Showing NP-Card for 6'-O-beta-D-apiofuranosylcalleryanin (NP0025333)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:28:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025333 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 6'-O-beta-D-apiofuranosylcalleryanin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6'-O-beta-D-apiofuranosylcalleryanin is found in Strychnos axillaris. 6'-O-beta-D-apiofuranosylcalleryanin was first documented in 2008 (Itoh, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0025333 (6'-O-beta-D-apiofuranosylcalleryanin)
Mrv1652306192119283D
56 58 0 0 0 0 999 V2000
-3.3741 -0.1686 4.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 -1.2140 3.9940 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5005 -0.7803 2.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 0.1736 3.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 0.5930 2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 0.0767 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 0.4628 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 1.4773 -0.8913 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0681 0.8573 -1.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 1.8463 -2.8592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5220 1.1367 -3.9089 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6141 0.4962 -3.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 -0.9237 -3.3306 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8934 -1.3600 -4.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0809 -2.1657 -4.5741 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7495 -1.8699 -3.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5899 -0.7058 -3.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6310 -3.0231 -2.7538 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7360 -3.1677 -3.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 -1.5520 -2.3425 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0218 -2.7497 -1.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 2.6780 -3.5167 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0831 3.7040 -4.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 3.3246 -2.4334 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4368 3.9854 -3.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 2.2830 -1.4343 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5371 2.9584 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 -0.8790 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 -1.4267 -0.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 -1.3049 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 0.3664 3.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0315 -2.0939 3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 -1.4784 4.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4263 0.5883 4.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 1.3165 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0444 2.1371 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 2.4877 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 0.4215 -4.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9549 1.8639 -4.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5416 -1.2699 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7162 -1.9248 -5.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 -3.2110 -4.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3808 -1.0166 -3.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0913 -3.9743 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0463 -2.8014 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2864 -3.8902 -3.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8182 -0.8663 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2350 -2.4650 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0843 2.0395 -4.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 4.2717 -4.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 4.1146 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 4.2631 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 1.6177 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8319 2.2624 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 -0.9048 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 -2.0459 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
22 10 1 0 0 0 0
28 30 1 0 0 0 0
10 9 1 0 0 0 0
30 3 2 0 0 0 0
9 8 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
6 7 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
11 12 1 0 0 0 0
8 26 1 0 0 0 0
16 20 1 0 0 0 0
20 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
16 18 1 0 0 0 0
20 21 1 0 0 0 0
13 12 1 0 0 0 0
26 24 1 0 0 0 0
18 19 1 0 0 0 0
5 6 1 0 0 0 0
3 2 1 0 0 0 0
24 22 1 0 0 0 0
2 1 1 0 0 0 0
6 28 2 0 0 0 0
28 29 1 0 0 0 0
8 7 1 0 0 0 0
10 11 1 0 0 0 0
8 36 1 1 0 0 0
22 49 1 6 0 0 0
23 50 1 0 0 0 0
24 51 1 1 0 0 0
25 52 1 0 0 0 0
26 53 1 6 0 0 0
27 54 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
10 37 1 1 0 0 0
5 35 1 0 0 0 0
30 56 1 0 0 0 0
4 34 1 0 0 0 0
20 47 1 1 0 0 0
13 40 1 1 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
21 48 1 0 0 0 0
19 46 1 0 0 0 0
2 32 1 0 0 0 0
2 33 1 0 0 0 0
1 31 1 0 0 0 0
29 55 1 0 0 0 0
M END
3D MOL for NP0025333 (6'-O-beta-D-apiofuranosylcalleryanin)
RDKit 3D
56 58 0 0 0 0 0 0 0 0999 V2000
-3.3741 -0.1686 4.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 -1.2140 3.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 -0.7803 2.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 0.1736 3.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 0.5930 2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 0.0767 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 0.4628 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 1.4773 -0.8913 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0681 0.8573 -1.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 1.8463 -2.8592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5220 1.1367 -3.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6141 0.4962 -3.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 -0.9237 -3.3306 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8934 -1.3600 -4.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0809 -2.1657 -4.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7495 -1.8699 -3.