Showing NP-Card for parisyunnanoside I (NP0036820)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:53:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:08:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036820 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | parisyunnanoside I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CHEMBL2071186 belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. parisyunnanoside I is found in Paris polyphylla. parisyunnanoside I was first documented in 2012 (Kang, L. -P., et al.). Based on a literature review very few articles have been published on CHEMBL2071186. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0036820 (parisyunnanoside I)
Mrv1652306202121533D
173183 0 0 0 0 999 V2000
-4.0018 0.9132 6.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 0.3627 6.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7889 0.9597 5.7627 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4731 0.7670 4.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -0.6015 4.0806 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1952 -0.9039 4.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 -0.1987 3.5215 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3357 -0.8777 3.1814 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5169 -0.4378 1.7298 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6622 -1.0078 0.8884 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0082 -0.7264 1.5638 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1685 -0.9855 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 -1.1268 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3476 -1.4344 -1.4485 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5460 -0.4365 -2.5789 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6941 -0.7918 -3.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3269 -0.3864 -3.4877 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0263 -0.0343 -2.7325 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8746 -0.0712 -3.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 0.6374 -4.8468 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4284 1.9813 -4.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4136 2.9902 -4.7416 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9365 4.2218 -3.9930 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2144 4.5904 -4.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 2.5226 -4.2106 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1226 3.6051 -4.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 1.3371 -5.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7266 0.4732 -4.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6819 0.7149 -4.3447 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0251 2.0189 -3.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 2.0463 -2.5510 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8584 1.2327 -2.4280 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9716 2.0318 -2.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8314 -0.0312 -3.2958 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4871 -1.1144 -2.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 -0.4363 -3.6046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3948 -1.6472 -4.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 0.5101 -5.6713 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8436 1.0029 -7.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 0.1189 -7.9006 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9600 0.2325 -7.7216 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4954 1.5089 -8.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9948 1.4714 -7.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 1.8434 -9.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6518 3.1544 -9.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 1.7600 -9.8136 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4455 1.9183 -11.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1282 0.4162 -9.3559 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5897 -0.6160 -10.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7782 -0.9840 -1.4779 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3832 -2.4018 -1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6339 -0.3784 -0.5461 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2083 -0.3968 -1.1642 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0863 0.0515 -0.2151 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -0.7044 1.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8432 -2.2059 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 -0.0956 2.2082 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1154 -0.7895 2.5567 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2868 -0.2599 1.7473 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3887 -1.1528 1.9144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3946 -0.9465 0.9065 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8519 0.3974 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8710 0.6305 -0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2362 2.1185 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1599 2.9092 -0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1014 -0.2643 0.1344 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7841 0.1064 1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6775 -1.7316 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8000 -2.5329 0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 -1.9059 1.2411 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1181 -3.2802 1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 -1.5992 4.7975 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.3308 -3.8889 4.3063 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.5203 -3.7726 6.0955 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3205 -4.5372 6.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 0.4686 7.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7586 1.8095 7.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 2.0394 5.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 0.5183 6.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 0.8052 3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1385 -0.5141 3.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -1.9647 3.