Showing NP-Card for bletistroside P (NP0351134)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-06-06 18:05:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-07-30 22:21:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0351134 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4123 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | bletistroside P | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0351134 (bletistroside P)
Mrv2104 03192320292D
72 77 0 0 1 0 999 V2000
-4.6912 -3.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2780 -2.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4570 -2.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2464 -2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 -2.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3877 -1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7178 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4237 -3.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3974 -3.0219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8670 -3.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2924 -4.4039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6454 -3.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9755 -2.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5041 -4.4421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5633 -4.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2560 -4.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 -4.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0672 -3.5035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9851 -4.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6550 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5729 -5.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8210 -5.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7389 -6.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 -7.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9048 -7.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 -8.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3267 -8.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4088 -7.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4070 -4.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 -3.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 -3.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1915 -4.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3706 -4.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0312 -3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 -3.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2712 -3.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -3.8091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5737 -4.4789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3946 -4.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8761 -5.0667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6970 -4.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1786 -5.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 -5.8187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0183 -6.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7158 -5.9008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3765 -6.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 -5.2309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4134 -5.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9318 -4.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 -4.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8333 -4.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7595 -1.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5804 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8829 -1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3644 -0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0250 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5066 0.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3275 0.8932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6669 0.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4878 0.0592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8271 -0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6480 -0.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9693 0.7291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7902 0.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6299 1.4810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1115 2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8090 1.5631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4697 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2041 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7226 -0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 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
6 8 1 0 0 0 0
4 9 1 0 0 0 0
10 9 1 6 0 0 0
10 11 1 1 0 0 0
12 11 1 1 0 0 0
12 13 1 6 0 0 0
13 14 1 0 0 0 0
12 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 6 0 0 0
17 18 1 0 0 0 0
19 17 1 6 0 0 0
10 19 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
24 29 1 0 0 0 0
21 30 2 0 0 0 0
4 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 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
41 42 1 6 0 0 0
42 43 1 0 0 0 0
44 41 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
46 47 1 1 0 0 0
46 48 1 0 0 0 0
48 39 1 0 0 0 0
48 49 1 1 0 0 0
37 50 1 0 0 0 0
50 51 2 0 0 0 0
34 51 1 0 0 0 0
31 52 2 0 0 0 0
2 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
60 59 1 6 0 0 0
60 61 1 0 0 0 0
62 61 1 0 0 0 0
62 63 1 6 0 0 0
63 64 1 0 0 0 0
65 62 1 0 0 0 0
65 66 1 1 0 0 0
65 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 0 0 0 0
69 60 1 0 0 0 0
69 70 1 1 0 0 0
58 71 1 0 0 0 0
71 72 2 0 0 0 0
55 72 1 0 0 0 0
M END
3D SDF for NP0351134 (bletistroside P)
Mrv2104 03192320292D
72 77 0 0 1 0 999 V2000
