Showing NP-Card for Arisostatin A (NP0003284)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:32:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003284 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Arisostatin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Arisostatin A is found in Micromonospora and Micromonospora sp. TP-A0316. Based on a literature review very few articles have been published on N-[(2R,3R,4S,6R)-6-{[(1S,5S,6R,9S,11Z,13S,16S,17S,18S,20S,21R,22S,23Z)-3-formyl-5,23-dihydroxy-17-{[(2S,4R,5S,6S)-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]Heptacosa-3,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]methoxycarboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003284 (Arisostatin A)
Mrv1652307012117083D
195204 0 0 0 0 999 V2000
-15.7663 5.5593 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5776 4.7821 1.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0168 4.4978 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.8388 3.7259 0.2827 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2412 3.4228 -1.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
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-9.3704 1.4157 0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4891 0.3303 0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0603 0.8892 0.3009 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5390 0.3761 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
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87188 1 0 0 0 0
87189 1 0 0 0 0
87190 1 0 0 0 0
90191 1 0 0 0 0
90192 1 0 0 0 0
92193 1 0 0 0 0
92194 1 0 0 0 0
92195 1 0 0 0 0
M CHG 2 93 1 95 -1
M END
3D MOL for NP0003284 (Arisostatin A)
RDKit 3D
195204 0 0 0 0 0 0 0 0999 V2000
-15.7663 5.5593 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5776 4.7821 1.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0168 4.4978 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5611 4.9315 -0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8388 3.7259 0.2827 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2412 3.4228 -1.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7695 3.7164 -1.0772 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3169 4.6741 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9472 2.6512 -1.2709 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1798 1.4950 -0.6047 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3704 1.4157 0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4891 0.3303 0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0603 0.8892 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5390 0.3761 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3518 -0.0818 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -0.5278 -2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3095 -0.1116 -0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4060 1.0188 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1350 0.9829 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -0.1791 -0.1253 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0139 -0.2644 -0.6354 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9803 -0.3583 0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9492 -0.4446 0.9334 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8648 -1.6560 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 -1.7065 1.5131 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2270 -1.1708 0.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2492 -2.1390 0.8239 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5961 -2.2338 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4289 -1.0232 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6697 -1.0246 -0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9157 0.2868 0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1253 0.7629 -0.2181 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9674 1.2298 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5621 2.5834 0.5379 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4956 3.0203 1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1619 2.3837 -0.8432 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9968 1.2826 -0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3408 1.6091 -1.0464 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1037 1.3447 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5334 0.9564 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6975 0.0805 -1.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9408 -1.0675 -0.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0806 0.8164 -2.3644 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7335 2.1544 -2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7279 0.8901 -2.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0107 2.2208 -1.7979 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6738 3.5979 -2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8677 1.7771 -1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5420 -1.8807 1.0568 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9303 -3.3109 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2847 -1.7127 1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 -1.0899 2.8772 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3924 0.2351 2.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4354 0.6945 3.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9778 -0.0849 4.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9062 2.0982 3.4632 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7535 2.9921 3.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1492 2.4037 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4401 -1.0458 3.1552 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8214 -2.4194 3.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 -0.2500 2.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 -1.2402 -1.8601 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3777 -1.1762 -2.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 -2.6258 -1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 -2.5404 -0.1994 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6758 -3.8836 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 -1.4355 -0.5140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5795 -1.4055 -0.0294 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4928 -1.6812 1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2750 -2.5367 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 -3.0498 -1.