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6766 0.6541 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5529 -2.0954 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0656 0.3138 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1046 -1.3619 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1320 -1.0737 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2384 -1.4230 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3016 -2.4560 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7352 0.5613 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5428 -1.6711 -3.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2084 -1.3314 -4.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5378 0.3562 -4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1203 0.9946 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7868 0.1433 -5.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3364 3.2662 -5.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0769 4.0052 -2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2668 5.0799 -4.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7333 3.7630 -4.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 2.2259 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2333 3.2269 -4.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9462 0.6642 -5.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3330 2.4637 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2801 -0.9209 -7.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0654 2.2788 -7.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4684 2.4341 -8.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1825 1.2181 -6.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4832 0.6971 -8.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7194 1.1390 -10.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4048 3.7777 -9.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 2.5854 -9.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0381 2.6420 -11.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 0.4352 -9.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5031 -2.3875 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8765 0.6881 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 0.2744 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 -1.3909 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 1.1317 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8575 -2.7939 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 0.9696 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 -1.8682 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2517 -3.2863 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6847 -2.8642 4.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9925 -1.9124 3.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4376 -2.6439 5.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6250 -1.0938 5.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7260 -3.9335 3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0080 -4.0662 3.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2716 -5.4607 5.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8782 -3.4617 7.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6830 -3.9030 6.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0036820 (parisyunnanoside I)
RDKit 3D
173183 0 0 0 0 0 0 0 0999 V2000
-4.0018 0.9132 6.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 0.3627 6.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7889 0.9597 5.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 0.7670 4.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -0.6015 4.0806 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1952 -0.9039 4.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 -0.1987 3.5215 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3357 -0.8777 3.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 -0.4378 1.7298 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6622 -1.0078 0.8884 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0082 -0.7264 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1685 -0.9855 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 -1.1268 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3476 -1.4344 -1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5460 -0.4365 -2.5789 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6941 -0.7918 -3.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3269 -0.3864 -3.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0263 -0.0343 -2.7325 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8746 -0.0712 -3.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 0.6374 -4.8468 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4284 1.9813 -4.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4136 2.9902 -4.7416 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9365 4.2218 -3.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2144 4.5904 -4.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 2.5226 -4.2106 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1226 3.6051 -4.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 1.3371 -5.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7266 0.4732 -4.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6819 0.7149 -4.3447 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.5638 2.0463 -2.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9948 1.4714 -7.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 1.8434 -9.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8432 -2.2059 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8765 0.6881 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 0.2744 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 -1.3909 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 1.1317 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0327 0.9696 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
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80 78 1 0
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77 76 1 0
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38 27 1 0
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50 18 1 0
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21 20 1 0
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10 9 1 0
