Showing NP-Card for (3s,9s,12s,15s,21s,24s,27s)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-isopropyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraene-2,8,20-trione (NP0303377)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-10 17:41:04 UTC | |||||||||||||||
| Updated at | 2022-09-10 17:41:05 UTC | |||||||||||||||
| NP-MRD ID | NP0303377 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | (3s,9s,12s,15s,21s,24s,27s)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-isopropyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraene-2,8,20-trione | |||||||||||||||
| Description | Stylissamide A belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Stylissamide A. | |||||||||||||||
| Structure |  MOL for NP0303377 ((3s,9s,12s,15s,21s,24s,27s)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-isopropyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraene-2,8,20-trione)
Mrv1652309102219412D
61 66 0 0 1 0 999 V2000
5.4345 -1.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1096 -1.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8578 -1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0365 -0.4872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7116 -0.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3997 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3495 -1.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1379 -0.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9056 -0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4302 0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9128 0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1882 0.7235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9730 0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7264 0.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1454 1.7844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8603 2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6897 3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0906 3.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5329 2.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8236 3.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5563 3.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3003 3.7469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5910 4.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4050 4.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6957 5.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5097 5.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8004 6.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4863 3.6127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0639 4.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4665 5.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2390 4.3099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8166 5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2192 5.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 6.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1993 7.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0242 7.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4268 7.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4466 6.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0441 5.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8365 3.5897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0191 3.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 4.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5137 3.0492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6910 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4945 2.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9746 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8258 2.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 1.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 1.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4236 0.9144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8267 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0350 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4381 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6465 0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 1.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6601 1.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 1.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 1.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2152 0.6822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 -0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6132 -0.6138 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
4 2 1 1 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 4 0 0 0
6 8 1 0 0 0 0
8 9 1 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
8 12 1 1 0 0 0
12 13 1 0 0 0 0
13 14 2 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
15 19 1 1 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
22 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 4 0 0 0
29 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
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
33 39 1 0 0 0 0
31 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 4 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
43 47 1 1 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 1 0 0 0
51 52 1 0 0 0 0
52 53 2 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
55 57 1 0 0 0 0
57 58 2 0 0 0 0
52 58 1 0 0 0 0
50 59 1 0 0 0 0
59 60 2 0 0 0 0
4 60 1 0 0 0 0
60 61 1 4 0 0 0
M END
3D MOL for NP0303377 ((3s,9s,12s,15s,21s,24s,27s)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-isopropyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraene-2,8,20-trione)3D SDF for NP0303377 ((3s,9s,12s,15s,21s,24s,27s)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-isopropyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraene-2,8,20-trione)
Mrv1652309102219412D
61 66 0 0 1 0 999 V2000
5.4345 -1.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1096 -1.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8578 -1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0365 -0.4872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7116 -0.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3997 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3495 -1.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1379 -0.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9056 -0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4302 0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9128 0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1882 0.7235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9730 0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7264 0.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1454 1.7844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8603 2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6897 3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0906 3.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5329 2.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8236 3.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5563 3.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3003 3.7469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5910 4.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4050 4.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6957 5.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5097 5.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8004 6.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4863 3.6127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0639 4.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4665 5.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2390 4.3099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8166 5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2192 5.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 6.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1993 7.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0242 7.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4268 7.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4466 6.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0441 5.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8365 3.5897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0191 3.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 4.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5137 3.0492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6910 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4945 2.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9746 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8258 2.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 1.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 1.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4236 0.9144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8267 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0350 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4381 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6465 0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 1.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6601 1.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 1.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 1.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2152 0.6822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 -0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6132 -0.6138 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
4 2 1 1 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 4 0 0 0
6 8 1 0 0 0 0
8 9 1 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
8 12 1 1 0 0 0
12 13 1 0 0 0 0
13 14 2 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
15 19 1 1 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