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3522 -3.0514 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9347 -4.4013 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4620 -5.2550 -1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1364 -4.4194 0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5256 -3.0078 0.0825 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6821 -2.8781 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8134 -3.8792 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9423 -4.3425 -3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1793 -3.9576 -3.9108 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6283 -4.2954 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5903 -3.8797 0.7422 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8594 -3.5605 1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7828 -2.5890 0.6786 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7746 -1.7482 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7053 -0.4173 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8825 0.3641 2.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2503 -2.4991 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5154 -1.8480 1.7756 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6110 1.1770 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4403 1.9549 -1.3605 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9092 1.5746 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0156 1.7902 -2.7222 N 0 0 0 0 0 4 0 0 0 0 0 0
-11.1474 0.9958 -3.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6225 2.5555 -3.6866 O 0 0 0 0 0 1 0 0 0 0 0 0
-16.3967 5.2229 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4587 6.6086 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4071 5.4386 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4064 3.3792 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8496 3.9708 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6519 4.3459 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4150 5.2400 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0108 4.1950 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1067 5.4462 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8079 0.6430 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7217 -0.1992 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5704 0.7647 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1425 2.0169 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3058 0.3795 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6717 -1.4630 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5581 0.2187 -3.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0535 -0.5579 -2.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 0.2619 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 1.9181 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 1.8552 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4461 -0.1403 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 0.6990 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 0.4219 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 -1.5061 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2903 -2.5975 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 -2.7964 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8866 -3.1066 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0958 -3.1827 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 -2.1715 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6333 -1.0041 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7985 -0.1257 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4962 -1.4352 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6047 -0.0675 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4554 1.2405 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8116 0.4868 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6833 3.2722 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3250 4.0092 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7174 3.3188 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3286 2.7179 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1163 2.3070 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5575 0.6281 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2230 1.8328 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8065 0.3164 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7657 -0.1627 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4224 -1.3199 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2375 0.2430 -3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0423 2.3201 -3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6817 2.1467 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1491 3.0020 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2087 1.5606 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3193 3.8244 -3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6240 3.6021 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7138 4.3614 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2636 -1.4707 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1160 -4.0348 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7720 -3.6402 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3484 -3.4180 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4754 -1.6187 3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8088 2.3118 4.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3485 2.6728 4.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0650 4.0496 3.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 2.9189 3.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4590 3.4400 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1600 2.1813 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8680 1.6942 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 -0.5728 4.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4859 -2.6559 4.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 -3.2122 2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9162 -2.4411 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6934 -0.9235 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 -2.1398 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0284 -0.3677 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 -1.1481 -3.