+,31-,32-/m0/s1
> <INCHI_KEY>
RQTDORUGVRDBLB-WQRLADHGSA-N
> <FORMULA>
C32H43NO5
> <MOLECULAR_WEIGHT>
521.698
> <EXACT_MASS>
521.314123489
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
60.22446519474006
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19-(3-methylbut-2-en-1-yl)-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol
> <ALOGPS_LOGP>
4.63
> <JCHEM_LOGP>
4.381368687333335
> <ALOGPS_LOGS>
-5.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.369741726690293
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.772416220706067
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1321415241569808
> <JCHEM_POLAR_SURFACE_AREA>
98.24000000000001
> <JCHEM_REFRACTIVITY>
146.44750000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.70e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19-(3-methylbut-2-en-1-yl)-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019149 (Tolypocladin A)
RDKit 3D
81 87 0 0 0 0 0 0 0 0999 V2000
6.0527 2.0456 2.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3377 1.1295 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7368 0.8663 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 0.5348 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6758 -0.3639 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 0.1660 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7621 0.9335 -2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 1.4468 -3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 1.1999 -3.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 0.4348 -2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7478 0.0637 -2.5178 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 -0.6841 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 -0.7961 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 -0.0790 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4542 -1.6471 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0155 -1.2576 0.7327 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2763 -1.9878 1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 -1.4640 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7267 -1.5549 0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6978 -2.9329 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -1.1476 0.3163 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9807 -2.1667 0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 -0.8717 1.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1575 -0.1130 1.4286 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2498 -1.0099 1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2076 0.8312 0.2726 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6654 2.2163 0.6485 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0606 2.0801 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7859 2.8816 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8373 3.0126 -0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9921 0.8950 -0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6783 -0.4214 -0.8387 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8981 -0.4213 -2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5784 -1.1089 -2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 -0.8762 -0.7365 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7336 0.6079 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 -1.4721 -0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5853 -2.9096 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9861 2.1052 3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 1.6072 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7945 3.0638 2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4113 1.4028 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9756 -0.2218 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9136 1.2098 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 0.7023 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3593 -1.4110 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7761 -0.4094 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8250 1.0976 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 2.0390 -3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 1.6161 -4.