Showing NP-Card for Hoshinoamide A (NP0018862)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:27:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:29:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018862 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hoshinoamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hoshinoamide A is found in Caldora penicillata. Based on a literature review very few articles have been published on Hoshinoamide A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018862 (Hoshinoamide A)
Mrv1652307042107423D
177179 0 0 0 0 999 V2000
6.1595 1.0495 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6388 2.3834 -1.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8785 2.8930 -2.5155 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5178 4.2297 -2.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 3.0480 -2.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9291 3.4767 -3.6994 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 2.7774 -4.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 1.8560 -3.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1530 2.9864 -5.4948 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6575 3.2131 -5.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1844 4.4601 -4.9211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4694 4.6765 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 4.5819 -5.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 2.2376 -6.5970 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 2.9989 -7.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4590 0.8752 -6.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9021 0.4954 -8.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8859 -0.1372 -5.9660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9210 -1.0705 -6.6708 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3566 -1.7109 -7.9054 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.9274 2.9466 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0012 5.2385 0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5622 4.9884 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 6.0410 1.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9137 3.7383 0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4560 3.4894 1.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1007 2.3350 0.5352 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.8569 1.1920 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6176 3.3547 2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0598 4.2139 3.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3635 2.3070 3.2129 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 1.9338 4.5332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5081 0.4974 4.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 0.1158 4.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1312 -3.1839 4.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 -4.1668 4.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1230 -4.4651 4.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6458 -3.8249 2.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7135 5.9406 1.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9227 7.1716 2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 5.1603 2.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8489 0.2240 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1428 0.9344 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6933 2.2327 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7488 3.1472 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 2.1932 -3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2890 4.5496 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9153 4.1175 -3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 5.0412 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 2.0990 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4080 4.2247 -4.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 4.1128 -5.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 2.3085 -5.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5920 5.3373 -5.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4922 3.7598 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3872 5.3170 -3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9792 3.7638 -7.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6383 3.4939 -8.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0629 2.3166 -8.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2719 0.3042 -5.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6624 -0.7222 -5.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0200 -0.3902 -6.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6500 -1.8502 -5.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4680 -0.9871 -8.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7018 -5.7640 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 -2.9987 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3787 3.0138 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0063 2.8643 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6553 1.9665 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 6.0284 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 2.8960 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4993 3.3356 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9122 2.0476 4.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8671 1.7327 6.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 3.4088 5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6849 6.3890 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 7.9155 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4894 7.7068 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2074 6.9382 2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4435 5.9636 3.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 4.7157 3.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 4.5348 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0018862 (Hoshinoamide A)