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55 9 1 0
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23 24 1 0
2 1 2 3
74 75 1 0
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15 16 1 0
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41 42 1 0
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40 39 1 0
58146 1 1
52137 1 1
29 36 1 0
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34 35 1 0
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69157 1 0
70158 1 1
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64151 1 0
64152 1 0
65153 1 0
M END
3D SDF for NP0036820 (parisyunnanoside I)
Mrv1652306202121533D
173183 0 0 0 0 999 V2000
-4.0018 0.9132 6.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 0.3627 6.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7889 0.9597 5.7627 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4731 0.7670 4.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -0.6015 4.0806 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1952 -0.9039 4.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 -0.1987 3.5215 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3357 -0.8777 3.1814 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5169 -0.4378 1.7298 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6622 -1.0078 0.8884 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0082 -0.7264 1.5638 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1685 -0.9855 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 -1.1268 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3476 -1.4344 -1.4485 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5460 -0.4365 -2.5789 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6941 -0.7918 -3.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3269 -0.3864 -3.4877 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0263 -0.0343 -2.7325 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8746 -0.0712 -3.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 0.6374 -4.8468 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4284 1.9813 -4.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4136 2.9902 -4.7416 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9365 4.2218 -3.9930 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2144 4.5904 -4.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 2.5226 -4.2106 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1226 3.6051 -4.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 1.3371 -5.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7266 0.4732 -4.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6819 0.7149 -4.3447 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.8314 -0.0312 -3.2958 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.6905 0.5101 -5.6713 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8436 1.0029 -7.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 0.1189 -7.9006 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9600 0.2325 -7.7216 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4954 1.5089 -8.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9948 1.4714 -7.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 1.8434 -9.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6518 3.1544 -9.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 1.7600 -9.8136 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4455 1.9183 -11.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1282 0.4162 -9.3559 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5897 -0.6160 -10.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7782 -0.9840 -1.4779 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3832 -2.4018 -1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6339 -0.3784 -0.5461 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2083 -0.3968 -1.1642 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0863 0.0515 -0.2151 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -0.7044 1.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8432 -2.2059 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 -0.0956 2.2082 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.2868 -0.2599 1.7473 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3887 -1.1528 1.9144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3946 -0.9465 0.9065 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8519 0.3974 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8710 0.6305 -0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2362 2.1185 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1599 2.9092 -0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1014 -0.2643 0.1344 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7841 0.1064 1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6775 -1.7316 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8000 -2.5329 0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 -1.9059 1.2411 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1181 -3.2802 1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 -1.5992 4.7975 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4854 -2.1664 5.9633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4419 -0.8852 5.2258 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2489 -1.7658 6.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1731 -2.5359 5.2467 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2956 -1.7233 4.9155 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5264 -2.4098 4.6751 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4643 -2.1694 5.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3308 -3.8889 4.3063 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5662 -4.5568 4.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5690 -4.6512 5.4005 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5059 -5.1547 6.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5203 -3.7726 6.0955 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3205 -4.5372 6.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 0.4686 7.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7586 1.8095 7.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 2.0394 5.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 0.5183 6.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 0.8052 3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1385 -0.5141 3.