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 -3.1620 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7904 -3.1804 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5593 -2.1990 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 -4.6485 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1872 -4.2732 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7302 -4.1588 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 -1.3563 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 -0.8974 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9564 -2.6498 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4217 -1.6433 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3140 -3.5714 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8185 -3.3279 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9685 -1.9183 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7358 -5.0490 -3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3994 -5.0008 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0420 -4.6015 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8801 -2.7008 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4500 -2.0206 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8227 -2.1960 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6764 -0.0983 3.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9252 0.4866 3.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2548 1.3936 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9780 1.4662 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8592 0.0900 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5013 2.3784 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0185 0.6813 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1910 1.2382 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
36 46 1 0
46 47 1 0
46 48 1 0
30 49 1 0
49 50 1 0
49 51 1 0
25 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
56 58 1 0
52 59 1 0
59 60 1 0
59 61 1 0
21 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 1
68 70 1 0
70 71 1 0
70 72 2 0
72 73 1 0
73 74 2 0
73 75 1 0
76 75 1 6
76 77 1 0
77 78 1 0
78 79 1 0
79 80 2 0
78 81 2 0
81 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 2 0
86 87 1 0
76 88 1 0
88 89 2 0
10 90 1 0
90 91 1 0
91 92 1 0
91 93 1 6
93 94 2 0
93 95 1 0
91 6 1 0
86 12 1 0
68 17 1 0
88 72 1 0
67 20 1 0
84 76 1 0
61 23 1 0
51 27 1 0
48 32 1 0
45 38 1 0
1 96 1 0
1 97 1 0
1 98 1 0
5 99 1 0
6100 1 6
7101 1 6
8102 1 0
8103 1 0
8104 1 0
10105 1 6
12106 1 6
13107 1 0
13108 1 0
14109 1 0
16110 1 0
16111 1 0
16112 1 0
17113 1 1
18114 1 0
19115 1 0
20116 1 1
21117 1 6
23118 1 6
24119 1 0
24120 1 0
25121 1 1
27122 1 1
28123 1 0
28124 1 0
29125 1 0
29126 1 0
30127 1 6
32128 1 6
33129 1 0
33130 1 0
34131 1 6
35132 1 0
36133 1 6
38134 1 6
39135 1 0
39136 1 0
40137 1 0
40138 1 0
41139 1 6
42140 1 0
43141 1 6
44142 1 0
44143 1 0
44144 1 0
46145 1 6
47146 1 0
47147 1 0
47148 1 0
49149 1 1
50150 1 0
50151 1 0
50152 1 0
52153 1 1
56154 1 1
57155 1 0
57156 1 0
57157 1 0
58158 1 0
58159 1 0
58160 1 0
59161 1 1
60162 1 0
60163 1 0
60164 1 0
62165 1 6
63166 1 0
63167 1 0
63168 1 0
64169 1 0
64170 1 0
65171 1 1
66172 1 0
66173 1 0
66174 1 0
67175 1 6
69176 1 0
69177 1 0
69178 1 0
71179 1 0
77180 1 0
77181 1 0
79182 1 0
81183 1 0
82184 1 1
83185 1 0
84186 1 6
85187 1 0
87188 1 0
87189 1 0
87190 1 0
90191 1 0
90192 1 0
92193 1 0
92194 1 0
92195 1 0
M CHG 2 93 1 95 -1
M END
3D SDF for NP0003284 (Arisostatin A)
Mrv1652307012117083D
195204 0 0 0 0 999 V2000
-15.7663 5.5593 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5776 4.7821 1.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0168 4.4978 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5611 4.9315 -0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8388 3.7259 0.2827 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2412 3.4228 -1.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7695 3.7164 -1.0772 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3169 4.6741 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9472 2.6512 -1.2709 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1798 1.4950 -0.6047 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3704 1.4157 0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4891 0.3303 0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0603 0.8892 0.3009 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5390 0.3761 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3518 -0.0818 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -0.5278 -2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3095 -0.1116 -0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4060 1.0188 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1350 0.9829 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -0.1791 -0.1253 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0139 -0.2644 -0.6354 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9803 -0.3583 0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9492 -0.4446 0.9334 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8648 -1.6560 0.6846 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0862 -1.7065 1.5131 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2270 -1.1708 0.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2492 -2.1390 0.8239 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5961 -2.2338 -0.6421 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4289 -1.0232 -1.0040 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6697 -1.0246 -0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9157 0.2868 0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1253 0.7629 -0.2181 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9674 1.2298 0.9282 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5621 2.5834 0.5379 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4956 3.0203 1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1619 2.3837 -0.8432 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9968 1.2826 -0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3408 1.6091 -1.0464 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1037 1.3447 0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5334 0.9564 0.0248 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6975 0.0805 -1.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9408 -1.0675 -0.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0806 0.8164 -2.3644 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7335 2.1544 -2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7279 0.8901 -2.