RDKit 3D
177179 0 0 0 0 0 0 0 0999 V2000
6.1595 1.0495 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6388 2.3834 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8785 2.8930 -2.5155 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5178 4.2297 -2.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 3.0480 -2.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9291 3.4767 -3.6994 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 2.7774 -4.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 1.8560 -3.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1530 2.9864 -5.4948 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6575 3.2131 -5.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1844 4.4601 -4.9211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4694 4.6765 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 4.5819 -5.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 2.2376 -6.5970 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 2.9989 -7.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4590 0.8752 -6.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9021 0.4954 -8.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8859 -0.1372 -5.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9210 -1.0705 -6.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 -1.7109 -7.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 -2.7471 -8.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 -2.3220 -8.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6005 -2.2250 -7.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9646 -5.4377 -1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
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82177 1 0
M END
3D SDF for NP0018862 (Hoshinoamide A)
Mrv1652307042107423D
177179 0 0 0 0 999 V2000
6.1595 1.0495 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6388 2.3834 -1.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8785 2.8930 -2.5155 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5178 4.2297 -2.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 3.0480 -2.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9291 3.4767 -3.6994 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 2.7774 -4.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 1.8560 -3.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1530 2.9864 -5.4948 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6575 3.2131 -5.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1844 4.4601 -4.9211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4694 4.6765 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3864 2.9989 -7.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4590 0.8752 -6.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9021 0.4954 -8.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8859 -0.1372 -5.9660 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.9052 6.0410 1.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0768 5.1603 2.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8489 0.2240 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6933 2.2327 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7488 3.1472 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 2.1932 -3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2890 4.5496 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9153 4.1175 -3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 5.0412 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 2.0990 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4080 4.2247 -4.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 4.1128 -5.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 2.3085 -5.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4922 3.7598 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3872 5.3170 -3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9792 3.7638 -7.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6383 3.4939 -8.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0629 2.3166 -8.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2719 0.3042 -5.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6624 -0.7222 -5.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0200 -0.3902 -6.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6500 -1.8502 -5.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 -2.1658 -7.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 -0.9871 -8.