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -1.9647 3.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6766 0.6541 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5529 -2.0954 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0656 0.3138 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1046 -1.3619 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1320 -1.0737 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2384 -1.4230 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3016 -2.4560 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7352 0.5613 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5428 -1.6711 -3.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2084 -1.3314 -4.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5378 0.3562 -4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1203 0.9946 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7868 0.1433 -5.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3364 3.2662 -5.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0769 4.0052 -2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2668 5.0799 -4.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7333 3.7630 -4.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 2.2259 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2333 3.2269 -4.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9180 1.7249 -5.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9462 0.6642 -5.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7983 1.6733 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7483 3.0957 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 0.9814 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3330 2.4637 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3944 0.1139 -4.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3152 -1.8976 -3.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8750 -0.6890 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4568 -1.8476 -4.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 -0.5419 -5.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 -0.9209 -7.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0654 2.2788 -7.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4684 2.4341 -8.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1825 1.2181 -6.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4832 0.6971 -8.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7194 1.1390 -10.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4048 3.7777 -9.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 2.5854 -9.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0381 2.6420 -11.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 0.4352 -9.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 -0.2365 -11.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5031 -2.3875 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 -3.0735 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1801 -2.8728 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8765 0.6881 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 0.2744 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 -1.3909 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 1.1317 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1158 -0.0981 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 -2.3393 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5680 -2.6738 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8575 -2.7939 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 0.9696 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 -1.8682 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0068 -0.2266 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 0.7479 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9499 -1.2097 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4346 0.4030 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4024 2.4411 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1257 2.3326 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 3.8203 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8253 -0.1396 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4064 -0.6283 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3675 -2.1016 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4336 -3.4380 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9104 -1.7101 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2517 -3.2863 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3590 -2.4636 4.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5271 -2.0164 5.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9953 -0.5589 4.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6847 -2.8642 4.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9925 -1.9124 3.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4376 -2.6439 5.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0412 -2.5319 6.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6250 -1.0938 5.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7260 -3.9335 3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0080 -4.0662 3.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1045 -5.5411 4.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2716 -5.4607 5.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8782 -3.4617 7.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6830 -3.9030 6.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
76 75 1 0 0 0 0
84 82 1 0 0 0 0
82 80 1 0 0 0 0
5 72 1 0 0 0 0
72 74 1 0 0 0 0
74 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 4 1 6 0 0 0
80 78 1 0 0 0 0
78 77 1 0 0 0 0
77 76 1 0 0 0 0
80 81 1 0 0 0 0
58 57 1 0 0 0 0
57 7 1 0 0 0 0
7 6 1 0 0 0 0
5 58 1 0 0 0 0
17 15 1 0 0 0 0
82 83 1 0 0 0 0
84 85 1 0 0 0 0
20 38 1 0 0 0 0
38 27 1 0 0 0 0
17 18 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
50 18 1 0 0 0 0
50 13 1 0 0 0 0
27 25 1 0 0 0 0
25 22 1 0 0 0 0
22 21 1 0 0 0 0
21 20 1 0 0 0 0
50 52 1 0 0 0 0
13 12 2 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
52 10 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
38 39 1 0 0 0 0
52 53 1 0 0 0 0
10 9 1 0 0 0 0
55 54 1 0 0 0 0
54 53 1 0 0 0 0
55 9 1 0 0 0 0
22 23 1 0 0 0 0
78 79 1 0 0 0 0
8 7 1 0 0 0 0
57 55 1 0 0 0 0
9 8 1 0 0 0 0
23 24 1 0 0 0 0
2 1 2 3 0 0 0
74 75 1 0 0 0 0
76 84 1 0 0 0 0
72 73 1 0 0 0 0