22 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 4 0 0 0
29 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
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
33 39 1 0 0 0 0
31 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 4 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
43 47 1 1 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 1 0 0 0
51 52 1 0 0 0 0
52 53 2 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
55 57 1 0 0 0 0
57 58 2 0 0 0 0
52 58 1 0 0 0 0
50 59 1 0 0 0 0
59 60 2 0 0 0 0
4 60 1 0 0 0 0
60 61 1 4 0 0 0
M END
> <DATABASE_ID>
NP0303377
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C44H60N8O9/c1-26(2)37-41(58)48-33(25-28-14-18-30(54)19-15-28)43(60)50-21-5-9-34(50)39(56)47-32(24-27-12-16-29(53)17-13-27)38(55)46-31(8-3-4-20-45)42(59)52-23-7-11-36(52)44(61)51-22-6-10-35(51)40(57)49-37/h12-19,26,31-37,53-54H,3-11,20-25,45H2,1-2H3,(H,46,55)(H,47,56)(H,48,58)(H,49,57)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
> <INCHI_KEY>
YWWLXTBSRGKFHI-PEAOEFARSA-N
> <FORMULA>
C44H60N8O9
> <MOLECULAR_WEIGHT>
845.011
> <EXACT_MASS>
844.448325544
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
121
> <JCHEM_AVERAGE_POLARIZABILITY>
88.90551433909317
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,9S,12S,15S,21S,24S,27S)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-(propan-2-yl)-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0^{3,7}.0^{15,19}]triaconta-10,13,22,25-tetraene-2,8,20-trione
> <JCHEM_LOGP>
1.1345441217705705
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.8416561411639285
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.342641439678236
> <JCHEM_PKA_STRONGEST_BASIC>
10.351164381012856
> <JCHEM_POLAR_SURFACE_AREA>
257.77
> <JCHEM_REFRACTIVITY>
225.74349999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,12S,15S,21S,24S,27S)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-isopropyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0^{3,7}.0^{15,19}]triaconta-10,13,22,25-tetraene-2,8,20-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0303377 ((3s,9s,12s,15s,21s,24s,27s)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-isopropyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraene-2,8,20-trione)PDB for NP0303377 ((3s,9s,12s,15s,21s,24s,27s)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-isopropyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraene-2,8,20-trione)HEADER PROTEIN 10-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-SEP-22 0 HETATM 1 C UNK 0 10.144 -3.328 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 11.405 -2.443 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.801 -3.092 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.268 -0.909 0.000 0.00 0.00 C+0 HETATM 5 N UNK 0 12.528 -0.024 0.000 0.00 0.00 N+0 HETATM 6 C UNK 0 13.813 -0.874 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 13.719 -2.411 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 15.191 -0.187 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 16.624 -0.751 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 17.603 0.438 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 16.637 1.323 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 15.285 1.351 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 16.750 1.825 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 18.156 1.197 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 17.071 3.331 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 18.406 4.099 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 18.087 5.606 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 16.969 5.631 0.000 0.00 0.00 C+0 HETATM 19 N UNK 0 15.928 4.363 0.000 0.00 0.00 N+0 HETATM 20 C UNK 0 16.471 5.804 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 17.838 6.512 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 15.494 6.994 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 16.037 8.436 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.556 8.686 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 18.099 10.127 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 19.618 10.378 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 20.161 11.819 0.000 0.00 0.00 N+0 HETATM 28 N UNK 0 13.974 6.744 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 13.186 8.066 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 13.937 9.411 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 11.646 8.045 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 10.858 9.368 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 11.609 10.712 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.821 12.035 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 11.572 13.379 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 13.112 13.401 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 13.863 14.745 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 13.900 12.078 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 13.149 10.734 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 10.895 6.701 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 9.369 6.909 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 8.786 8.335 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 8.426 5.692 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 6.890 5.578 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.523 4.083 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 7.419 3.410 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 9.008 4.266 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 7.894 3.203 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 6.354 3.159 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 8.257 1.707 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 7.143 0.644 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.665 1.077 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 4.551 0.014 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 3.073 0.448 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 2.710 1.944 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 1.232 2.377 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 3.824 3.007 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 5.302 2.574 0.000 0.00 0.00 C+0 HETATM 59 N UNK 0 9.735 1.273 0.000 0.00 0.00 N+0 HETATM 60 C UNK 0 9.872 -0.261 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 8.611 -1.146 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 60 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 12 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 8 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 19 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 15 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 28 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 CONECT 28 22 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 40 CONECT 32 31 33 CONECT 33 32 34 39 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 33 CONECT 40 31 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 47 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 43 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 59 CONECT 51 50 52 CONECT 52 51 53 58 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 52 CONECT 59 50 60 CONECT 60 59 4 61 CONECT 61 60 MASTER 0 0 0 0 0 0 0 0 61 0 132 0 END 3D PDB for NP0303377 ((3s,9s,12s,15s,21s,24s,27s)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-isopropyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraene-2,8,20-trione)SMILES for NP0303377 ((3s,9s,12s,15s,21s,24s,27s)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-isopropyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraene-2,8,20-trione)CC(C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C1O INCHI for NP0303377 ((3s,9s,12s,15s,21s,24s,27s)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-isopropyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraene-2,8,20-trione)InChI=1S/C44H60N8O9/c1-26(2)37-41(58)48-33(25-28-14-18-30(54)19-15-28)43(60)50-21-5-9-34(50)39(56)47-32(24-27-12-16-29(53)17-13-27)38(55)46-31(8-3-4-20-45)42(59)52-23-7-11-36(52)44(61)51-22-6-10-35(51)40(57)49-37/h12-19,26,31-37,53-54H,3-11,20-25,45H2,1-2H3,(H,46,55)(H,47,56)(H,48,58)(H,49,57)/t31-,32-,33-,34-,35-,36-,37-/m0/s1 Structure for NP0303377 ((3s,9s,12s,15s,21s,24s,27s)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-isopropyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraene-2,8,20-trione)
3D Structure for NP0303377 ((3s,9s,12s,15s,21s,24s,27s)-9-(4-aminobutyl)-11,14,23,26-tetrahydroxy-12,21-bis[(4-hydroxyphenyl)methyl]-24-isopropyl-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹⁵,¹⁹]triaconta-10,13,22,25-tetraene-2,8,20-trione) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C44H60N8O9 | |||||||||||||||
| Average Mass | 845.0110 Da | |||||||||||||||
| Monoisotopic Mass | 844.44833 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC(C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C1O | |||||||||||||||
| InChI Identifier | InChI=1S/C44H60N8O9/c1-26(2)37-41(58)48-33(25-28-14-18-30(54)19-15-28)43(60)50-21-5-9-34(50)39(56)47-32(24-27-12-16-29(53)17-13-27)38(55)46-31(8-3-4-20-45)42(59)52-23-7-11-36(52)44(61)51-22-6-10-35(51)40(57)49-37/h12-19,26,31-37,53-54H,3-11,20-25,45H2,1-2H3,(H,46,55)(H,47,56)(H,48,58)(H,49,57)/t31-,32-,33-,34-,35-,36-,37-/m0/s1 | |||||||||||||||
| InChI Key | YWWLXTBSRGKFHI-PEAOEFARSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
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| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||
| 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 | 28284257 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 23584276 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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