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7018 -5.7640 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 -2.9987 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3787 3.0138 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0063 2.8643 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6553 1.9665 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 6.0284 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 2.8960 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 4.4262 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2057 2.3855 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0442 2.1803 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1082 1.8779 -3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1755 0.1099 -3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 1.5932 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7713 2.2233 4.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1775 0.5349 4.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 0.0901 6.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4851 -3.2683 9.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 -4.8703 8.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2440 -3.0908 10.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7729 -0.8574 11.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2770 2.1316 6.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9122 2.0476 4.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8671 1.7327 6.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 3.4088 5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5193 4.8331 5.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6849 6.3890 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 7.9155 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4894 7.7068 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2074 6.9382 2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4435 5.9636 3.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 4.7157 3.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 4.5348 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
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35 29 1 0 0 0 0
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13101 1 0 0 0 0
13102 1 0 0 0 0
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21113 1 0 0 0 0
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22115 1 0 0 0 0
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27120 1 0 0 0 0
27121 1 0 0 0 0
28122 1 0 0 0 0
28123 1 0 0 0 0
30124 1 0 0 0 0
31125 1 0 0 0 0
33126 1 0 0 0 0
34127 1 0 0 0 0
35128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
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40132 1 6 0 0 0
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80171 1 6 0 0 0
81172 1 0 0 0 0
81173 1 0 0 0 0
81174 1 0 0 0 0
82175 1 0 0 0 0
82176 1 0 0 0 0
82177 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018862
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H95N9O12/c1-13-41(8)53(66-56(76)47(36-38(2)3)67(9)51(74)27-18-15-19-34-63-50(73)26-20-24-42-28-30-44(71)31-29-42)60(80)69(11)54(40(6)7)57(77)64-45(32-33-49(62)72)55(75)65-52(39(4)5)59(79)68(10)48(37-43-22-16-14-17-23-43)58(78)70-35-21-25-46(70)61(81)82-12/h14,16-17,22-23,28-31,38-41,45-48,52-54,71H,13,15,18-21,24-27,32-37H2,1-12H3,(H2,62,72)(H,63,73)(H,64,77)(H,65,75)(H,66,76)/t41-,45-,46-,47-,48+,52+,53-,54+/m0/s1
> <INCHI_KEY>
MBRGVPJSDHLXNJ-UMAFDXPGSA-N
> <FORMULA>
C61H95N9O12
> <MOLECULAR_WEIGHT>
1146.482
> <EXACT_MASS>
1145.710019535
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
126.11264935379161
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S)-1-[(2R)-2-[(2R)-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2S,3S)-2-[(2S)-2-{6-[4-(4-hydroxyphenyl)butanamido]-N-methylhexanamido}-4-methylpentanamido]-N,3-dimethylpentanamido]-3-methylbutanamido]butanamido]-N,3-dimethylbutanamido]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
> <ALOGPS_LOGP>
4.71
> <JCHEM_LOGP>
4.697446528999997
> <ALOGPS_LOGS>
-5.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.952151620292724
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.504079269463633
> <JCHEM_PKA_STRONGEST_BASIC>
-0.81795040664612
> <JCHEM_POLAR_SURFACE_AREA>
287.26000000000005
> <JCHEM_REFRACTIVITY>
310.7314999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.33e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-1-[(2R)-2-[(2R)-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2S,3S)-2-[(2S)-2-{6-[4-(4-hydroxyphenyl)butanamido]-N-methylhexanamido}-4-methylpentanamido]-N,3-dimethylpentanamido]-3-methylbutanamido]butanamido]-N,3-dimethylbutanamido]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018862 (Hoshinoamide A)
RDKit 3D
177179 0 0 0 0 0 0 0 0999 V2000