44 46 1 0 0 0 0
58 59 1 0 0 0 0
46 48 1 0 0 0 0
59 60 1 0 0 0 0
48 40 1 0 0 0 0
15 16 1 0 0 0 0
18 19 1 0 0 0 0
40 41 1 0 0 0 0
50 51 1 6 0 0 0
41 42 1 0 0 0 0
10 94 1 6 0 0 0
42 44 1 0 0 0 0
55 56 1 6 0 0 0
40 39 1 0 0 0 0
58146 1 1 0 0 0
52137 1 1 0 0 0
29 36 1 0 0 0 0
9 93 1 1 0 0 0
36 34 1 0 0 0 0
57145 1 6 0 0 0
34 32 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
61 70 1 0 0 0 0
70 68 1 0 0 0 0
68 66 1 0 0 0 0
66 63 1 0 0 0 0
63 62 1 0 0 0 0
62 61 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
63 64 1 0 0 0 0
46 47 1 0 0 0 0
64 65 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 0 0 0 0
48 49 1 0 0 0 0
20 19 1 0 0 0 0
29 28 1 0 0 0 0
5 6 1 0 0 0 0
61 60 1 0 0 0 0
76163 1 6 0 0 0
80168 1 6 0 0 0
81169 1 0 0 0 0
82170 1 6 0 0 0
83171 1 0 0 0 0
84172 1 1 0 0 0
85173 1 0 0 0 0
78164 1 6 0 0 0
79165 1 0 0 0 0
79166 1 0 0 0 0
79167 1 0 0 0 0
49133 1 0 0 0 0
45129 1 0 0 0 0
44128 1 6 0 0 0
40123 1 1 0 0 0
43125 1 0 0 0 0
43126 1 0 0 0 0
43127 1 0 0 0 0
42124 1 1 0 0 0
48132 1 1 0 0 0
46130 1 1 0 0 0
47131 1 0 0 0 0
20105 1 6 0 0 0
25110 1 1 0 0 0
26111 1 0 0 0 0
27112 1 6 0 0 0
38122 1 6 0 0 0
22106 1 6 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
24109 1 0 0 0 0
29113 1 6 0 0 0
32116 1 1 0 0 0
33117 1 0 0 0 0
34118 1 6 0 0 0
35119 1 0 0 0 0
36120 1 1 0 0 0
37121 1 0 0 0 0
31114 1 0 0 0 0
31115 1 0 0 0 0
72160 1 6 0 0 0
74162 1 6 0 0 0
3 88 1 0 0 0 0
3 89 1 0 0 0 0
7 90 1 1 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
15100 1 1 0 0 0
14 98 1 0 0 0 0
14 99 1 0 0 0 0
18104 1 1 0 0 0
12 97 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
54140 1 0 0 0 0
54141 1 0 0 0 0
53138 1 0 0 0 0
53139 1 0 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
73161 1 0 0 0 0
59147 1 0 0 0 0
59148 1 0 0 0 0
16101 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
51136 1 0 0 0 0
56142 1 0 0 0 0
56143 1 0 0 0 0
56144 1 0 0 0 0
71159 1 0 0 0 0
61149 1 6 0 0 0
66154 1 6 0 0 0
67155 1 0 0 0 0
68156 1 6 0 0 0
69157 1 0 0 0 0
70158 1 1 0 0 0
63150 1 6 0 0 0
64151 1 0 0 0 0
64152 1 0 0 0 0
65153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0036820
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])[C@@]3([H])[C@@]([H])(O[C@@]22OC([H])([H])C(=C([H])[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]2([H])O[H])C([H])([H])[C@@]2([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H88O29/c1-18-15-76-56(48(73)45(18)82-51-43(71)38(66)33(61)19(2)77-51)26(16-74-49-42(70)40(68)36(64)29(13-57)79-49)32-28(85-56)12-25-23-7-6-21-10-22(59)11-31(55(21,5)24(23)8-9-54(25,32)4)81-53-47(84-52-44(72)39(67)34(62)20(3)78-52)46(37(65)30(14-58)80-53)83-50-41(69)35(63)27(60)17-75-50/h6,19-20,22-53,57-73H,1,7-17H2,2-5H3/t19-,20+,22-,23-,24+,25+,26+,27-,28+,29-,30-,31-,32+,33+,34+,35+,36+,37-,38+,39-,40+,41-,42-,43-,44-,45+,46+,47-,48+,49-,50+,51+,52+,53+,54+,55+,56+/m1/s1
> <INCHI_KEY>
RNCPZTRPDCHSIK-XEFAZPDXSA-N
> <FORMULA>
C56H88O29
> <MOLECULAR_WEIGHT>
1225.291
> <EXACT_MASS>
1224.541126814
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
125.25892793474584
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-2-[(1'S,2S,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-9',13'-dimethyl-5-methylidene-7'-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-3,16'-dioloxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.40
> <JCHEM_LOGP>
-5.71681280666667
> <ALOGPS_LOGS>
-1.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.983218297382058
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.587213755778192
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067038731063
> <JCHEM_POLAR_SURFACE_AREA>
454.67000000000013
> <JCHEM_REFRACTIVITY>
278.48140000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.16e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-2-[(1'S,2S,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-9',13'-dimethyl-5-methylidene-7'-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-3,16'-dioloxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0036820 (parisyunnanoside I)
RDKit 3D
173183 0 0 0 0 0 0 0 0999 V2000
-4.0018 0.9132 6.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 0.3627 6.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7889 0.9597 5.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 0.7670 4.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -0.6015 4.0806 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1952 -0.9039 4.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 -0.1987 3.5215 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3357 -0.8777 3.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 -0.4378 1.7298 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6622 -1.0078 0.8884 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0082 -0.7264 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1685 -0.9855 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 -1.1268 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3476 -1.4344 -1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5460 -0.4365 -2.5789 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6941 -0.7918 -3.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3269 -0.3864 -3.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0263 -0.0343 -2.7325 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8746 -0.0712 -3.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 0.6374 -4.8468 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4284 1.9813 -4.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4136 2.9902 -4.7416 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9365 4.2218 -3.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2144 4.5904 -4.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 2.5226 -4.2106 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1226 3.6051 -4.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 1.3371 -5.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7266 0.4732 -4.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6819 0.7149 -4.3447 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0251 2.0189 -3.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 2.0463 -2.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8584 1.2327 -2.4280 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9716 2.0318 -2.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8314 -0.0312 -3.2958 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4871 -1.1144 -2.