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0107 2.2208 -1.7979 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6738 3.5979 -2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8677 1.7771 -1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5420 -1.8807 1.0568 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9303 -3.3109 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2847 -1.7127 1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 -1.0899 2.8772 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3924 0.2351 2.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4354 0.6945 3.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9778 -0.0849 4.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9062 2.0982 3.4632 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7535 2.9921 3.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1492 2.4037 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4401 -1.0458 3.1552 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8214 -2.4194 3.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 -0.2500 2.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 -1.2402 -1.8601 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3777 -1.1762 -2.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 -2.6258 -1.3996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2938 -2.5404 -0.1994 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6758 -3.8836 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 -1.4355 -0.5140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5795 -1.4055 -0.0294 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4928 -1.6812 1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2750 -2.5367 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 -3.0498 -1.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3522 -3.0514 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9347 -4.4013 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4620 -5.2550 -1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1364 -4.4194 0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5256 -3.0078 0.0825 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6821 -2.8781 -1.3736 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8134 -3.8792 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9423 -4.3425 -3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1793 -3.9576 -3.9108 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6283 -4.2954 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5903 -3.8797 0.7422 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8594 -3.5605 1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7828 -2.5890 0.6786 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7746 -1.7482 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7053 -0.4173 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8825 0.3641 2.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2503 -2.4991 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5154 -1.8480 1.7756 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6110 1.1770 -0.3705 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4403 1.9549 -1.3605 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9092 1.5746 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0156 1.7902 -2.7222 N 0 3 0 0 0 4 0 0 0 0 0 0
-11.1474 0.9958 -3.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6225 2.5555 -3.6866 O 0 5 0 0 0 1 0 0 0 0 0 0
-16.3967 5.2229 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4587 6.6086 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4071 5.4386 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4064 3.3792 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8496 3.9708 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6519 4.3459 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4150 5.2400 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0108 4.1950 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1067 5.4462 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8079 0.6430 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7217 -0.1992 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5704 0.7647 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1425 2.0169 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3058 0.3795 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6717 -1.4630 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5581 0.2187 -3.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0535 -0.5579 -2.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 0.2619 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 1.9181 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 1.8552 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4461 -0.1403 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 0.6990 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 0.4219 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 -1.5061 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2903 -2.5975 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 -2.7964 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8866 -3.1066 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0958 -3.1827 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 -2.1715 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6333 -1.0041 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7985 -0.1257 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4962 -1.4352 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6047 -0.0675 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4554 1.2405 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8116 0.4868 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6833 3.2722 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3250 4.0092 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7174 3.3188 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3286 2.7179 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1163 2.3070 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5575 0.6281 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2230 1.8328 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8065 0.3164 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7657 -0.1627 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4224 -1.3199 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2375 0.2430 -3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0423 2.3201 -3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6817 2.1467 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1491 3.0020 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2087 1.5606 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3193 3.8244 -3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6240 3.6021 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7138 4.3614 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2636 -1.4707 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1160 -4.0348 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7720 -3.6402 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3484 -3.4180 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4754 -1.6187 3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8088 2.3118 4.