6.1595 1.0495 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6388 2.3834 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8785 2.8930 -2.5155 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5178 4.2297 -2.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 3.0480 -2.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9291 3.4767 -3.6994 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 2.7774 -4.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 1.8560 -3.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1530 2.9864 -5.4948 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6575 3.2131 -5.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1844 4.4601 -4.9211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4694 4.6765 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 4.5819 -5.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 2.2376 -6.5970 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 2.9989 -7.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4590 0.8752 -6.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9021 0.4954 -8.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8859 -0.1372 -5.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9210 -1.0705 -6.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 -1.7109 -7.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 -2.7471 -8.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 -2.3220 -8.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6005 -2.2250 -7.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 -3.4027 -6.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3215 -4.5132 -6.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2094 -3.4354 -4.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 -4.8656 -4.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9222 -4.9511 -3.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 -4.5232 -2.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9646 -5.4377 -1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 -5.0296 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 -3.6997 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0846 -3.2807 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7967 -2.7838 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 -3.2042 -1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9092 4.0642 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6428 5.1973 -2.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6308 4.0698 -0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 2.9466 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0012 5.2385 0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5622 4.9884 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 6.0410 1.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9137 3.7383 0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4560 3.4894 1.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1007 2.3350 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1043 2.3720 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 1.1920 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0629 1.0232 -2.8709 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3030 0.3624 -0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6176 3.3547 2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0598 4.2139 3.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3635 2.3070 3.2129 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 1.9338 4.5332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5081 0.4974 4.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 0.1158 4.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3406 -0.5128 5.1774 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7357 -0.2695 5.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 -1.7717 5.5957 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8102 -2.8305 4.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1312 -3.1839 4.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 -4.1668 4.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1230 -4.4651 4.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6458 -3.8249 2.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 -2.8418 2.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6577 -2.5371 2.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2490 -2.2703 6.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4816 -2.1256 7.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4134 -2.9392 7.8282 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0250 -3.1204 7.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5881 -3.8594 8.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5057 -3.8625 9.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8003 -3.5188 9.0783 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5707 -2.5705 9.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0823 -3.0006 10.9848 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 -1.2669 9.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 -0.3500 10.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9374 2.6798 5.6354 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5170 2.4784 5.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 4.0907 5.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7135 5.9406 1.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9227 7.1716 2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 5.1603 2.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8489 0.2240 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1788 0.7754 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1428 0.9344 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6933 2.2327 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7488 3.1472 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 2.1932 -3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2890 4.5496 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9153 4.1175 -3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 5.0412 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 2.0990 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4080 4.2247 -4.