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 -0.4363 -3.6046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3948 -1.6472 -4.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 0.5101 -5.6713 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8436 1.0029 -7.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 0.1189 -7.9006 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9600 0.2325 -7.7216 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4954 1.5089 -8.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9948 1.4714 -7.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 1.8434 -9.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6518 3.1544 -9.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 1.7600 -9.8136 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4455 1.9183 -11.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1282 0.4162 -9.3559 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5897 -0.6160 -10.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7782 -0.9840 -1.4779 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3832 -2.4018 -1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6339 -0.3784 -0.5461 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2083 -0.3968 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 0.0515 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.7044 1.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8432 -2.2059 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 -0.0956 2.2082 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1154 -0.7895 2.5567 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2868 -0.2599 1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3887 -1.1528 1.9144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3946 -0.9465 0.9065 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8519 0.3974 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8710 0.6305 -0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2362 2.1185 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1599 2.9092 -0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1014 -0.2643 0.1344 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7841 0.1064 1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6775 -1.7316 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8000 -2.5329 0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 -1.9059 1.2411 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1181 -3.2802 1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 -1.5992 4.7975 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4854 -2.1664 5.9633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4419 -0.8852 5.2258 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2489 -1.7658 6.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1731 -2.5359 5.2467 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2956 -1.7233 4.9155 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5264 -2.4098 4.6751 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4643 -2.1694 5.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3308 -3.8889 4.3063 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5662 -4.5568 4.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5690 -4.6512 5.4005 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0036820 (parisyunnanoside I)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -4.002 0.913 6.904 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.138 0.363 6.032 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.789 0.960 5.763 0.00 0.00 C+0 HETATM 4 O UNK 0 -1.473 0.767 4.386 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.183 -0.602 4.081 0.00 0.00 C+0 HETATM 6 O UNK 0 0.195 -0.904 4.460 0.00 0.00 O+0 HETATM 7 C UNK 0 1.008 -0.199 3.522 0.00 0.00 C+0 HETATM 8 C UNK 0 2.336 -0.878 3.181 0.00 0.00 C+0 HETATM 9 C UNK 0 2.517 -0.438 1.730 0.00 0.00 C+0 HETATM 10 C UNK 0 3.662 -1.008 0.888 0.00 0.00 C+0 HETATM 11 C UNK 0 5.008 -0.726 1.564 0.00 0.00 C+0 HETATM 12 C UNK 0 6.168 -0.986 0.664 0.00 0.00 C+0 HETATM 13 C UNK 0 6.090 -1.127 -0.671 0.00 0.00 C+0 HETATM 14 C UNK 0 7.348 -1.434 -1.448 0.00 0.00 C+0 HETATM 15 C UNK 0 7.546 -0.437 -2.579 0.00 0.00 C+0 HETATM 16 O UNK 0 8.694 -0.792 -3.348 0.00 0.00 O+0 HETATM 17 C UNK 0 6.327 -0.386 -3.488 0.00 0.00 C+0 HETATM 18 C UNK 0 5.026 -0.034 -2.732 0.00 0.00 C+0 HETATM 19 O UNK 0 3.875 -0.071 -3.607 0.00 0.00 O+0 HETATM 20 C UNK 0 3.999 0.637 -4.847 0.00 0.00 C+0 HETATM 21 O UNK 0 4.428 1.981 -4.631 0.00 0.00 O+0 HETATM 22 C UNK 0 3.414 2.990 -4.742 0.00 0.00 C+0 HETATM 23 C UNK 0 3.937 4.222 -3.993 0.00 0.00 C+0 HETATM 24 O UNK 0 5.214 4.590 -4.524 0.00 0.00 O+0 HETATM 25 C UNK 0 2.058 2.523 -4.211 0.00 0.00 C+0 HETATM 26 O UNK 0 1.123 3.605 -4.255 0.00 0.00 O+0 HETATM 27 C UNK 0 1.540 1.337 -5.051 0.00 0.00 C+0 HETATM 28 O UNK 0 0.727 0.473 -4.229 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.682 0.715 -4.345 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.025 2.019 -3.876 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.564 2.046 -2.551 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.858 1.233 -2.428 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.972 2.032 -2.849 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.831 -0.031 -3.296 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.487 -1.114 -2.606 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.397 -0.436 -3.605 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.395 -1.647 -4.380 0.00 0.00 O+0 HETATM 38 C UNK 0 2.691 0.510 -5.671 0.00 0.00 C+0 HETATM 39 O UNK 0 2.844 1.003 -7.024 0.00 0.00 O+0 HETATM 40 C UNK 0 3.547 0.119 -7.901 0.00 0.00 C+0 HETATM 41 O UNK 0 4.960 0.233 -7.722 0.00 0.00 O+0 HETATM 42 C UNK 0 5.495 1.509 -8.083 0.00 0.00 C+0 HETATM 43 C UNK 0 6.995 1.471 -7.809 0.00 0.00 C+0 HETATM 44 C UNK 0 5.202 1.843 -9.552 0.00 0.00 C+0 HETATM 45 O UNK 0 5.652 3.154 -9.920 0.00 0.00 O+0 HETATM 46 C UNK 0 3.694 1.760 -9.814 0.00 0.00 C+0 HETATM 47 O UNK 0 3.446 1.918 -11.222 0.00 0.00 O+0 HETATM 48 C UNK 0 3.128 0.416 -9.356 0.00 0.00 C+0 HETATM 49 O UNK 0 3.590 -0.616 -10.242 0.00 0.00 O+0 HETATM 50 C UNK 0 4.778 -0.984 -1.478 0.00 0.00 C+0 HETATM 51 C UNK 0 4.383 -2.402 -1.968 0.00 0.00 C+0 HETATM 52 C UNK 0 3.634 -0.378 -0.546 0.00 0.00 C+0 HETATM 53 C UNK 0 2.208 -0.397 -1.164 0.00 0.00 C+0 