Showing NP-Card for Lupeoside (NP0086280)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:36:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:36:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0086280 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lupeoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lupeoside is found in Canavalia ensiformis . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0086280 (Lupeoside)
Mrv1652304292208362D
55 61 0 0 1 0 999 V2000
4.2557 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8324 1.1206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4091 1.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5842 1.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 1.0955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6059 0.3874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4308 0.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0293 -0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6791 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0806 0.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9056 0.4376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3289 -0.2705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1538 -0.2580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5554 0.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5771 -0.9661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4020 -0.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1755 -1.6868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5988 -2.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1972 -3.1155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3723 -3.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9707 -3.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3941 -4.5569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9925 -5.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2190 -4.5443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6423 -5.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6206 -3.8236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4455 -3.8111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3506 -1.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9490 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1241 -2.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9273 -0.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6573 1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3502 1.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 1.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 1.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 0.3623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5328 1.0704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1312 0.3498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2921 1.0579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7871 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 0.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 -0.2717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2276 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 -1.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 1.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9344 1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 1.0830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7593 1.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4782 -0.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 1.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 1 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 1 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 6 0 0 0
20 19 1 1 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 6 0 0 0
23 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
20 27 1 0 0 0 0
27 28 1 6 0 0 0
18 29 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
13 32 1 0 0 0 0
11 33 1 0 0 0 0
2 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
6 36 1 6 0 0 0
6 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 1 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
41 46 1 0 0 0 0
46 47 1 6 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
42 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
39 52 1 0 0 0 0
5 52 1 0 0 0 0
52 53 1 6 0 0 0
41 54 1 6 0 0 0
5 55 1 1 0 0 0
M END
3D MOL for NP0086280 (Lupeoside)
RDKit 3D
119125 0 0 0 0 0 0 0 0999 V2000
-7.2538 -3.4725 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6729 -2.2986 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3838 -1.4210 -2.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4514 -1.8774 0.0542 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8327 -1.6221 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8501 -0.1165 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4009 0.0553 1.3625 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1915 -0.7532 2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9280 1.4523 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4428 1.4611 1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 0.7175 0.5211 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8500 1.5938 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2917 -0.6363 0.4339 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5181 -1.6127 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1120 -1.6606 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5421 -0.2868 0.0011 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0258 -0.2708 -0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4592 -1.1079 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5998 -0.9198 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8696 -0.8632 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5142 0.4659 -1.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8296 0.3802 -0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7795 0.8176 -1.8211 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5028 -0.2890 -2.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5516 -0.6966 -1.4357 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0456 -1.3189 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2162 -2.4038 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5280 0.4057 -1.0316 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8268 0.0259 -1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5477 0.0352 -0.0525 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5813 0.9347 -0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6807 0.5963 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3920 -0.5664 0.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5153 -0.9593 0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3973 -1.6662 -0.2069 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2959 -2.0401 -1.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0280 -1.3363 0.3359 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1091 -1.4664 1.7426 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0871 1.6055 -1.8506 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8872 2.7011 -1.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6770 1.8873 -1.3092 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3594 3.1631 -1.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8046 1.4460 -0.4932 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5646 1.7165 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 2.8144 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 1.1359 -0.1424 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1539 1.9958 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6641 2.1014 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 0.6806 0.8976 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1136 0.3954 2.