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3485 2.6728 4.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0650 4.0496 3.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 2.9189 3.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4590 3.4400 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1600 2.1813 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8680 1.6942 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 -0.5728 4.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4859 -2.6559 4.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 -3.2122 2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9162 -2.4411 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6934 -0.9235 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 -2.1398 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0284 -0.3677 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 -1.1481 -3.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 -3.1620 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7904 -3.1804 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5593 -2.1990 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 -4.6485 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1872 -4.2732 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7302 -4.1588 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 -1.3563 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 -0.8974 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9564 -2.6498 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4217 -1.6433 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3140 -3.5714 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8185 -3.3279 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9685 -1.9183 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7358 -5.0490 -3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3994 -5.0008 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0420 -4.6015 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8801 -2.7008 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4500 -2.0206 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8227 -2.1960 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6764 -0.0983 3.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9252 0.4866 3.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2548 1.3936 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9780 1.4662 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8592 0.0900 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5013 2.3784 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0185 0.6813 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1910 1.2382 -0.2646 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
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 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
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
36 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
30 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
25 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
52 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
21 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
76 75 1 6 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
78 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
76 88 1 0 0 0 0
88 89 2 0 0 0 0
10 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 6 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
91 6 1 0 0 0 0
86 12 1 0 0 0 0
68 17 1 0 0 0 0
88 72 1 0 0 0 0
67 20 1 0 0 0 0
84 76 1 0 0 0 0
61 23 1 0 0 0 0
51 27 1 0 0 0 0
48 32 1 0 0 0 0
45 38 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
5 99 1 0 0 0 0
6100 1 6 0 0 0
7101 1 6 0 0 0
8102 1 0 0 0 0
8103 1 0 0 0 0
8104 1 0 0 0 0
10105 1 6 0 0 0
12106 1 6 0 0 0
13107 1 0 0 0 0
13108 1 0 0 0 0
14109 1 0 0 0 0
16110 1 0 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
17113 1 1 0 0 0
18114 1 0 0 0 0
19115 1 0 0 0 0
20116 1 1 0 0 0
21117 1 6 0 0 0
23118 1 6 0 0 0
24119 1 0 0 0 0
24120 1 0 0 0 0
25121 1 1 0 0 0
27122 1 1 0 0 0
28123 1 0 0 0 0
28124 1 0 0 0 0
29125 1 0 0 0 0
29126 1 0 0 0 0
30127 1 6 0 0 0
32128 1 6 0 0 0
33129 1 0 0 0 0
33130 1 0 0 0 0
34131 1 6 0 0 0
35132 1 0 0 0 0
36133 1 6 0 0 0
38134 1 6 0 0 0
39135 1 0 0 0 0
39136 1 0 0 0 0
40137 1 0 0 0 0
40138 1 0 0 0 0
41139 1 6 0 0 0
42140 1 0 0 0 0
43141 1 6 0 0 0
44142 1 0 0 0 0
44143 1 0 0 0 0
44144 1 0 0 0 0
46145 1 6 0 0 0
47146 1 0 0 0 0
47147 1 0 0 0 0
47148 1 0 0 0 0
49149 1 1 0 0 0
50150 1 0 0 0 0
50151 1 0 0 0 0
50152 1 0 0 0 0
52153 1 1 0 0 0
56154 1 1 0 0 0
57155 1 0 0 0 0
57156 1 0 0 0 0
57157 1 0 0 0 0
58158 1 0 0 0 0
58159 1 0 0 0 0
58160 1 0 0 0 0
59161 1 1 0 0 0
60162 1 0 0 0 0
60163 1 0 0 0 0
60164 1 0 0 0 0
62165 1 6 0 0 0
63166 1 0 0 0 0
63167 1 0 0 0 0
63168 1 0 0 0 0
64169 1 0 0 0 0
64170 1 0 0 0 0
65171 1 1 0 0 0
66172 1 0 0 0 0
66173 1 0 0 0 0
66174 1 0 0 0 0
67175 1 6 0 0 0
69176 1 0 0 0 0
69177 1 0 0 0 0
69178 1 0 0 0 0
71179 1 0 0 0 0
77180 1 0 0 0 0
77181 1 0 0 0 0
79182 1 0 0 0 0
81183 1 0 0 0 0
82184 1 1 0 0 0
83185 1 0 0 0 0
84186 1 6 0 0 0
85187 1 0 0 0 0
87188 1 0 0 0 0
87189 1 0 0 0 0
87190 1 0 0 0 0
90191 1 0 0 0 0
90192 1 0 0 0 0
92193 1 0 0 0 0
92194 1 0 0 0 0
92195 1 0 0 0 0
M CHG 2 93 1 95 -1
M END
> <DATABASE_ID>
NP0003284
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])C(C([H])=O)=C([H])[C@]([H])(O[H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)OC([H])([H])[H])[C@]([N+]([O-])=O)(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C7([H])[H])[C@]([H])(O[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H100N2O24/c1-31(2)64(78)94-60-39(10)87-54(27-50(60)91-51-22-20-49(37(8)85-51)90-53-26-47(75)59(38(9)86-53)92-52-21-18-45(73)36(7)84-52)93-58-35(6)23-34(5)57-42(58)16-17-43-32(3)15-19-48(89-55-29-67(12,71(81)82)61(40(11)88-55)70-66(80)83-14)33(4)24-44-46(74)25-41(30-72)28-69(44)63(77)56(65(79)95-69)62(76)68(43,57)13/h15-17,24-25,30-31,34-40,42-55,57-61,73-76H,18-23,26-29H2,1-14H3,(H,70,80)/b32-15-,33-24-,62-56-/t34-,35-,36-,37-,38-,39-,40+,42-,43-,44+,45+,46-,47+,48-,49+,50+,51-,52-,53+,54+,55-,57+,58-,59-,60-,61-,67-,68+,69-/m0/s1