HETATM 54 C UNK 0 1.086 0.052 -0.215 0.00 0.00 C+0 HETATM 55 C UNK 0 1.127 -0.704 1.115 0.00 0.00 C+0 HETATM 56 C UNK 0 0.843 -2.206 0.862 0.00 0.00 C+0 HETATM 57 C UNK 0 0.204 -0.096 2.208 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.115 -0.790 2.557 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.287 -0.260 1.747 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.389 -1.153 1.914 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.395 -0.947 0.907 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.852 0.397 0.897 0.00 0.00 O+0 HETATM 63 C UNK 0 -5.871 0.631 -0.099 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.236 2.119 -0.042 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.160 2.909 -0.575 0.00 0.00 O+0 HETATM 66 C UNK 0 -7.101 -0.264 0.134 0.00 0.00 C+0 HETATM 67 O UNK 0 -7.784 0.106 1.339 0.00 0.00 O+0 HETATM 68 C UNK 0 -6.678 -1.732 0.235 0.00 0.00 C+0 HETATM 69 O UNK 0 -7.800 -2.533 0.652 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.544 -1.906 1.241 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.118 -3.280 1.229 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.138 -1.599 4.798 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.485 -2.166 5.963 0.00 0.00 O+0 HETATM 74 C UNK 0 -3.442 -0.885 5.226 0.00 0.00 C+0 HETATM 75 O UNK 0 -4.249 -1.766 6.017 0.00 0.00 O+0 HETATM 76 C UNK 0 -5.173 -2.536 5.247 0.00 0.00 C+0 HETATM 77 O UNK 0 -6.296 -1.723 4.915 0.00 0.00 O+0 HETATM 78 C UNK 0 -7.526 -2.410 4.675 0.00 0.00 C+0 HETATM 79 C UNK 0 -8.464 -2.169 5.856 0.00 0.00 C+0 HETATM 80 C UNK 0 -7.331 -3.889 4.306 0.00 0.00 C+0 HETATM 81 O UNK 0 -8.566 -4.557 4.028 0.00 0.00 O+0 HETATM 82 C UNK 0 -6.569 -4.651 5.401 0.00 0.00 C+0 HETATM 83 O UNK 0 -7.506 -5.155 6.370 0.00 0.00 O+0 HETATM 84 C UNK 0 -5.520 -3.773 6.096 0.00 0.00 C+0 HETATM 85 O UNK 0 -4.321 -4.537 6.326 0.00 0.00 O+0 HETATM 86 H UNK 0 -4.978 0.469 7.078 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.759 1.810 7.464 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.795 2.039 5.946 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.014 0.518 6.400 0.00 0.00 H+0 HETATM 90 H UNK 0 1.201 0.805 3.922 0.00 0.00 H+0 HETATM 91 H UNK 0 3.139 -0.514 3.831 0.00 0.00 H+0 HETATM 92 H UNK 0 2.286 -1.965 3.299 0.00 0.00 H+0 HETATM 93 H UNK 0 2.677 0.654 1.762 0.00 0.00 H+0 HETATM 94 H UNK 0 3.553 -2.095 0.813 0.00 0.00 H+0 HETATM 95 H UNK 0 5.066 0.314 1.907 0.00 0.00 H+0 HETATM 96 H UNK 0 5.105 -1.362 2.452 0.00 0.00 H+0 HETATM 97 H UNK 0 7.132 -1.074 1.164 0.00 0.00 H+0 HETATM 98 H UNK 0 8.238 -1.423 -0.807 0.00 0.00 H+0 HETATM 99 H UNK 0 7.302 -2.456 -1.845 0.00 0.00 H+0 HETATM 100 H UNK 0 7.735 0.561 -2.165 0.00 0.00 H+0 HETATM 101 H UNK 0 8.543 -1.671 -3.736 0.00 0.00 H+0 HETATM 102 H UNK 0 6.208 -1.331 -4.034 0.00 0.00 H+0 HETATM 103 H UNK 0 6.538 0.356 -4.266 0.00 0.00 H+0 HETATM 104 H UNK 0 5.120 0.995 -2.359 0.00 0.00 H+0 HETATM 105 H UNK 0 4.787 0.143 -5.413 0.00 0.00 H+0 HETATM 106 H UNK 0 3.336 3.266 -5.801 0.00 0.00 H+0 HETATM 107 H UNK 0 4.077 4.005 -2.929 0.00 0.00 H+0 HETATM 108 H UNK 0 3.267 5.080 -4.096 0.00 0.00 H+0 HETATM 109 H UNK 0 5.733 3.763 -4.537 0.00 0.00 H+0 HETATM 110 H UNK 0 2.150 2.226 -3.160 0.00 0.00 H+0 HETATM 111 H UNK 0 0.233 3.227 -4.087 0.00 0.00 H+0 HETATM 112 H UNK 0 0.918 1.725 -5.870 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.946 0.664 -5.408 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.798 1.673 -1.864 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.748 3.096 -2.299 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.026 0.981 -1.375 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.333 2.464 -2.042 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.394 0.114 -4.226 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.315 -1.898 -3.169 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.875 -0.689 -2.675 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.457 -1.848 -4.564 0.00 0.00 H+0 HETATM 122 H UNK 0 2.379 -0.542 -5.709 0.00 0.00 H+0 HETATM 123 H UNK 0 3.280 -0.921 -7.677 0.00 0.00 H+0 HETATM 124 H UNK 0 5.065 2.279 -7.431 0.00 0.00 H+0 HETATM 125 H UNK 0 7.468 2.434 -8.023 0.00 0.00 H+0 HETATM 126 H UNK 0 7.183 1.218 -6.760 0.00 0.00 H+0 HETATM 127 H UNK 0 7.483 0.697 -8.411 0.00 0.00 H+0 HETATM 128 H UNK 0 5.719 1.139 -10.214 0.00 0.00 H+0 HETATM 129 H UNK 0 5.405 3.778 -9.213 0.00 0.00 H+0 HETATM 130 H UNK 0 3.180 2.585 -9.306 0.00 0.00 H+0 HETATM 131 H UNK 0 4.038 2.642 -11.512 0.00 0.00 H+0 HETATM 132 H UNK 0 2.035 0.435 -9.441 0.00 0.00 H+0 HETATM 133 H UNK 0 3.490 -0.237 -11.140 0.00 0.00 H+0 HETATM 134 H UNK 0 3.503 -2.388 -2.618 0.00 0.00 H+0 HETATM 135 H UNK 0 4.167 -3.074 -1.131 0.00 0.00 H+0 HETATM 136 H UNK 0 5.180 -2.873 -2.553 0.00 0.00 H+0 HETATM 137 H UNK 0 3.877 0.688 -0.410 0.00 0.00 H+0 HETATM 138 H UNK 0 2.177 0.274 -2.022 0.00 0.00 H+0 HETATM 139 H UNK 0 1.960 -1.391 -1.544 0.00 0.00 H+0 HETATM 140 H UNK 0 1.185 1.132 -0.046 0.00 0.00 H+0 HETATM 141 H UNK 0 0.116 -0.098 -0.698 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.138 -2.339 0.392 0.00 0.00 H+0 HETATM 143 H UNK 0 1.568 -2.674 0.191 0.00 0.00 H+0 HETATM 144 H UNK 0 0.858 -2.794 1.785 0.00 0.00 H+0 HETATM 145 H UNK 0 0.033 0.970 1.999 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.042 -1.868 2.386 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.007 -0.227 0.688 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.577 0.748 2.062 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.950 -1.210 -0.060 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.435 0.403 -1.079 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.402 2.441 0.992 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.126 2.333 -0.642 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.334 3.820 -0.271 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.825 -0.140 -0.679 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.406 -0.628 1.515 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.367 -2.102 -0.750 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.434 -3.438 0.730 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.910 -1.710 2.253 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.252 -3.286 1.683 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.359 -2.464 4.164 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.527 -2.016 5.824 