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 4.1128 -5.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 2.3085 -5.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0018862 (Hoshinoamide 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 6.160 1.050 -0.830 0.00 0.00 C+0 HETATM 2 C UNK 0 6.639 2.383 -1.305 0.00 0.00 C+0 HETATM 3 C UNK 0 5.878 2.893 -2.515 0.00 0.00 C+0 HETATM 4 C UNK 0 6.518 4.230 -2.904 0.00 0.00 C+0 HETATM 5 C UNK 0 4.411 3.048 -2.338 0.00 0.00 C+0 HETATM 6 N UNK 0 3.929 3.477 -3.699 0.00 0.00 N+0 HETATM 7 C UNK 0 2.786 2.777 -4.237 0.00 0.00 C+0 HETATM 8 O UNK 0 2.303 1.856 -3.459 0.00 0.00 O+0 HETATM 9 C UNK 0 2.153 2.986 -5.495 0.00 0.00 C+0 HETATM 10 C UNK 0 0.658 3.213 -5.552 0.00 0.00 C+0 HETATM 11 C UNK 0 0.184 4.460 -4.921 0.00 0.00 C+0 HETATM 12 C UNK 0 0.469 4.676 -3.490 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.350 4.582 -5.089 0.00 0.00 C+0 HETATM 14 N UNK 0 2.619 2.238 -6.597 0.00 0.00 N+0 HETATM 15 C UNK 0 3.386 2.999 -7.639 0.00 0.00 C+0 HETATM 16 C UNK 0 2.459 0.875 -6.844 0.00 0.00 C+0 HETATM 17 O UNK 0 2.902 0.495 -8.013 0.00 0.00 O+0 HETATM 18 C UNK 0 1.886 -0.137 -5.966 0.00 0.00 C+0 HETATM 19 C UNK 0 0.921 -1.071 -6.671 0.00 0.00 C+0 HETATM 20 C UNK 0 1.357 -1.711 -7.905 0.00 0.00 C+0 HETATM 21 C UNK 0 0.403 -2.747 -8.415 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.019 -2.322 -8.470 0.00 0.00 C+0 HETATM 23 N UNK 0 -1.601 -2.225 -7.116 0.00 0.00 N+0 HETATM 24 C UNK 0 -1.699 -3.403 -6.338 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.321 -4.513 -6.854 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.209 -3.435 -4.966 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.496 -4.866 -4.535 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.922 -4.951 -3.102 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.867 -4.523 -2.156 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.965 -5.438 -1.622 0.00 0.00 C+0 HETATM 31 C UNK 0 0.001 -5.030 -0.756 0.00 0.00 C+0 HETATM 32 C UNK 0 0.095 -3.700 -0.397 0.00 0.00 C+0 HETATM 33 O UNK 0 1.085 -3.281 0.494 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.797 -2.784 -0.923 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.774 -3.204 -1.802 0.00 0.00 C+0 HETATM 36 C UNK 0 3.909 4.064 -1.445 0.00 0.00 C+0 HETATM 37 O UNK 0 3.643 5.197 -2.001 0.00 0.00 O+0 HETATM 38 N UNK 0 3.631 4.070 -0.059 0.00 0.00 N+0 HETATM 39 C UNK 0 3.927 2.947 0.749 0.00 0.00 C+0 HETATM 40 C UNK 0 3.001 5.239 0.511 0.00 0.00 C+0 HETATM 41 C UNK 0 1.562 4.988 0.866 0.00 0.00 C+0 HETATM 42 O UNK 0 0.905 6.041 1.202 0.00 0.00 O+0 HETATM 43 N UNK 0 0.914 3.738 0.851 0.00 0.00 N+0 HETATM 44 C UNK 0 -0.456 3.489 1.166 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.101 2.335 0.535 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.104 2.372 -1.005 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.857 1.192 -1.483 0.00 0.00 C+0 HETATM 48 N UNK 0 -2.063 1.023 -2.871 0.00 0.00 N+0 HETATM 49 O UNK 0 -2.303 0.362 -0.671 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.618 3.355 2.686 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.060 4.214 3.375 0.00 0.00 O+0 HETATM 52 N UNK 0 -1.363 2.307 3.213 0.00 0.00 N+0 HETATM 53 C UNK 0 -1.740 1.934 4.533 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.508 0.497 4.693 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.323 0.116 4.318 0.00 0.00 O+0 HETATM 56 N UNK 0 -2.341 -0.513 5.177 0.00 0.00 N+0 HETATM 57 C UNK 0 -3.736 -0.270 5.420 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.761 -1.772 5.596 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.810 -2.830 4.488 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.131 -3.184 4.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.885 -4.167 4.594 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.123 -4.465 4.066 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.646 -3.825 2.968 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.900 -2.842 2.368 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.658 -2.537 2.891 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.249 -2.270 6.870 0.00 0.00 C+0 HETATM 67 O UNK 0 -3.482 -2.126 7.204 0.00 0.00 O+0 HETATM 68 N UNK 0 -1.413 -2.939 7.828 0.00 0.00 N+0 HETATM 69 C UNK 0 0.025 -3.120 7.581 0.00 0.00 C+0 HETATM 70 C UNK 0 0.588 -3.859 8.746 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.506 -3.862 9.759 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.800 -3.519 9.078 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.571 -2.571 9.900 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.082 -3.001 10.985 0.00 0.00 O+0 HETATM 75 O UNK 0 -2.723 -1.267 9.494 0.00 0.00 O+0 HETATM 76 C UNK 0 -3.468 -0.350 10.265 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.937 2.680 5.635 0.00 0.00 C+0 HETATM 78 C UNK 0 0.517 2.478 5.557 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.351 4.091 5.822 0.00 0.00 C+0 HETATM 80 C UNK 0 3.713 5.941 1.587 0.00 0.00 C+0 HETATM 81 C UNK 0 2.923 7.172 2.053 0.00 0.00 C+0 HETATM 82 C UNK 0 4.077 5.160 2.812 0.00 0.00 C+0 HETATM 83 H UNK 0 6.849 0.224 -1.182 0.00 0.00 H+0 HETATM 84 H UNK 0 5.179 0.775 -1.263 0.00 0.00 H+0 HETATM 85 H UNK 0 6.143 0.934 0.264 0.00 0.00 H+0 HETATM 86 H UNK 0 7.693 2.233 -1.685 0.00 0.00 H+0 HETATM 87 H UNK 0 6.749 3.147 -0.517 0.00 0.00 H+0 HETATM 88 H UNK 0 6.071 2.193 -3.333 0.00 0.00 H+0 HETATM 89 H UNK 0 7.289 4.550 -2.174 0.00 0.00 H+0 HETATM 90 H UNK 0 6.915 4.117 -3.926 0.00 0.00 H+0 HETATM 91 H UNK 0 5.764 5.041 -2.928 0.00 0.00 H+0 HETATM 92 H UNK 0 3.927 2.099 -2.093 0.00 0.00 H+0 HETATM 93 H UNK 0 4.408 4.225 -4.185 0.00 0.00 H+0 HETATM 94 H UNK 0 2.535 4.113 -5.746 0.00 0.00 H+0 HETATM 95 H UNK 0 0.079 2.309 -5.212 0.00 0.00 H+0 HETATM 96 H UNK 0 0.422 3.286 -6.652 0.00 0.00 H+0 HETATM 97 H UNK 0 0.592 5.337 -5.492 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.381 5.295 -3.044 0.00 0.00 H+0 HETATM 99 H UNK 0 0.492 3.760 -2.918 0.00 0.00 H+0 HETATM 100 H UNK 0 1.387 5.317 -3.356 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.567 5.667 -5.162 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.703 3.986 -5.949 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.778 4.215 -4.126 0.00 0.00 H+0 HETATM 104 H UNK 0 3.979 3.764 -7.110 0.00 0.00 H+0 HETATM 105 H UNK 0 2.638 3.494 -8.276 0.00 0.00 H+0 HETATM 106 H UNK 0 4.063 2.317 -8.178 0.00 0.00 H+0 HETATM 107 H UNK 0 1.272 0.304 -5.136 0.00 0.00 H+0 HETATM 108 H UNK 0 2.662 -0.722 -5.453 0.00 0.00 H+0 HETATM 109 H UNK 0 0.020 -0.390 -6.859 0.00 0.00 H+0 HETATM 110 H UNK 0 0.650 -1.850 -5.932 0.00 0.00 H+0 HETATM 111 H UNK 0 2.370 -2.166 -7.724 0.00 0.00 H+0 HETATM 112 H UNK 0 1.468 -0.987 -8.778 0.00 0.00 H+0 HETATM 113 H UNK 0 0.766 -3.073 -9.428 0.00 0.00 H+0 HETATM 114 H UNK 0 0.519 -3.627 -7.728 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.197 -1.346 -8.949 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.597 -3.085 -9.024 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.957 -1.347 -6.728 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.171 -2.871 -4.848 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.469 -2.962 -4.275 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.383 -5.212 -5.149 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.690 -5.562 -4.799 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.275 -5.968 -2.869 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.796 -4.272 -2.989 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.072 -6.479 -1.932 0.00 0.00 H+0 HETATM 125 H UNK 0 0.702 -5.764 -0.350 0.00 0.00 H+0 HETATM 126 H UNK 0 1.967 -2.999 0.090 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.691 -1.769 -0.636 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.470 -2.451 -2.196 0.00 0.00 H+0 HETATM 129 H UNK 0 3.379 3.014 1.724 0.00 0.00 H+0 HETATM 130 H UNK 0 5.006 2.864 1.030 0.00 0.00 H+0 HETATM 131 H UNK 0 3.655 1.966 0.308 0.00 0.00 H+0 HETATM 132 H UNK 0 2.868 6.028 -0.319 0.00 0.00 H+0 HETATM 133 H UNK 0 1.468 2.896 0.562 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.084 4.426 0.971 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.206 2.385 0.771 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.657 1.355 0.781 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.499 3.336 -1.305 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.044 2.180 -1.331 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.108 1.878 -3.485 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.176 0.110 -3.352 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.747 1.593 2.471 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.771 2.223 4.806 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.178 0.535 4.776 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.912 0.090 6.477 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.391 -1.162 5.267 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.630 -1.581 5.627 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.241 -3.735 4.753 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.233 -2.362 3.632 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.512 -4.718 5.478 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.721 -5.244 4.526 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.617 -4.061 2.556 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.292 -2.332 1.504 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.101 -1.740 2.372 0.00 0.00 H+0 HETATM 154 H UNK 0 0.505 -2.118 7.425 0.00 0.00 H+0 HETATM 155 H UNK 0 0.185 -3.718 6.661 0.00 0.00 H+0 HETATM 156 H UNK 0 1.485 -3.268 9.094 0.00 0.00 H+0 HETATM 157 H UNK 0 0.953 -4.870 8.447 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.244 -3.091 10.544 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.544 -4.868 10.232 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.376 -4.477 8.921 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.410 -0.088 9.713 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.874 0.558 10.443 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.773 -0.857 11.205 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.277 2.132 6.598 0.00 0.00 H+0 HETATM 165 H UNK 0 0.912 2.048 4.610 0.00 0.00 H+0 HETATM 166 H UNK 0 0.867 1.733 6.337 0.00 0.00 H+0 HETATM 167 H UNK 0 1.077 3.409 5.846 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.105 4.404 5.062 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.898 4.245 6.802 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.519 4.833 5.881 0.00 0.00 H+0 HETATM 171 H UNK 0 4.685 6.389 1.212 0.00 0.00 H+0 HETATM 172 H UNK 0 3.643 7.915 2.514 0.00 0.00 H+0 HETATM 173 H UNK 0 2.489 7.707 1.209 0.00 0.00 H+0 HETATM 174 H UNK 0 2.207 6.938 2.857 0.00 0.00 