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7517 -0.5797 0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7451 -4.1275 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4043 -3.7891 -2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5290 -0.3939 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3370 -1.9065 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7453 -1.3775 -3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9381 -2.7122 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8880 -2.1674 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6476 -1.9209 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1603 0.4931 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4761 0.0498 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4644 -0.3758 3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9410 -1.8213 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1680 -0.8091 3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2191 1.9595 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3915 2.0133 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2305 1.0814 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 2.5363 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6986 2.6590 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1546 1.4524 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8620 1.6224 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2464 -1.0774 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9515 -2.6177 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4953 -1.3487 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3182 -1.8352 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5340 -2.4739 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 -0.0087 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 -0.6112 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2851 -1.8042 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3038 -1.8607 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9349 -1.9627 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 -0.2851 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0206 -1.2529 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4506 -1.6067 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 0.8988 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2467 1.1584 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1389 -1.5192 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4721 -0.5501 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8933 -1.5790 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6440 -2.5035 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3811 0.6193 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8566 0.3620 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3900 1.4738 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4947 0.4475 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7392 -0.2158 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9992 -0.1331 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7535 -2.5563 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2896 -1.2779 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3175 -2.1065 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4873 -0.8372 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 1.2745 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7784 2.4878 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 1.8102 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 3.8144 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4399 1.0016 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9975 1.5504 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0730 2.7240 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 3.3543 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0961 3.3804 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 2.5667 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1898 1.4889 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7568 3.0120 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 1.5676 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 2.8321 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 2.3416 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1218 0.0385 2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2449 1.3745 2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 -0.3764 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0229 0.0124 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
51 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 1
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 1
17 19 1 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
25 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
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
28 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
21 43 1 0
43 44 1 1
43 45 1 0
43 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 1
4 2 1 0
2 3 1 0
2 1 2 3
7 51 1 0
49 11 1 0
13 51 1 0
49 16 1 0
46 17 1 0
41 23 1 0
37 30 1 0
51119 1 6
4 57 1 1
5 58 1 0
5 59 1 0
6 60 1 0
6 61 1 0
8 62 1 0
8 63 1 0
8 64 1 0
9 65 1 0
9 66 1 0
10 67 1 0
10 68 1 0
12 69 1 0
12 70 1 0
12 71 1 0
13 72 1 1
14 73 1 0
14 74 1 0
15 75 1 0
15 76 1 0
16 77 1 6
18 78 1 0
18 79 1 0
18 80 1 0
19 81 1 0
19 82 1 0
20 83 1 0
20 84 1 0
21 85 1 6
23 86 1 6
25 87 1 6
26 88 1 0
26 89 1 0
27 90 1 0
28 91 1 1
30 92 1 1
32 93 1 0
32 94 1 0
33 95 1 6
34 96 1 0
35 97 1 1
36 98 1 0
37 99 1 6
38100 1 0
39101 1 6
40102 1 0
41103 1 1
42104 1 0
44105 1 0
44106 1 0
44107 1 0
45108 1 0
45109 1 0
45110 1 0
46111 1 6
47112 1 0
47113 1 0
48114 1 0
48115 1 0
50116 1 0
50117 1 0
50118 1 0
3 54 1 0
3 55 1 0
3 56 1 0
1 52 1 0
1 53 1 0
M END
3D SDF for NP0086280 (Lupeoside)
Mrv1652304292208362D
55 61 0 0 1 0 999 V2000
4.2557 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8324 1.1206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4091 1.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5842 1.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 1.0955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6059 0.3874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4308 0.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0293 -0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6791 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0806 0.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9056 0.4376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3289 -0.2705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1538 -0.2580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5554 0.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5771 -0.9661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4020 -0.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1755 -1.6868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5988 -2.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1972 -3.1155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3723 -3.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9707 -3.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3941 -4.5569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9925 -5.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2190 -4.5443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6423 -5.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6206 -3.8236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4455 -3.8111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3506 -1.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9490 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1241 -2.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9273 -0.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6573 1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3502 1.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 1.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 1.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 0.3623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5328 1.0704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1312 0.3498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2921 1.0579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7871 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 0.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 -0.2717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2276 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 -1.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 1.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9344 1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 1.0830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7593 1.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4782 -0.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 1.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 1 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 1 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 6 0 0 0