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 0.3278 -3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0653 -1.2618 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 -2.7068 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 -0.1725 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3286 -3.0703 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 -1.6431 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7570 -2.1604 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 -0.4573 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5489 -3.2277 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 -0.8483 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2913 0.4664 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8996 -1.8476 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9483 0.4455 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2091 2.9267 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8235 2.0793 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 1.1165 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 2.8062 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 3.9857 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7352 2.5789 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7347 2.9197 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6947 -0.8591 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 0.6519 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 -0.8939 -2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8102 -2.2133 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9911 -0.8785 -2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 1.2417 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 0.8494 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 0.9413 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 -3.0751 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1051 -3.2705 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 -3.6121 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 6
19 21 1 0
21 22 1 6
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
27 30 1 6
26 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 1
35 37 1 0
37 38 1 6
14 6 1 0
37 16 1 0
14 10 2 0
35 19 1 0
37 12 1 0
23 21 1 0
32 21 1 0
1 39 1 0
1 40 1 0
1 41 1 0
3 42 1 0
3 43 1 0
3 44 1 0
4 45 1 0
5 46 1 0
5 47 1 0
7 48 1 0
8 49 1 0
9 50 1 0
11 51 1 0
15 52 1 0
15 53 1 0
16 54 1 1
17 55 1 0
17 56 1 0
18 57 1 0
18 58 1 0
20 59 1 0
23 60 1 1
24 61 1 1
25 62 1 0
26 63 1 6
28 64 1 0
28 65 1 0
28 66 1 0
29 67 1 0
29 68 1 0
29 69 1 0
30 70 1 0
32 71 1 6
33 72 1 0
33 73 1 0
34 74 1 0
34 75 1 0
36 76 1 0
36 77 1 0
36 78 1 0
38 79 1 0
38 80 1 0
38 81 1 0
M END
PDB for NP0019149 (Tolypocladin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 6.053 2.046 2.913 0.00 0.00 C+0 HETATM 2 C UNK 0 6.338 1.129 1.765 0.00 0.00 C+0 HETATM 3 C UNK 0 7.737 0.866 1.331 0.00 0.00 C+0 HETATM 4 C UNK 0 5.354 0.535 1.108 0.00 0.00 C+0 HETATM 5 C UNK 0 5.676 -0.364 -0.021 0.00 0.00 C+0 HETATM 6 C UNK 0 5.012 0.166 -1.228 0.00 0.00 C+0 HETATM 7 C UNK 0 5.762 0.934 -2.127 0.00 0.00 C+0 HETATM 8 C UNK 0 5.118 1.447 -3.231 0.00 0.00 C+0 HETATM 9 C UNK 0 3.780 1.200 -3.423 0.00 0.00 C+0 HETATM 10 C UNK 0 3.019 0.435 -2.534 0.00 0.00 C+0 HETATM 11 N UNK 0 1.748 0.064 -2.518 0.00 0.00 N+0 HETATM 12 C UNK 0 1.522 -0.684 -1.437 0.00 0.00 C+0 HETATM 13 C UNK 0 2.697 -0.796 -0.731 0.00 0.00 C+0 HETATM 14 C UNK 0 3.665 -0.079 -1.429 0.00 0.00 C+0 HETATM 15 C UNK 0 2.454 -1.647 0.495 0.00 0.00 C+0 HETATM 16 C UNK 0 1.016 -1.258 0.733 0.00 0.00 C+0 HETATM 17 C UNK 0 0.276 -1.988 1.768 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.168 -1.464 1.706 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.727 -1.555 0.314 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.698 -2.933 -0.023 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.148 -1.148 0.316 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.981 -2.167 0.921 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.863 -0.872 1.551 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.157 -0.113 1.429 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.250 -1.010 1.392 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.208 0.831 0.273 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.665 2.216 0.649 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.061 2.080 1.259 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.786 2.882 1.664 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.837 3.013 -0.491 0.00 0.00 O+0 HETATM 31 O UNK 0 -3.992 0.895 -0.416 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.678 -0.421 -0.839 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.898 -0.421 -2.094 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.578 -1.109 -2.043 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.874 -0.876 -0.737 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.734 0.608 -0.473 0.00 0.00 C+0 HETATM 37 C UNK 0 0.485 -1.472 -0.672 0.00 0.00 C+0 HETATM 38 C UNK 0 0.585 -2.910 -1.045 0.00 0.00 C+0 HETATM 39 H UNK 0 6.986 2.105 3.508 0.00 0.00 H+0 HETATM 40 H UNK 0 5.222 1.607 3.473 0.00 0.00 H+0 HETATM 41 H UNK 0 5.795 3.064 2.597 0.00 0.00 H+0 HETATM 42 H UNK 0 8.411 1.403 2.006 0.00 0.00 H+0 HETATM 43 H UNK 0 7.976 -0.222 1.446 0.00 0.00 H+0 HETATM 44 H UNK 0 7.914 1.210 0.286 0.00 0.00 H+0 HETATM 45 H UNK 0 4.330 0.702 1.379 0.00 0.00 H+0 HETATM 46 H UNK 0 5.359 -1.411 0.163 0.00 0.00 H+0 HETATM 47 H UNK 0 6.776 -0.409 -0.206 0.00 0.00 H+0 HETATM 48 H UNK 0 6.825 1.098 -1.923 0.00 0.00 H+0 HETATM 49 H UNK 0 5.718 2.039 -3.915 0.00 0.00 H+0 HETATM 50 H UNK 0 3.289 1.616 -4.303 0.00 0.00 H+0 HETATM 51 H UNK 0 1.042 0.328 -3.251 0.00 0.00 H+0 HETATM 52 H UNK 0 3.065 -1.262 1.313 0.00 0.00 H+0 HETATM 53 H UNK 0 2.587 -2.707 0.281 0.00 0.00 H+0 HETATM 54 H UNK 0 1.024 -0.173 0.993 0.00 0.00 H+0 HETATM 55 H UNK 0 0.329 -3.070 1.765 0.00 0.00 H+0 HETATM 56 H UNK 0 0.650 -1.643 2.769 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.757 -2.160 2.337 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.208 -0.457 2.139 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.549 -3.228 -0.407 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.326 -0.848 2.511 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.291 0.466 2.385 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.900 -1.848 0.962 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.948 0.446 -0.481 0.00 0.00 H+0 HETATM 64 H UNK 0 -7.209 2.927 1.968 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.824 2.079 0.448 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.124 1.117 1.803 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.231 2.806 2.699 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.813 3.986 1.435 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.735 2.579 1.634 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.735 2.920 -0.887 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.695 -0.859 -1.087 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.789 0.652 -2.435 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.458 -0.894 -2.958 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.810 -2.213 -2.120 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.991 -0.879 -2.938 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.302 1.242 -1.182 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.977 0.849 0.587 0.00 0.00 H+0 HETATM 78 H UNK 0 0.339 0.941 -0.594 0.00 0.00 H+0 HETATM 79 H UNK 0 1.619 -3.075 -1.474 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.105 -3.271 -1.804 0.00 0.00 H+0 HETATM 81 H UNK 0 0.528 -3.612 -0.189 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 4 CONECT 3 2 42 43 44 CONECT 4 2 5 45 CONECT 5 4 6 46 47 CONECT 6 5 7 14 CONECT 7 6 8 48 CONECT 8 7 9 49 CONECT 9 8 10 50 CONECT 10 9 11 14 CONECT 11 10 12 51 CONECT 12 11 13 37 CONECT 13 12 14 15 CONECT 14 13 6 10 CONECT 15 13 16 52 53 CONECT 16 15 17 37 54 CONECT 17 16 18 55 56 CONECT 18 17 19 57 58 CONECT 19 18 20 21 35 CONECT 20 19 59 CONECT 21 19 22 23 32 CONECT 22 21 23 CONECT 23 22 24 21 60 CONECT 24 23 25 26 61 CONECT 25 24 62 CONECT 26 24 27 31 63 CONECT 27 26 28 29 30 CONECT 28 27 64 65 66 CONECT 29 27 67 68 69 CONECT 30 27 70 CONECT 31 26 32 CONECT 32 31 33 21 71 CONECT 33 32 34 72 73 CONECT 34 33 35 74 75 CONECT 35 34 36 37 19 CONECT 36 35 76 77 78 CONECT 37 35 38 16 12 CONECT 38 37 79 80 81 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 3 CONECT 43 3 CONECT 44 3 CONECT 45 4 CONECT 46 5 CONECT 47 5 CONECT 48 7 CONECT 49 8 CONECT 50 9 CONECT 51 11 CONECT 52 15 CONECT 53 15 CONECT 54 16 CONECT 55 17 CONECT 56 17 CONECT 57 18 CONECT 58 18 CONECT 59 20 CONECT 60 23 CONECT 61 24 CONECT 62 25 CONECT 63 26 CONECT 64 28 CONECT 65 28 CONECT 66 28 CONECT 67 29 CONECT 68 29 CONECT 69 29 CONECT 70 30 CONECT 71 32 CONECT 72 33 CONECT 73 33 CONECT 74 34 CONECT 75 34 CONECT 76 36 CONECT 77 36 CONECT 78 36 CONECT 79 38 CONECT 80 38 CONECT 81 38 MASTER 0 0 0 0 0 0 0 0 81 0 174 0 END SMILES for NP0019149 (Tolypocladin A)[H]O[C@@]1([H])[C@@]2([H])O[C@@]22[C@@]([H])(O[C@]1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]3(C4=C(C5=C(N4[H])C([H])=C([H])C([H])=C5C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21O[H])C([H])([H])[H] INCHI for NP0019149 (Tolypocladin A)InChI=1S/C32H43NO5/c1-17(2)10-11-18-8-7-9-21-23(18)20-16-19-12-15-31(36)29(5,30(19,6)25(20)33-21)14-13-22-32(31)27(38-32)24(34)26(37-22)28(3,4)35/h7-10,19,22,24,26-27,33-36H,11-16H2,1-6H3/t19-,22-,24+,26-,27+,29+,30+,31-,32-/m0/s1 3D Structure for NP0019149 (Tolypocladin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C32H43NO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 521.6980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 521.31412 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19-(3-methylbut-2-en-1-yl)-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19-(3-methylbut-2-en-1-yl)-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCC1=C2C(NC3=C2C[C@@H]2CC[C@@]4(O)[C@@]56O[C@@H]5[C@H](O)[C@H](O[C@H]6CC[C@]4(C)[C@@]32C)C(C)(C)O)=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C32H43NO5/c1-17(2)10-11-18-8-7-9-21-23(18)20-16-19-12-15-31(36)29(5,30(19,6)25(20)33-21)14-13-22-32(31)27(38-32)24(34)26(37-22)28(3,4)35/h7-10,19,22,24,26-27,33-36H,11-16H2,1-6H3/t19-,22-,24+,26-,27+,29+,30+,31-,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RQTDORUGVRDBLB-WQRLADHGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA025015 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 145720789 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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