> <INCHI_KEY>
QUPUBGZZLSELOQ-QAVUXZLNSA-N
> <FORMULA>
C69H100N2O24
> <MOLECULAR_WEIGHT>
1341.549
> <EXACT_MASS>
1340.666602108
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
195
> <JCHEM_AVERAGE_POLARIZABILITY>
144.25928303334308
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4S,6R)-6-{[(1S,5S,6R,7Z,9S,11Z,13S,16S,17S,18S,20S,21R,22S,23Z)-3-formyl-5,23-dihydroxy-17-{[(2S,4R,5S,6S)-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-9-yl]oxy}-3-[(methoxycarbonyl)amino]-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl
> <ALOGPS_LOGP>
4.18
> <JCHEM_LOGP>
7.524577927333336
> <ALOGPS_LOGS>
-5.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.14654713954404
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4228480511465667
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0790682363896247
> <JCHEM_POLAR_SURFACE_AREA>
341.42999999999995
> <JCHEM_REFRACTIVITY>
337.3850000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.82e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,6R)-6-{[(1S,5S,6R,7Z,9S,11Z,13S,16S,17S,18S,20S,21R,22S,23Z)-3-formyl-5,23-dihydroxy-17-{[(2S,4R,5S,6S)-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-9-yl]oxy}-3-[(methoxycarbonyl)amino]-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003284 (Arisostatin A)
RDKit 3D
195204 0 0 0 0 0 0 0 0999 V2000
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1 2 1 0
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30127 1 6
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36133 1 6
38134 1 6
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40138 1 0
41139 1 6
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62165 1 6
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87190 1 0
90191 1 0
90192 1 0
92193 1 0
92194 1 0
92195 1 0
M CHG 2 93 1 95 -1
M END
PDB for NP0003284 (Arisostatin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -15.766 5.559 1.720 0.00 0.00 C+0 HETATM 2 O UNK 0 -14.578 4.782 1.612 0.00 0.00 O+0 HETATM 3 C UNK 0 -14.017 4.498 0.392 0.00 0.00 C+0 HETATM 4 O UNK 0 -14.561 4.931 -0.646 0.00 0.00 O+0 HETATM 5 N UNK 0 -12.839 3.726 0.283 0.00 0.00 N+0 HETATM 6 C UNK 0 -12.241 3.423 -1.018 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.770 3.716 -1.077 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.317 4.674 0.009 0.00 0.00 C+0 HETATM 9 O UNK 0 -9.947 2.651 -1.271 0.00 0.00 O+0 HETATM 10 C UNK 0 -10.180 1.495 -0.605 0.00 0.00 C+0 HETATM 11 O UNK 0 -9.370 1.416 0.512 0.00 0.00 O+0 HETATM 12 C UNK 0 -8.489 0.330 0.491 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.060 0.889 0.301 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.539 0.376 -0.943 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.352 -0.082 -1.244 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.093 -0.528 -2.628 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.309 -0.112 -0.214 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.406 1.019 -0.653 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.135 0.983 -0.613 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.408 -0.179 -0.125 0.00 0.00 C+0 HETATM 21 C UNK 0 0.014 -0.264 -0.635 0.00 0.00 C+0 HETATM 22 O UNK 0 0.980 -0.358 0.151 0.00 0.00 O+0 HETATM 23 C UNK 0 1.949 -0.445 0.933 0.00 0.00 C+0 HETATM 24 C UNK 0 2.865 -1.656 0.685 0.00 0.00 C+0 HETATM 25 C UNK 0 4.086 -1.706 1.513 0.00 0.00 C+0 HETATM 26 O UNK 0 5.227 -1.171 0.941 0.00 0.00 O+0 HETATM 27 C UNK 0 6.249 -2.139 0.824 0.00 0.00 C+0 HETATM 28 C UNK 0 6.596 -2.234 -0.642 0.00 0.00 C+0 HETATM 29 C UNK 0 7.429 -1.023 -1.004 0.00 0.00 C+0 HETATM 30 C UNK 0 8.670 -1.025 -0.177 0.00 0.00 C+0 HETATM 31 O UNK 0 8.916 0.287 0.227 0.00 0.00 O+0 HETATM 32 C UNK 0 10.125 0.763 -0.218 0.00 0.00 C+0 HETATM 33 C UNK 0 10.967 1.230 0.928 0.00 0.00 C+0 HETATM 34 C UNK 0 11.562 2.583 0.538 0.00 0.00 C+0 HETATM 35 O UNK 0 12.496 3.020 1.464 0.00 0.00 O+0 HETATM 36 C UNK 0 12.162 2.384 -0.843 0.00 0.00 C+0 HETATM 37 O UNK 0 12.997 1.283 -0.776 0.00 0.00 O+0 HETATM 38 C UNK 0 14.341 1.609 -1.046 0.00 0.00 C+0 HETATM 39 C UNK 0 15.104 1.345 0.211 0.00 0.00 C+0 HETATM 40 C UNK 0 16.533 0.956 0.025 0.00 0.00 C+0 HETATM 41 C UNK 0 16.698 0.081 -1.191 0.00 0.00 C+0 HETATM 42 O UNK 0 15.941 -1.067 -0.986 0.00 0.00 O+0 HETATM 43 C UNK 0 16.081 0.816 -2.364 0.00 0.00 C+0 HETATM 44 C UNK 0 16.733 2.154 -2.554 0.00 0.00 C+0 HETATM 45 O UNK 0 14.728 0.890 -2.141 0.00 0.00 O+0 HETATM 46 C UNK 0 11.011 2.221 -1.798 0.00 0.00 C+0 HETATM 47 C UNK 0 10.674 3.598 -2.356 0.00 0.00 C+0 HETATM 48 O UNK 0 9.868 1.777 -1.139 0.00 0.00 O+0 HETATM 49 C UNK 0 8.542 -1.881 1.057 0.00 0.00 C+0 HETATM 50 C UNK 0 8.930 -3.311 0.849 0.00 0.00 C+0 HETATM 51 O UNK 0 7.285 -1.713 1.619 0.00 0.00 O+0 HETATM 52 C UNK 0 3.906 -1.090 2.877 0.00 0.00 C+0 HETATM 53 O UNK 0 4.392 0.235 2.795 0.00 0.00 O+0 HETATM 54 C UNK 0 5.435 0.695 3.588 0.00 0.00 C+0 HETATM 55 O UNK 0 5.978 -0.085 4.412 0.00 0.00 O+0 HETATM 56 C UNK 0 5.906 2.098 3.463 0.00 0.00 C+0 HETATM 57 C UNK 0 4.753 2.992 3.884 0.00 0.00 C+0 HETATM 58 C UNK 0 6.149 2.404 1.983 0.00 0.00 C+0 HETATM 59 C UNK 0 2.440 -1.046 3.155 0.00 0.00 C+0 HETATM 60 C UNK 0 1.821 -2.419 3.267 0.00 0.00 C+0 HETATM 61 O UNK 0 1.762 -0.250 2.304 0.00 0.00 O+0 HETATM 62 C UNK 0 0.036 -1.240 -1.860 0.00 0.00 C+0 HETATM 63 C UNK 0 1.378 -1.176 -2.529 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.302 -2.626 -1.400 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.294 -2.540 -0.199 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.676 -3.884 0.162 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.189 -1.436 -0.514 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.579 -1.406 -0.029 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.493 -1.681 1.480 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.275 -2.537 -0.692 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.727 -3.050 -1.915 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.352 -3.051 -0.181 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.935 -4.401 -0.551 0.00 0.00 C+0 HETATM 74 O UNK 0 -5.462 -5.255 -1.333 0.00 0.00 O+0 HETATM 