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.995 -0.559 4.336 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.685 -2.864 4.320 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.992 -1.912 3.815 0.00 0.00 H+0 HETATM 165 H UNK 0 -9.438 -2.644 5.701 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.041 -2.532 6.797 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.625 -1.094 5.992 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.726 -3.934 3.393 0.00 0.00 H+0 HETATM 169 H UNK 0 -9.008 -4.066 3.311 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.104 -5.541 4.959 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.272 -5.461 5.842 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.878 -3.462 7.084 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.683 -3.903 6.718 0.00 0.00 H+0 CONECT 1 2 86 87 CONECT 2 74 3 1 CONECT 3 2 4 88 89 CONECT 4 3 5 CONECT 5 72 4 58 6 CONECT 6 7 5 CONECT 7 57 6 8 90 CONECT 8 7 9 91 92 CONECT 9 10 55 8 93 CONECT 10 11 52 9 94 CONECT 11 12 10 95 96 CONECT 12 13 11 97 CONECT 13 14 50 12 CONECT 14 15 13 98 99 CONECT 15 17 14 16 100 CONECT 16 15 101 CONECT 17 15 18 102 103 CONECT 18 17 50 19 104 CONECT 19 18 20 CONECT 20 38 21 19 105 CONECT 21 22 20 CONECT 22 25 21 23 106 CONECT 23 22 24 107 108 CONECT 24 23 109 CONECT 25 27 22 26 110 CONECT 26 25 111 CONECT 27 38 25 28 112 CONECT 28 27 29 CONECT 29 36 30 28 113 CONECT 30 31 29 CONECT 31 32 30 114 115 CONECT 32 34 31 33 116 CONECT 33 32 117 CONECT 34 36 32 35 118 CONECT 35 34 119 CONECT 36 29 34 37 120 CONECT 37 36 121 CONECT 38 20 27 39 122 CONECT 39 38 40 CONECT 40 48 41 39 123 CONECT 41 40 42 CONECT 42 41 44 43 124 CONECT 43 42 125 126 127 CONECT 44 46 42 45 128 CONECT 45 44 129 CONECT 46 44 48 47 130 CONECT 47 46 131 CONECT 48 46 40 49 132 CONECT 49 48 133 CONECT 50 18 13 52 51 CONECT 51 50 134 135 136 CONECT 52 50 10 53 137 CONECT 53 52 54 138 139 CONECT 54 55 53 140 141 CONECT 55 54 9 57 56 CONECT 56 55 142 143 144 CONECT 57 58 7 55 145 CONECT 58 57 5 59 146 CONECT 59 58 60 147 148 CONECT 60 59 61 CONECT 61 70 62 60 149 CONECT 62 63 61 CONECT 63 66 62 64 150 CONECT 64 63 65 151 152 CONECT 65 64 153 CONECT 66 68 63 67 154 CONECT 67 66 155 CONECT 68 70 66 69 156 CONECT 69 68 157 CONECT 70 61 68 71 158 CONECT 71 70 159 CONECT 72 5 74 73 160 CONECT 73 72 161 CONECT 74 72 2 75 162 CONECT 75 76 74 CONECT 76 75 77 84 163 CONECT 77 78 76 CONECT 78 80 77 79 164 CONECT 79 78 165 166 167 CONECT 80 82 78 81 168 CONECT 81 80 169 CONECT 82 84 80 83 170 CONECT 83 82 171 CONECT 84 82 85 76 172 CONECT 85 84 173 CONECT 86 1 CONECT 87 1 CONECT 88 3 CONECT 89 3 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 9 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 14 CONECT 99 14 CONECT 100 15 CONECT 101 16 CONECT 102 17 CONECT 103 17 CONECT 104 18 CONECT 105 20 CONECT 106 22 CONECT 107 23 CONECT 108 23 CONECT 109 24 CONECT 110 25 CONECT 111 26 CONECT 112 27 CONECT 113 29 CONECT 114 31 CONECT 115 31 CONECT 116 32 CONECT 117 33 CONECT 118 34 CONECT 119 35 CONECT 120 36 CONECT 121 37 CONECT 122 38 CONECT 123 40 CONECT 124 42 CONECT 125 43 CONECT 126 43 CONECT 127 43 CONECT 128 44 CONECT 129 45 CONECT 130 46 CONECT 131 47 CONECT 132 48 CONECT 133 49 CONECT 134 51 CONECT 135 51 CONECT 136 51 CONECT 137 52 CONECT 138 53 CONECT 139 53 CONECT 140 54 CONECT 141 54 CONECT 142 56 CONECT 143 56 CONECT 144 56 CONECT 145 57 CONECT 146 58 CONECT 147 59 CONECT 148 59 CONECT 149 61 CONECT 150 63 CONECT 151 64 CONECT 152 64 CONECT 153 65 CONECT 154 66 CONECT 155 67 CONECT 156 68 CONECT 157 69 CONECT 158 70 CONECT 159 71 CONECT 160 72 CONECT 161 73 CONECT 162 74 CONECT 163 76 CONECT 164 78 CONECT 165 79 CONECT 166 79 CONECT 167 79 CONECT 168 80 CONECT 169 81 CONECT 170 82 CONECT 171 83 CONECT 172 84 CONECT 173 85 MASTER 0 0 0 0 0 0 0 0 173 0 366 0 END SMILES for NP0036820 (parisyunnanoside I)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])[C@@]3([H])[C@@]([H])(O[C@@]22OC([H])([H])C(=C([H])[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]2([H])O[H])C([H])([H])[C@@]2([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0036820 (parisyunnanoside I)InChI=1S/C56H88O29/c1-18-15-76-56(48(73)45(18)82-51-43(71)38(66)33(61)19(2)77-51)26(16-74-49-42(70)40(68)36(64)29(13-57)79-49)32-28(85-56)12-25-23-7-6-21-10-22(59)11-31(55(21,5)24(23)8-9-54(25,32)4)81-53-47(84-52-44(72)39(67)34(62)20(3)78-52)46(37(65)30(14-58)80-53)83-50-41(69)35(63)27(60)17-75-50/h6,19-20,22-53,57-73H,1,7-17H2,2-5H3/t19-,20+,22-,23-,24+,25+,26+,27-,28+,29-,30-,31-,32+,33+,34+,35+,36+,37-,38+,39-,40+,41-,42-,43-,44-,45+,46+,47-,48+,49-,50+,51+,52+,53+,54+,55+,56+/m1/s1 3D Structure for NP0036820 (parisyunnanoside I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H88O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1225.2910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1224.54113 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-2-[(1'S,2S,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-9',13'-dimethyl-5-methylidene-7'-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-3,16'-dioloxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-2-[(1'S,2S,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-9',13'-dimethyl-5-methylidene-7'-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-3,16'-dioloxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])[C@@]3([H])[C@@]([H])(O[C@@]22OC([H])([H])C(=C([H])[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]2([H])O[H])C([H])([H])[C@@]2([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H88O29/c1-18-15-76-56(48(73)45(18)82-51-43(71)38(66)33(61)19(2)77-51)26(16-74-49-42(70)40(68)36(64)29(13-57)79-49)32-28(85-56)12-25-23-7-6-21-10-22(59)11-31(55(21,5)24(23)8-9-54(25,32)4)81-53-47(84-52-44(72)39(67)34(62)20(3)78-52)46(37(65)30(14-58)80-53)83-50-41(69)35(63)27(60)17-75-50/h6,19-20,22-53,57-73H,1,7-17H2,2-5H3/t19-,20+,22-,23-,24+,25+,26+,27-,28+,29-,30-,31-,32+,33+,34+,35+,36+,37-,38+,39-,40+,41-,42-,43-,44-,45+,46+,47-,48+,49-,50+,51+,52+,53+,54+,55+,56+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RNCPZTRPDCHSIK-XEFAZPDXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic 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 | 28515805 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 60154973 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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