H+0 HETATM 175 H UNK 0 4.444 5.964 3.550 0.00 0.00 H+0 HETATM 176 H UNK 0 3.223 4.716 3.340 0.00 0.00 H+0 HETATM 177 H UNK 0 4.958 4.535 2.676 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 86 87 CONECT 3 2 4 5 88 CONECT 4 3 89 90 91 CONECT 5 3 6 36 92 CONECT 6 5 7 93 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 94 CONECT 10 9 11 95 96 CONECT 11 10 12 13 97 CONECT 12 11 98 99 100 CONECT 13 11 101 102 103 CONECT 14 9 15 16 CONECT 15 14 104 105 106 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 107 108 CONECT 19 18 20 109 110 CONECT 20 19 21 111 112 CONECT 21 20 22 113 114 CONECT 22 21 23 115 116 CONECT 23 22 24 117 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 118 119 CONECT 27 26 28 120 121 CONECT 28 27 29 122 123 CONECT 29 28 30 35 CONECT 30 29 31 124 CONECT 31 30 32 125 CONECT 32 31 33 34 CONECT 33 32 126 CONECT 34 32 35 127 CONECT 35 34 29 128 CONECT 36 5 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 129 130 131 CONECT 40 38 41 80 132 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 133 CONECT 44 43 45 50 134 CONECT 45 44 46 135 136 CONECT 46 45 47 137 138 CONECT 47 46 48 49 CONECT 48 47 139 140 CONECT 49 47 CONECT 50 44 51 52 CONECT 51 50 CONECT 52 50 53 141 CONECT 53 52 54 77 142 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 58 CONECT 57 56 143 144 145 CONECT 58 56 59 66 146 CONECT 59 58 60 147 148 CONECT 60 59 61 65 CONECT 61 60 62 149 CONECT 62 61 63 150 CONECT 63 62 64 151 CONECT 64 63 65 152 CONECT 65 64 60 153 CONECT 66 58 67 68 CONECT 67 66 CONECT 68 66 69 72 CONECT 69 68 70 154 155 CONECT 70 69 71 156 157 CONECT 71 70 72 158 159 CONECT 72 71 73 68 160 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 161 162 163 CONECT 77 53 78 79 164 CONECT 78 77 165 166 167 CONECT 79 77 168 169 170 CONECT 80 40 81 82 171 CONECT 81 80 172 173 174 CONECT 82 80 175 176 177 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 2 CONECT 88 3 CONECT 89 4 CONECT 90 4 CONECT 91 4 CONECT 92 5 CONECT 93 6 CONECT 94 9 CONECT 95 10 CONECT 96 10 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 13 CONECT 103 13 CONECT 104 15 CONECT 105 15 CONECT 106 15 CONECT 107 18 CONECT 108 18 CONECT 109 19 CONECT 110 19 CONECT 111 20 CONECT 112 20 CONECT 113 21 CONECT 114 21 CONECT 115 22 CONECT 116 22 CONECT 117 23 CONECT 118 26 CONECT 119 26 CONECT 120 27 CONECT 121 27 CONECT 122 28 CONECT 123 28 CONECT 124 30 CONECT 125 31 CONECT 126 33 CONECT 127 34 CONECT 128 35 CONECT 129 39 CONECT 130 39 CONECT 131 39 CONECT 132 40 CONECT 133 43 CONECT 134 44 CONECT 135 45 CONECT 136 45 CONECT 137 46 CONECT 138 46 CONECT 139 48 CONECT 140 48 CONECT 141 52 CONECT 142 53 CONECT 143 57 CONECT 144 57 CONECT 145 57 CONECT 146 58 CONECT 147 59 CONECT 148 59 CONECT 149 61 CONECT 150 62 CONECT 151 63 CONECT 152 64 CONECT 153 65 CONECT 154 69 CONECT 155 69 CONECT 156 70 CONECT 157 70 CONECT 158 71 CONECT 159 71 CONECT 160 72 CONECT 161 76 CONECT 162 76 CONECT 163 76 CONECT 164 77 CONECT 165 78 CONECT 166 78 CONECT 167 78 CONECT 168 79 CONECT 169 79 CONECT 170 79 CONECT 171 80 CONECT 172 81 CONECT 173 81 CONECT 174 81 CONECT 175 82 CONECT 176 82 CONECT 177 82 MASTER 0 0 0 0 0 0 0 0 177 0 358 0 END SMILES for NP0018862 (Hoshinoamide A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0018862 (Hoshinoamide A)InChI=1S/C61H95N9O12/c1-13-41(8)53(66-56(76)47(36-38(2)3)67(9)51(74)27-18-15-19-34-63-50(73)26-20-24-42-28-30-44(71)31-29-42)60(80)69(11)54(40(6)7)57(77)64-45(32-33-49(62)72)55(75)65-52(39(4)5)59(79)68(10)48(37-43-22-16-14-17-23-43)58(78)70-35-21-25-46(70)61(81)82-12/h14,16-17,22-23,28-31,38-41,45-48,52-54,71H,13,15,18-21,24-27,32-37H2,1-12H3,(H2,62,72)(H,63,73)(H,64,77)(H,65,75)(H,66,76)/t41-,45-,46-,47-,48+,52+,53-,54+/m0/s1 3D Structure for NP0018862 (Hoshinoamide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H95N9O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1146.4820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1145.71002 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (2S)-1-[(2R)-2-[(2R)-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2S,3S)-2-[(2S)-2-{6-[4-(4-hydroxyphenyl)butanamido]-N-methylhexanamido}-4-methylpentanamido]-N,3-dimethylpentanamido]-3-methylbutanamido]butanamido]-N,3-dimethylbutanamido]-3-phenylpropanoyl]pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (2S)-1-[(2R)-2-[(2R)-2-[(2S)-4-carbamoyl-2-[(2R)-2-[(2S,3S)-2-[(2S)-2-{6-[4-(4-hydroxyphenyl)butanamido]-N-methylhexanamido}-4-methylpentanamido]-N,3-dimethylpentanamido]-3-methylbutanamido]butanamido]-N,3-dimethylbutanamido]-3-phenylpropanoyl]pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CCCCCNC(=O)CCCC1=CC=C(O)C=C1)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H95N9O12/c1-13-41(8)53(66-56(76)47(36-38(2)3)67(9)51(74)27-18-15-19-34-63-50(73)26-20-24-42-28-30-44(71)31-29-42)60(80)69(11)54(40(6)7)57(77)64-45(32-33-49(62)72)55(75)65-52(39(4)5)59(79)68(10)48(37-43-22-16-14-17-23-43)58(78)70-35-21-25-46(70)61(81)82-12/h14,16-17,22-23,28-31,38-41,45-48,52-54,71H,13,15,18-21,24-27,32-37H2,1-12H3,(H2,62,72)(H,63,73)(H,64,77)(H,65,75)(H,66,76)/t41-,45-,46-,47-,48+,52+,53-,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MBRGVPJSDHLXNJ-UMAFDXPGSA-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 | NPA027610 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683897 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