75 O UNK 0 -7.136 -4.419 0.230 0.00 0.00 O+0 HETATM 76 C UNK 0 -7.526 -3.008 0.083 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.682 -2.878 -1.374 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.813 -3.879 -1.642 0.00 0.00 C+0 HETATM 79 C UNK 0 -8.942 -4.343 -3.013 0.00 0.00 C+0 HETATM 80 O UNK 0 -8.179 -3.958 -3.911 0.00 0.00 O+0 HETATM 81 C UNK 0 -9.628 -4.295 -0.695 0.00 0.00 C+0 HETATM 82 C UNK 0 -9.590 -3.880 0.742 0.00 0.00 C+0 HETATM 83 O UNK 0 -10.859 -3.561 1.208 0.00 0.00 O+0 HETATM 84 C UNK 0 -8.783 -2.589 0.679 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.775 -1.748 1.855 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.705 -0.417 1.713 0.00 0.00 C+0 HETATM 87 C UNK 0 -8.883 0.364 2.997 0.00 0.00 C+0 HETATM 88 C UNK 0 -6.250 -2.499 0.745 0.00 0.00 C+0 HETATM 89 O UNK 0 -6.515 -1.848 1.776 0.00 0.00 O+0 HETATM 90 C UNK 0 -11.611 1.177 -0.371 0.00 0.00 C+0 HETATM 91 C UNK 0 -12.440 1.955 -1.361 0.00 0.00 C+0 HETATM 92 C UNK 0 -13.909 1.575 -1.269 0.00 0.00 C+0 HETATM 93 N UNK 0 -12.016 1.790 -2.722 0.00 0.00 N+1 HETATM 94 O UNK 0 -11.147 0.996 -3.054 0.00 0.00 O+0 HETATM 95 O UNK 0 -12.623 2.555 -3.687 0.00 0.00 O-1 HETATM 96 H UNK 0 -16.397 5.223 2.578 0.00 0.00 H+0 HETATM 97 H UNK 0 -15.459 6.609 1.850 0.00 0.00 H+0 HETATM 98 H UNK 0 -16.407 5.439 0.817 0.00 0.00 H+0 HETATM 99 H UNK 0 -12.406 3.379 1.172 0.00 0.00 H+0 HETATM 100 H UNK 0 -12.850 3.971 -1.772 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.652 4.346 -2.022 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.415 5.240 -0.372 0.00 0.00 H+0 HETATM 103 H UNK 0 -10.011 4.195 0.933 0.00 0.00 H+0 HETATM 104 H UNK 0 -11.107 5.446 0.117 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.808 0.643 -1.264 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.722 -0.199 -0.444 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.570 0.765 1.235 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.143 2.017 0.156 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.306 0.380 -1.769 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.672 -1.463 -2.892 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.558 0.219 -3.369 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.053 -0.558 -2.943 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.652 0.262 0.776 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.942 1.918 -1.015 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.555 1.855 -0.956 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.446 -0.140 0.985 0.00 0.00 H+0 HETATM 117 H UNK 0 0.157 0.699 -1.240 0.00 0.00 H+0 HETATM 118 H UNK 0 2.676 0.422 0.720 0.00 0.00 H+0 HETATM 119 H UNK 0 3.197 -1.506 -0.388 0.00 0.00 H+0 HETATM 120 H UNK 0 2.290 -2.598 0.668 0.00 0.00 H+0 HETATM 121 H UNK 0 4.309 -2.796 1.718 0.00 0.00 H+0 HETATM 122 H UNK 0 5.887 -3.107 1.231 0.00 0.00 H+0 HETATM 123 H UNK 0 7.096 -3.183 -0.926 0.00 0.00 H+0 HETATM 124 H UNK 0 5.676 -2.172 -1.274 0.00 0.00 H+0 HETATM 125 H UNK 0 7.633 -1.004 -2.097 0.00 0.00 H+0 HETATM 126 H UNK 0 6.798 -0.126 -0.739 0.00 0.00 H+0 HETATM 127 H UNK 0 9.496 -1.435 -0.788 0.00 0.00 H+0 HETATM 128 H UNK 0 10.605 -0.068 -0.807 0.00 0.00 H+0 HETATM 129 H UNK 0 10.455 1.240 1.895 0.00 0.00 H+0 HETATM 130 H UNK 0 11.812 0.487 1.034 0.00 0.00 H+0 HETATM 131 H UNK 0 10.683 3.272 0.488 0.00 0.00 H+0 HETATM 132 H UNK 0 12.325 4.009 1.573 0.00 0.00 H+0 HETATM 133 H UNK 0 12.717 3.319 -1.089 0.00 0.00 H+0 HETATM 134 H UNK 0 14.329 2.718 -1.259 0.00 0.00 H+0 HETATM 135 H UNK 0 15.116 2.307 0.802 0.00 0.00 H+0 HETATM 136 H UNK 0 14.557 0.628 0.894 0.00 0.00 H+0 HETATM 137 H UNK 0 17.223 1.833 -0.001 0.00 0.00 H+0 HETATM 138 H UNK 0 16.806 0.316 0.915 0.00 0.00 H+0 HETATM 139 H UNK 0 17.766 -0.163 -1.373 0.00 0.00 H+0 HETATM 140 H UNK 0 15.422 -1.320 -1.791 0.00 0.00 H+0 HETATM 141 H UNK 0 16.238 0.243 -3.314 0.00 0.00 H+0 HETATM 142 H UNK 0 17.042 2.320 -3.624 0.00 0.00 H+0 HETATM 143 H UNK 0 17.682 2.147 -1.979 0.00 0.00 H+0 HETATM 144 H UNK 0 16.149 3.002 -2.160 0.00 0.00 H+0 HETATM 145 H UNK 0 11.209 1.561 -2.644 0.00 0.00 H+0 HETATM 146 H UNK 0 11.319 3.824 -3.216 0.00 0.00 H+0 HETATM 147 H UNK 0 9.624 3.602 -2.739 0.00 0.00 H+0 HETATM 148 H UNK 0 10.714 4.361 -1.548 0.00 0.00 H+0 HETATM 149 H UNK 0 9.264 -1.471 1.826 0.00 0.00 H+0 HETATM 150 H UNK 0 8.116 -4.035 1.068 0.00 0.00 H+0 HETATM 151 H UNK 0 9.772 -3.640 1.528 0.00 0.00 H+0 HETATM 152 H UNK 0 9.348 -3.418 -0.172 0.00 0.00 H+0 HETATM 153 H UNK 0 4.475 -1.619 3.658 0.00 0.00 H+0 HETATM 154 H UNK 0 6.809 2.312 4.032 0.00 0.00 H+0 HETATM 155 H UNK 0 4.348 2.673 4.865 0.00 0.00 H+0 HETATM 156 H UNK 0 5.065 4.050 3.954 0.00 0.00 H+0 HETATM 157 H UNK 0 3.975 2.919 3.106 0.00 0.00 H+0 HETATM 158 H UNK 0 6.459 3.440 1.835 0.00 0.00 H+0 HETATM 159 H UNK 0 5.160 2.181 1.491 0.00 0.00 H+0 HETATM 160 H UNK 0 6.868 1.694 1.546 0.00 0.00 H+0 HETATM 161 H UNK 0 2.328 -0.573 4.178 0.00 0.00 H+0 HETATM 162 H UNK 0 1.486 -2.656 4.300 0.00 0.00 H+0 HETATM 163 H UNK 0 2.551 -3.212 2.999 0.00 0.00 H+0 HETATM 164 H UNK 0 0.916 -2.441 2.627 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.693 -0.924 -2.621 0.00 0.00 H+0 HETATM 166 H UNK 0 1.917 -2.140 -2.311 0.00 0.00 H+0 HETATM 167 H UNK 0 2.028 -0.368 -2.149 0.00 0.00 H+0 HETATM 168 H UNK 0 1.313 -1.148 -3.638 0.00 0.00 H+0 HETATM 169 H UNK 0 0.604 -3.162 -1.087 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.790 -3.180 -2.201 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.559 -2.199 0.614 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.288 -4.649 -0.578 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.187 -4.273 1.124 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.730 -4.159 0.297 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.275 -1.356 -1.644 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.989 -0.897 2.080 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.956 -2.650 1.751 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.422 -1.643 1.840 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.314 -3.571 -2.545 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.819 -3.328 -1.927 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.968 -1.918 -1.792 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.736 -5.049 -3.250 0.00 0.00 H+0 HETATM 183 H UNK 0 -10.399 -5.001 -0.969 0.00 0.00 H+0 HETATM 184 H UNK 0 -9.042 -4.601 1.377 0.00 0.00 H+0 HETATM 185 H UNK 0 -10.880 -2.701 1.690 0.00 0.00 H+0 HETATM 186 H UNK 0 -9.450 -2.021 -0.080 0.00 0.00 H+0 