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5899 -0.7058 -3.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6310 -3.0231 -2.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7360 -3.1677 -3.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 -1.5520 -2.3425 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0218 -2.7497 -1.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 2.6780 -3.5167 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0831 3.7040 -4.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 3.3246 -2.4334 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4368 3.9854 -3.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 2.2830 -1.4343 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5371 2.9584 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 -0.8790 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 -1.4267 -0.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 -1.3049 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 0.3664 3.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0315 -2.0939 3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 -1.4784 4.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4263 0.5883 4.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 1.3165 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0444 2.1371 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 2.4877 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 0.4215 -4.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9549 1.8639 -4.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5416 -1.2699 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7162 -1.9248 -5.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 -3.2110 -4.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3808 -1.0166 -3.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0913 -3.9743 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0463 -2.8014 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2864 -3.8902 -3.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8182 -0.8663 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2350 -2.4650 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0843 2.0395 -4.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 4.2717 -4.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 4.1146 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 4.2631 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 1.6177 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8319 2.2624 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 -0.9048 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 -2.0459 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
22 10 1 0
28 30 1 0
10 9 1 0
30 3 2 0
9 8 1 0
3 4 1 0
4 5 2 0
6 7 1 0
22 23 1 0
24 25 1 0
26 27 1 0
11 12 1 0
8 26 1 0
16 20 1 0
20 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 6
16 18 1 0
20 21 1 0
13 12 1 0
26 24 1 0
18 19 1 0
5 6 1 0
3 2 1 0
24 22 1 0
2 1 1 0
6 28 2 0
28 29 1 0
8 7 1 0
10 11 1 0
8 36 1 1
22 49 1 6
23 50 1 0
24 51 1 1
25 52 1 0
26 53 1 6
27 54 1 0
11 38 1 0
11 39 1 0
10 37 1 1
5 35 1 0
30 56 1 0
4 34 1 0
20 47 1 1
13 40 1 1
15 41 1 0
15 42 1 0
17 43 1 0
18 44 1 0
18 45 1 0
21 48 1 0
19 46 1 0
2 32 1 0
2 33 1 0
1 31 1 0
29 55 1 0
M END
3D SDF for NP0025333 (6'-O-beta-D-apiofuranosylcalleryanin)
Mrv1652306192119283D
56 58 0 0 0 0 999 V2000
-3.3741 -0.1686 4.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 -1.2140 3.9940 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5005 -0.7803 2.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 0.1736 3.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 0.5930 2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 0.0767 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 0.4628 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 1.4773 -0.8913 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0681 0.8573 -1.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 1.8463 -2.8592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5220 1.1367 -3.9089 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6141 0.4962 -3.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 -0.9237 -3.3306 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8934 -1.3600 -4.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0809 -2.1657 -4.5741 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7495 -1.8699 -3.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5899 -0.7058 -3.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6310 -3.0231 -2.7538 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7360 -3.1677 -3.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 -1.5520 -2.3425 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0218 -2.7497 -1.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 2.6780 -3.5167 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0831 3.7040 -4.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 3.3246 -2.4334 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4368 3.9854 -3.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 2.2830 -1.4343 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5371 2.9584 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 -0.8790 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 -1.4267 -0.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 -1.3049 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 0.3664 3.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0315 -2.0939 3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 -1.4784 4.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4263 0.5883 4.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 1.3165 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0444 2.1371 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 2.4877 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 0.4215 -4.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9549 1.8639 -4.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5416 -1.2699 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7162 -1.9248 -5.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 -3.2110 -4.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3808 -1.0166 -3.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0913 -3.9743 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0463 -2.8014 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2864 -3.8902 -3.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8182 -0.8663 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2350 -2.4650 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0843 2.0395 -4.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 4.2717 -4.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 4.1146 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 4.2631 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 1.6177 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8319 2.2624 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 -0.9048 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 -2.0459 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