-4.6912 -3.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2780 -2.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4570 -2.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2464 -2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 -2.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3877 -1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7178 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4237 -3.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3974 -3.0219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8670 -3.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2924 -4.4039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6454 -3.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9755 -2.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5041 -4.4421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5633 -4.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2560 -4.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 -4.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0672 -3.5035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9851 -4.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6550 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5729 -5.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8210 -5.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7389 -6.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 -7.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9048 -7.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 -8.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3267 -8.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4088 -7.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4070 -4.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 -3.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 -3.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1915 -4.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3706 -4.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0312 -3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 -3.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2712 -3.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -3.8091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5737 -4.4789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3946 -4.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8761 -5.0667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6970 -4.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1786 -5.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 -5.8187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0183 -6.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7158 -5.9008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3765 -6.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 -5.2309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4134 -5.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9318 -4.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 -4.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8333 -4.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7595 -1.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5804 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8829 -1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3644 -0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0250 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5066 0.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3275 0.8932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6669 0.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4878 0.0592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8271 -0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6480 -0.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9693 0.7291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7902 0.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6299 1.4810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1115 2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8090 1.5631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4697 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2041 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7226 -0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 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
6 8 1 0 0 0 0
4 9 1 0 0 0 0
10 9 1 6 0 0 0
10 11 1 1 0 0 0
12 11 1 1 0 0 0
12 13 1 6 0 0 0
13 14 1 0 0 0 0
12 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 6 0 0 0
17 18 1 0 0 0 0
19 17 1 6 0 0 0
10 19 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
24 29 1 0 0 0 0
21 30 2 0 0 0 0
4 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 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
41 42 1 6 0 0 0
42 43 1 0 0 0 0
44 41 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
46 47 1 1 0 0 0
46 48 1 0 0 0 0
48 39 1 0 0 0 0
48 49 1 1 0 0 0
37 50 1 0 0 0 0
50 51 2 0 0 0 0
34 51 1 0 0 0 0
31 52 2 0 0 0 0
2 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
60 59 1 6 0 0 0
60 61 1 0 0 0 0
62 61 1 0 0 0 0
62 63 1 6 0 0 0
63 64 1 0 0 0 0
65 62 1 0 0 0 0
65 66 1 1 0 0 0
65 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 0 0 0 0
69 60 1 0 0 0 0
69 70 1 1 0 0 0
58 71 1 0 0 0 0
71 72 2 0 0 0 0
55 72 1 0 0 0 0
M END
> <DATABASE_ID>
NP0351134
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)CC(CC(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1)(O[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1OC(=O)\C=C\C1=CC=CC=C1)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C49H62O23/c1-25(2)18-49(48(63)65-24-28-10-15-30(16-11-28)67-46-43(62)40(59)37(56)32(21-51)69-46,72-47-44(41(60)38(57)33(22-52)70-47)71-34(53)17-12-26-6-4-3-5-7-26)19-35(54)64-23-27-8-13-29(14-9-27)66-45-42(61)39(58)36(55)31(20-50)68-45/h3-17,25,31-33,36-47,50-52,55-62H,18-24H2,1-2H3/b17-12+/t31-,32-,33?,36-,37-,38?,39-,40-,41?,42-,43-,44?,45-,46-,47?,49?/m1/s1
> <INCHI_KEY>
FRSYLFDXUBVCJF-KBPFOKBGSA-N
> <FORMULA>
C49H62O23
> <MOLECULAR_WEIGHT>
1019.012
> <EXACT_MASS>
1018.368188256
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
134
> <JCHEM_AVERAGE_POLARIZABILITY>
102.49910580182339
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,4-bis[(4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[(2S,3R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate
> <JCHEM_LOGP>
0.4337572033333317
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.303664459082633
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.837025457847343
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291744
> <JCHEM_POLAR_SURFACE_AREA>
356.81000000000006
> <JCHEM_REFRACTIVITY>
242.2571
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis[(4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[(2S,3R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0351134 (bletistroside P)HEADER PROTEIN 19-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-MAR-23 0 HETATM 1 O UNK 0 -8.757 -5.851 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -7.986 -4.278 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.453 -4.125 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.060 -4.962 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.304 -4.477 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.457 -2.944 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.207 -2.045 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.861 -2.311 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.391 -5.769 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -8.208 -5.641 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -7.218 -6.780 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -6.146 -8.221 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.805 -6.274 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.554 -5.376 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -8.408 -8.292 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -6.651 -7.807 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -9.811 -7.658 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -7.902 -8.706 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -9.459 -6.540 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -9.306 -8.072 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -10.556 -8.971 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -10.403 -10.503 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.999 -11.137 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.846 -12.669 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.442 -13.303 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.289 -14.835 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.539 -15.734 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.943 -15.101 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.096 -13.568 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -11.960 -8.338 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.655 -6.626 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.123 -6.473 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.224 -7.723 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.692 -7.570 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.058 -6.166 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.474 -6.013 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.373 -7.263 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 3.905 -7.110 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 4.804 -8.361 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 6.337 -8.207 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 7.235 -9.458 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 8.768 -9.305 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 9.667 -10.555 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 6.602 -10.862 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 7.501 -12.112 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 5.070 -11.015 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 4.436 -12.418 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 4.171 -9.764 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 2.638 -9.918 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 1.739 -8.667 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.207 -8.820 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.289 -8.030 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -8.884 -3.028 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -10.417 -3.181 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.316 -1.931 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -12.848 -2.084 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -13.747 -0.833 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -13.113 0.570 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -14.012 1.821 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -15.545 1.667 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -16.178 0.264 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -17.710 0.110 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -18.344 -1.293 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -19.876 -1.446 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -18.609 1.361 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -20.142 1.208 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -17.976 2.765 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -18.875 4.015 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -16.444 2.918 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -15.810 4.322 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -11.581 0.723 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -10.682 -0.527 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 53 CONECT 3 2 4 CONECT 4 3 5 9 31 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 4 10 CONECT 10 9 11 19 CONECT 11 10 12 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 CONECT 15 12 16 17 CONECT 16 15 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 10 20 CONECT 20 19 21 CONECT 21 20 22 30 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 24 CONECT 30 21 CONECT 31 4 32 52 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 51 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 50 CONECT 38 37 39 CONECT 39 38 40 48 CONECT 40 39 41 CONECT 41 40 42 44 CONECT 42 41 43 CONECT 43 42 CONECT 44 41 45 46 CONECT 45 44 CONECT 46 44 47 48 CONECT 47 46 CONECT 48 46 39 49 CONECT 49 48 CONECT 50 37 51 CONECT 51 50 34 CONECT 52 31 CONECT 53 2 54 CONECT 54 53 55 CONECT 55 54 56 72 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 71 CONECT 59 58 60 CONECT 60 59 61 69 CONECT 61 60 62 CONECT 62 61 63 65 CONECT 63 62 64 CONECT 64 63 CONECT 65 62 66 67 CONECT 66 65 CONECT 67 65 68 69 CONECT 68 67 CONECT 69 67 60 70 CONECT 70 69 CONECT 71 58 72 CONECT 72 71 55 MASTER 0 0 0 0 0 0 0 0 72 0 154 0 END SMILES for NP0351134 (bletistroside P)CC(C)CC(CC(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1)(O[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1OC(=O)\C=C\C1=CC=CC=C1)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1 INCHI for NP0351134 (bletistroside P)InChI=1S/C49H62O23/c1-25(2)18-49(48(63)65-24-28-10-15-30(16-11-28)67-46-43(62)40(59)37(56)32(21-51)69-46,72-47-44(41(60)38(57)33(22-52)70-47)71-34(53)17-12-26-6-4-3-5-7-26)19-35(54)64-23-27-8-13-29(14-9-27)66-45-42(61)39(58)36(55)31(20-50)68-45/h3-17,25,31-33,36-47,50-52,55-62H,18-24H2,1-2H3/b17-12+/t31-,32-,33?,36-,37-,38?,39-,40-,41?,42-,43-,44?,45-,46-,47?,49?/m1/s1 3D Structure for NP0351134 (bletistroside P) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H62O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1019.0120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1018.36819 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1,4-bis[(4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[(2S,3R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1,4-bis[(4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[(2S,3R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(CC(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1)(O[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1OC(=O)\C=C\C1=CC=CC=C1)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H62O23/c1-25(2)18-49(48(63)65-24-28-10-15-30(16-11-28)67-46-43(62)40(59)37(56)32(21-51)69-46,72-47-44(41(60)38(57)33(22-52)70-47)71-34(53)17-12-26-6-4-3-5-7-26)19-35(54)64-23-27-8-13-29(14-9-27)66-45-42(61)39(58)36(55)31(20-50)68-45/h3-17,25,31-33,36-47,50-52,55-62H,18-24H2,1-2H3/b17-12+/t31-,32-,33?,36-,37-,38?,39-,40-,41?,42-,43-,44?,45-,46-,47?,49?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FRSYLFDXUBVCJF-KBPFOKBGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
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