HETATM 187 H UNK 0 -8.823 -2.196 2.840 0.00 0.00 H+0 HETATM 188 H UNK 0 -9.676 -0.098 3.626 0.00 0.00 H+0 HETATM 189 H UNK 0 -7.925 0.487 3.528 0.00 0.00 H+0 HETATM 190 H UNK 0 -9.255 1.394 2.762 0.00 0.00 H+0 HETATM 191 H UNK 0 -11.978 1.466 0.640 0.00 0.00 H+0 HETATM 192 H UNK 0 -11.859 0.090 -0.576 0.00 0.00 H+0 HETATM 193 H UNK 0 -14.501 2.378 -1.697 0.00 0.00 H+0 HETATM 194 H UNK 0 -14.018 0.681 -1.950 0.00 0.00 H+0 HETATM 195 H UNK 0 -14.191 1.238 -0.265 0.00 0.00 H+0 CONECT 1 2 96 97 98 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 99 CONECT 6 5 7 91 100 CONECT 7 6 8 9 101 CONECT 8 7 102 103 104 CONECT 9 7 10 CONECT 10 9 11 90 105 CONECT 11 10 12 CONECT 12 11 13 86 106 CONECT 13 12 14 107 108 CONECT 14 13 15 109 CONECT 15 14 16 17 CONECT 16 15 110 111 112 CONECT 17 15 18 68 113 CONECT 18 17 19 114 CONECT 19 18 20 115 CONECT 20 19 21 67 116 CONECT 21 20 22 62 117 CONECT 22 21 23 CONECT 23 22 24 61 118 CONECT 24 23 25 119 120 CONECT 25 24 26 52 121 CONECT 26 25 27 CONECT 27 26 28 51 122 CONECT 28 27 29 123 124 CONECT 29 28 30 125 126 CONECT 30 29 31 49 127 CONECT 31 30 32 CONECT 32 31 33 48 128 CONECT 33 32 34 129 130 CONECT 34 33 35 36 131 CONECT 35 34 132 CONECT 36 34 37 46 133 CONECT 37 36 38 CONECT 38 37 39 45 134 CONECT 39 38 40 135 136 CONECT 40 39 41 137 138 CONECT 41 40 42 43 139 CONECT 42 41 140 CONECT 43 41 44 45 141 CONECT 44 43 142 143 144 CONECT 45 43 38 CONECT 46 36 47 48 145 CONECT 47 46 146 147 148 CONECT 48 46 32 CONECT 49 30 50 51 149 CONECT 50 49 150 151 152 CONECT 51 49 27 CONECT 52 25 53 59 153 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 58 154 CONECT 57 56 155 156 157 CONECT 58 56 158 159 160 CONECT 59 52 60 61 161 CONECT 60 59 162 163 164 CONECT 61 59 23 CONECT 62 21 63 64 165 CONECT 63 62 166 167 168 CONECT 64 62 65 169 170 CONECT 65 64 66 67 171 CONECT 66 65 172 173 174 CONECT 67 65 68 20 175 CONECT 68 67 69 70 17 CONECT 69 68 176 177 178 CONECT 70 68 71 72 CONECT 71 70 179 CONECT 72 70 73 88 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 77 88 84 CONECT 77 76 78 180 181 CONECT 78 77 79 81 CONECT 79 78 80 182 CONECT 80 79 CONECT 81 78 82 183 CONECT 82 81 83 84 184 CONECT 83 82 185 CONECT 84 82 85 76 186 CONECT 85 84 86 187 CONECT 86 85 87 12 CONECT 87 86 188 189 190 CONECT 88 76 89 72 CONECT 89 88 CONECT 90 10 91 191 192 CONECT 91 90 92 93 6 CONECT 92 91 193 194 195 CONECT 93 91 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 1 CONECT 97 1 CONECT 98 1 CONECT 99 5 CONECT 100 6 CONECT 101 7 CONECT 102 8 CONECT 103 8 CONECT 104 8 CONECT 105 10 CONECT 106 12 CONECT 107 13 CONECT 108 13 CONECT 109 14 CONECT 110 16 CONECT 111 16 CONECT 112 16 CONECT 113 17 CONECT 114 18 CONECT 115 19 CONECT 116 20 CONECT 117 21 CONECT 118 23 CONECT 119 24 CONECT 120 24 CONECT 121 25 CONECT 122 27 CONECT 123 28 CONECT 124 28 CONECT 125 29 CONECT 126 29 CONECT 127 30 CONECT 128 32 CONECT 129 33 CONECT 130 33 CONECT 131 34 CONECT 132 35 CONECT 133 36 CONECT 134 38 CONECT 135 39 CONECT 136 39 CONECT 137 40 CONECT 138 40 CONECT 139 41 CONECT 140 42 CONECT 141 43 CONECT 142 44 CONECT 143 44 CONECT 144 44 CONECT 145 46 CONECT 146 47 CONECT 147 47 CONECT 148 47 CONECT 149 49 CONECT 150 50 CONECT 151 50 CONECT 152 50 CONECT 153 52 CONECT 154 56 CONECT 155 57 CONECT 156 57 CONECT 157 57 CONECT 158 58 CONECT 159 58 CONECT 160 58 CONECT 161 59 CONECT 162 60 CONECT 163 60 CONECT 164 60 CONECT 165 62 CONECT 166 63 CONECT 167 63 CONECT 168 63 CONECT 169 64 CONECT 170 64 CONECT 171 65 CONECT 172 66 CONECT 173 66 CONECT 174 66 CONECT 175 67 CONECT 176 69 CONECT 177 69 CONECT 178 69 CONECT 179 71 CONECT 180 77 CONECT 181 77 CONECT 182 79 CONECT 183 81 CONECT 184 82 CONECT 185 83 CONECT 186 84 CONECT 187 85 CONECT 188 87 CONECT 189 87 CONECT 190 87 CONECT 191 90 CONECT 192 90 CONECT 193 92 CONECT 194 92 CONECT 195 92 MASTER 0 0 0 0 0 0 0 0 195 0 408 0 END SMILES for NP0003284 (Arisostatin A)[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])C(C([H])=O)=C([H])[C@]([H])(O[H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)OC([H])([H])[H])[C@]([N+]([O-])=O)(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C7([H])[H])[C@]([H])(O[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H] INCHI for NP0003284 (Arisostatin A)InChI=1S/C69H100N2O24/c1-31(2)64(78)94-60-39(10)87-54(27-50(60)91-51-22-20-49(37(8)85-51)90-53-26-47(75)59(38(9)86-53)92-52-21-18-45(73)36(7)84-52)93-58-35(6)23-34(5)57-42(58)16-17-43-32(3)15-19-48(89-55-29-67(12,71(81)82)61(40(11)88-55)70-66(80)83-14)33(4)24-44-46(74)25-41(30-72)28-69(44)63(77)56(65(79)95-69)62(76)68(43,57)13/h15-17,24-25,30-31,34-40,42-55,57-61,73-76H,18-23,26-29H2,1-14H3,(H,70,80)/b32-15-,33-24-,62-56-/t34-,35-,36-,37-,38-,39-,40+,42-,43-,44+,45+,46-,47+,48-,49+,50+,51-,52-,53+,54+,55-,57+,58-,59-,60-,61-,67-,68+,69-/m0/s1 3D Structure for NP0003284 (Arisostatin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2R,3R,4S,6R)-6-{[(1S,5S,6R,7Z,9S,11Z,13S,16S,17S,18S,20S,21R,22S,23Z)-3-formyl-5,23-dihydroxy-17-{[(2S,4R,5S,6S)-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-9-yl]oxy}-3-[(methoxycarbonyl)amino]-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3R,4S,6R)-6-{[(1S,5S,6R,7Z,9S,11Z,13S,16S,17S,18S,20S,21R,22S,23Z)-3-formyl-5,23-dihydroxy-17-{[(2S,4R,5S,6S)-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-9-yl]oxy}-3-[(methoxycarbonyl)amino]-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(=O)N[C@H]1[C@@H](C)O[C@H](C[C@]1(C)[N+]([O-])=O)O[C@H]1C\C=C(C)/[C@@H]2C=C[C@@H]3[C@@H](O[C@@H]4C[C@@H](O[C@H]5CC[C@@H](O[C@@H]6C[C@@H](O)[C@@H](O[C@H]7CC[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)[C@@H](OC(=O)C(C)C)[C@H](C)O4)[C@@H](C)C[C@H](C)[C@H]3[C@]2(C)\C(O)=C2\C(=O)O[C@]3(CC(C=O)=C[C@H](O)[C@H]3\C=C1\C)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H100N2O24/c1-31(2)64(78)94-60-39(10)87-54(27-50(60)91-51-22-20-49(37(8)85-51)90-53-26-47(75)59(38(9)86-53)92-52-21-18-45(73)36(7)84-52)93-58-35(6)23-34(5)57-42(58)16-17-43-32(3)15-19-48(89-55-29-67(12,71(81)82)61(40(11)88-55)70-66(80)83-14)33(4)24-44-46(74)25-41(30-72)28-69(44)63(77)56(65(79)95-69)62(76)68(43,57)13/h15-17,24-25,30-31,34-40,42-55,57-61,73-76H,18-23,26-29H2,1-14H3,(H,70,80)/b32-15-,33-24-,62-56-/t34-,35-,36-,37-,38-,39-,40+,42-,43-,44+,45+,46-,47+,48-,49+,50+,51-,52-,53+,54+,55-,57+,58-,59-,60-,61-,67-,68+,69-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QUPUBGZZLSELOQ-QAVUXZLNSA-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 | NPA004383 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