22 10 1 0 0 0 0
28 30 1 0 0 0 0
10 9 1 0 0 0 0
30 3 2 0 0 0 0
9 8 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
6 7 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
11 12 1 0 0 0 0
8 26 1 0 0 0 0
16 20 1 0 0 0 0
20 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
16 18 1 0 0 0 0
20 21 1 0 0 0 0
13 12 1 0 0 0 0
26 24 1 0 0 0 0
18 19 1 0 0 0 0
5 6 1 0 0 0 0
3 2 1 0 0 0 0
24 22 1 0 0 0 0
2 1 1 0 0 0 0
6 28 2 0 0 0 0
28 29 1 0 0 0 0
8 7 1 0 0 0 0
10 11 1 0 0 0 0
8 36 1 1 0 0 0
22 49 1 6 0 0 0
23 50 1 0 0 0 0
24 51 1 1 0 0 0
25 52 1 0 0 0 0
26 53 1 6 0 0 0
27 54 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
10 37 1 1 0 0 0
5 35 1 0 0 0 0
30 56 1 0 0 0 0
4 34 1 0 0 0 0
20 47 1 1 0 0 0
13 40 1 1 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
21 48 1 0 0 0 0
19 46 1 0 0 0 0
2 32 1 0 0 0 0
2 33 1 0 0 0 0
1 31 1 0 0 0 0
29 55 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025333
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C([H])C(=C1[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C18H26O12/c19-4-8-1-2-10(9(21)3-8)29-16-14(24)13(23)12(22)11(30-16)5-27-17-15(25)18(26,6-20)7-28-17/h1-3,11-17,19-26H,4-7H2/t11-,12-,13+,14-,15+,16-,17-,18+/m1/s1
> <INCHI_KEY>
CADAXVRWMWSEQX-IRLPNBRMSA-N
> <FORMULA>
C18H26O12
> <MOLECULAR_WEIGHT>
434.394
> <EXACT_MASS>
434.142426277
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
41.86968710866651
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.86
> <JCHEM_LOGP>
-2.945801747999999
> <ALOGPS_LOGS>
-1.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.704531210286085
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.650777432467793
> <JCHEM_PKA_STRONGEST_BASIC>
-2.822846158890189
> <JCHEM_POLAR_SURFACE_AREA>
198.76
> <JCHEM_REFRACTIVITY>
95.65030000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.91e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025333 (6'-O-beta-D-apiofuranosylcalleryanin)
RDKit 3D
56 58 0 0 0 0 0 0 0 0999 V2000
-3.3741 -0.1686 4.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 -1.2140 3.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 -0.7803 2.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 0.1736 3.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 0.5930 2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 0.0767 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 0.4628 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 1.4773 -0.8913 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0681 0.8573 -1.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 1.8463 -2.8592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5220 1.1367 -3.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6141 0.4962 -3.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 -0.9237 -3.3306 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8934 -1.3600 -4.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0809 -2.1657 -4.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7495 -1.8699 -3.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5899 -0.7058 -3.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6310 -3.0231 -2.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7360 -3.1677 -3.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 -1.5520 -2.3425 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0218 -2.7497 -1.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 2.6780 -3.5167 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0831 3.7040 -4.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 3.3246 -2.4334 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4368 3.9854 -3.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 2.2830 -1.4343 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5371 2.9584 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 -0.8790 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 -1.4267 -0.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 -1.3049 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 0.3664 3.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0315 -2.0939 3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 -1.4784 4.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4263 0.5883 4.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 1.3165 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0444 2.1371 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 2.4877 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 0.4215 -4.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9549 1.8639 -4.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5416 -1.2699 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7162 -1.9248 -5.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 -3.2110 -4.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3808 -1.0166 -3.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0913 -3.9743 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0463 -2.8014 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2864 -3.8902 -3.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8182 -0.8663 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2350 -2.4650 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0843 2.0395 -4.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 4.2717 -4.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 4.1146 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 4.2631 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 1.6177 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8319 2.2624 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 -0.9048 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 -2.0459 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