20 19 1 1 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 6 0 0 0
23 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
20 27 1 0 0 0 0
27 28 1 6 0 0 0
18 29 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
13 32 1 0 0 0 0
11 33 1 0 0 0 0
2 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
6 36 1 6 0 0 0
6 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 1 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
41 46 1 0 0 0 0
46 47 1 6 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
42 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
39 52 1 0 0 0 0
5 52 1 0 0 0 0
52 53 1 6 0 0 0
41 54 1 6 0 0 0
5 55 1 1 0 0 0
M END
> <DATABASE_ID>
NP0086280
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12[C@@H](CC[C@]1(C)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C41H68O10/c1-21(2)22-11-14-38(5)17-18-40(7)23(29(22)38)9-10-27-39(6)15-13-28(37(3,4)26(39)12-16-41(27,40)8)50-36-33(47)31(45)34(25(19-42)49-36)51-35-32(46)30(44)24(43)20-48-35/h22-36,42-47H,1,9-20H2,2-8H3/t22-,23+,24+,25+,26-,27+,28-,29+,30-,31+,32+,33+,34+,35-,36-,38+,39-,40+,41+/m0/s1
> <INCHI_KEY>
VTDZILAWJJXPEL-JNQYDNOSSA-N
> <FORMULA>
C41H68O10
> <MOLECULAR_WEIGHT>
720.985
> <EXACT_MASS>
720.48124839
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
119
> <JCHEM_AVERAGE_POLARIZABILITY>
82.39317340714724
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3S,4R,5R,6R)-6-{[(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
> <ALOGPS_LOGP>
3.92
> <JCHEM_LOGP>
4.536710131666664
> <ALOGPS_LOGS>
-4.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.519206415868933
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.95852017824468
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981378059143397
> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998
> <JCHEM_REFRACTIVITY>
189.77240000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3S,4R,5R,6R)-6-{[(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0086280 (Lupeoside)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 H UNK 0 7.944 0.770 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 7.154 2.092 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.364 3.414 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.824 3.390 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.074 2.045 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.864 0.723 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.404 0.747 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.655 -0.599 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.194 -0.575 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.734 -0.552 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.484 0.793 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 11.024 0.817 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 11.814 -0.505 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 13.354 -0.482 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 14.103 0.864 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 14.144 -1.803 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 15.684 -1.780 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 13.394 -3.149 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 14.184 -4.470 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 13.435 -5.816 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 11.895 -5.839 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 11.145 -7.184 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 11.936 -8.506 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 11.186 -9.851 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 13.475 -8.483 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 14.266 -9.805 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 14.225 -7.137 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 15.765 -7.114 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 11.854 -3.172 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.105 -4.517 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 9.565 -4.541 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 11.064 -1.850 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 8.694 2.115 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.987 2.951 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.724 3.655 0.000 0.00 0.00 C+0 HETATM 36 H UNK 0 5.614 2.068 0.000 0.00 0.00 H+0 HETATM 37 C UNK 0 4.115 -0.622 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 2.575 -0.645 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 1.785 0.676 0.000 0.00 0.00 C+0 HETATM 40 H UNK 0 0.995 1.998 0.000 0.00 0.00 H+0 HETATM 41 C UNK 0 0.245 0.653 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.545 1.975 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.469 3.207 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.047 1.632 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.184 0.098 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.768 -0.507 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.425 -2.008 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.047 -2.462 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.554 -3.056 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.204 3.320 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.744 3.343 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 2.534 2.022 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 3.284 3.367 0.000 0.00 0.00 C+0 HETATM 54 H UNK 0 0.893 -0.744 0.000 0.00 0.00 H+0 HETATM 55 C UNK 0 4.212 3.579 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 7 33 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 52 55 CONECT 6 5 7 36 37 CONECT 7 6 2 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 33 CONECT 12 11 13 CONECT 13 12 14 32 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 29 CONECT 19 18 20 CONECT 20 19 21 27 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 20 28 CONECT 28 27 CONECT 29 18 30 32 CONECT 30 29 31 CONECT 31 30 CONECT 32 29 13 CONECT 33 11 2 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 6 CONECT 37 6 38 CONECT 38 37 39 CONECT 39 38 40 41 52 CONECT 40 39 CONECT 41 39 42 46 54 CONECT 42 41 43 44 50 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 CONECT 46 45 41 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 CONECT 50 42 51 CONECT 51 50 52 CONECT 52 51 39 5 53 CONECT 53 52 CONECT 54 41 CONECT 55 5 MASTER 0 0 0 0 0 0 0 0 55 0 122 0 END SMILES for NP0086280 (Lupeoside)[H][C@]12[C@@H](CC[C@]1(C)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C INCHI for NP0086280 (Lupeoside)InChI=1S/C41H68O10/c1-21(2)22-11-14-38(5)17-18-40(7)23(29(22)38)9-10-27-39(6)15-13-28(37(3,4)26(39)12-16-41(27,40)8)50-36-33(47)31(45)34(25(19-42)49-36)51-35-32(46)30(44)24(43)20-48-35/h22-36,42-47H,1,9-20H2,2-8H3/t22-,23+,24+,25+,26-,27+,28-,29+,30-,31+,32+,33+,34+,35-,36-,38+,39-,40+,41+/m0/s1 3D Structure for NP0086280 (Lupeoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C41H68O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 720.9850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 720.48125 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5R)-2-{[(2R,3S,4R,5R,6R)-6-{[(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5R)-2-{[(2R,3S,4R,5R,6R)-6-{[(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12[C@@H](CC[C@]1(C)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C41H68O10/c1-21(2)22-11-14-38(5)17-18-40(7)23(29(22)38)9-10-27-39(6)15-13-28(37(3,4)26(39)12-16-41(27,40)8)50-36-33(47)31(45)34(25(19-42)49-36)51-35-32(46)30(44)24(43)20-48-35/h22-36,42-47H,1,9-20H2,2-8H3/t22-,23+,24+,25+,26-,27+,28-,29+,30-,31+,32+,33+,34+,35-,36-,38+,39-,40+,41+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VTDZILAWJJXPEL-JNQYDNOSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