22 10 1 0
28 30 1 0
10 9 1 0
30 3 2 0
9 8 1 0
3 4 1 0
4 5 2 0
6 7 1 0
22 23 1 0
24 25 1 0
26 27 1 0
11 12 1 0
8 26 1 0
16 20 1 0
20 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 6
16 18 1 0
20 21 1 0
13 12 1 0
26 24 1 0
18 19 1 0
5 6 1 0
3 2 1 0
24 22 1 0
2 1 1 0
6 28 2 0
28 29 1 0
8 7 1 0
10 11 1 0
8 36 1 1
22 49 1 6
23 50 1 0
24 51 1 1
25 52 1 0
26 53 1 6
27 54 1 0
11 38 1 0
11 39 1 0
10 37 1 1
5 35 1 0
30 56 1 0
4 34 1 0
20 47 1 1
13 40 1 1
15 41 1 0
15 42 1 0
17 43 1 0
18 44 1 0
18 45 1 0
21 48 1 0
19 46 1 0
2 32 1 0
2 33 1 0
1 31 1 0
29 55 1 0
M END
PDB for NP0025333 (6'-O-beta-D-apiofuranosylcalleryanin)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 O UNK 0 -3.374 -0.169 4.289 0.00 0.00 O+0 HETATM 2 C UNK 0 -2.458 -1.214 3.994 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.500 -0.780 2.917 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.508 0.174 3.201 0.00 0.00 C+0 HETATM 5 C UNK 0 0.382 0.593 2.209 0.00 0.00 C+0 HETATM 6 C UNK 0 0.266 0.077 0.922 0.00 0.00 C+0 HETATM 7 O UNK 0 1.176 0.463 -0.027 0.00 0.00 O+0 HETATM 8 C UNK 0 0.630 1.477 -0.891 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.068 0.857 -1.980 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.654 1.846 -2.859 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.522 1.137 -3.909 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.614 0.496 -3.241 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.558 -0.924 -3.331 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.893 -1.360 -4.656 0.00 0.00 O+0 HETATM 15 C UNK 0 -4.081 -2.166 -4.574 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.750 -1.870 -3.235 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.590 -0.706 -3.363 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.631 -3.023 -2.754 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.736 -3.168 -3.656 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.560 -1.552 -2.342 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.022 -2.750 -1.759 0.00 0.00 O+0 HETATM 22 C UNK 0 0.457 2.678 -3.517 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.083 3.704 -4.349 0.00 0.00 O+0 HETATM 24 C UNK 0 1.325 3.325 -2.433 0.00 0.00 C+0 HETATM 25 O UNK 0 2.437 3.985 -3.059 0.00 0.00 O+0 HETATM 26 C UNK 0 1.824 2.283 -1.434 0.00 0.00 C+0 HETATM 27 O UNK 0 2.537 2.958 -0.386 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.710 -0.879 0.637 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.824 -1.427 -0.610 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.595 -1.305 1.621 0.00 0.00 C+0 HETATM 31 H UNK 0 -3.478 0.366 3.483 0.00 0.00 H+0 HETATM 32 H UNK 0 -3.031 -2.094 3.684 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.916 -1.478 4.907 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.426 0.588 4.205 0.00 0.00 H+0 HETATM 35 H UNK 0 1.155 1.317 2.449 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.044 2.137 -0.325 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.316 2.488 -2.261 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.926 0.422 -4.489 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.955 1.864 -4.603 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.542 -1.270 -3.116 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.716 -1.925 -5.432 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.762 -3.211 -4.651 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.381 -1.017 -3.847 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.091 -3.974 -2.715 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.046 -2.801 -1.765 0.00 0.00 H+0 HETATM 46 H UNK 0 -7.286 -3.890 -3.304 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.818 -0.866 -1.528 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.235 -2.465 -1.243 0.00 0.00 H+0 HETATM 49 H UNK 0 1.084 2.039 -4.151 0.00 0.00 H+0 HETATM 50 H UNK 0 0.677 4.272 -4.591 0.00 0.00 H+0 HETATM 51 H UNK 0 0.764 4.115 -1.918 0.00 0.00 H+0 HETATM 52 H UNK 0 3.019 4.263 -2.322 0.00 0.00 H+0 HETATM 53 H UNK 0 2.547 1.618 -1.923 0.00 0.00 H+0 HETATM 54 H UNK 0 2.832 2.262 0.233 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.219 -0.905 -1.182 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.352 -2.046 1.377 0.00 0.00 H+0 CONECT 1 2 31 CONECT 2 3 1 32 33 CONECT 3 30 4 2 CONECT 4 3 5 34 CONECT 5 4 6 35 CONECT 6 7 5 28 CONECT 7 6 8 CONECT 8 9 26 7 36 CONECT 9 10 8 CONECT 10 22 9 11 37 CONECT 11 12 10 38 39 CONECT 12 11 13 CONECT 13 20 14 12 40 CONECT 14 13 15 CONECT 15 14 16 41 42 CONECT 16 20 15 17 18 CONECT 17 16 43 CONECT 18 16 19 44 45 CONECT 19 18 46 CONECT 20 16 13 21 47 CONECT 21 20 48 CONECT 22 10 23 24 49 CONECT 23 22 50 CONECT 24 25 26 22 51 CONECT 25 24 52 CONECT 26 27 8 24 53 CONECT 27 26 54 CONECT 28 30 6 29 CONECT 29 28 55 CONECT 30 28 3 56 CONECT 31 1 CONECT 32 2 CONECT 33 2 CONECT 34 4 CONECT 35 5 CONECT 36 8 CONECT 37 10 CONECT 38 11 CONECT 39 11 CONECT 40 13 CONECT 41 15 CONECT 42 15 CONECT 43 17 CONECT 44 18 CONECT 45 18 CONECT 46 19 CONECT 47 20 CONECT 48 21 CONECT 49 22 CONECT 50 23 CONECT 51 24 CONECT 52 25 CONECT 53 26 CONECT 54 27 CONECT 55 29 CONECT 56 30 MASTER 0 0 0 0 0 0 0 0 56 0 116 0 END SMILES for NP0025333 (6'-O-beta-D-apiofuranosylcalleryanin)[H]OC1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C([H])C(=C1[H])C([H])([H])O[H] INCHI for NP0025333 (6'-O-beta-D-apiofuranosylcalleryanin)InChI=1S/C18H26O12/c19-4-8-1-2-10(9(21)3-8)29-16-14(24)13(23)12(22)11(30-16)5-27-17-15(25)18(26,6-20)7-28-17/h1-3,11-17,19-26H,4-7H2/t11-,12-,13+,14-,15+,16-,17-,18+/m1/s1 3D Structure for NP0025333 (6'-O-beta-D-apiofuranosylcalleryanin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C18H26O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 434.3940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 434.14243 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4S,5R,6S)-2-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4S,5R,6S)-2-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C([H])C(=C1[H])C([H])([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C18H26O12/c19-4-8-1-2-10(9(21)3-8)29-16-14(24)13(23)12(22)11(30-16)5-27-17-15(25)18(26,6-20)7-28-17/h1-3,11-17,19-26H,4-7H2/t11-,12-,13+,14-,15+,16-,17-,18+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CADAXVRWMWSEQX-IRLPNBRMSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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