Showing NP-Card for Cathedulin K 12 (NP0059563)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 04:47:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 04:47:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0059563 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cathedulin K 12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cathedulin K 12 is found in Catha edulis . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0059563 (Cathedulin K 12)
Mrv1652304282206472D
79 85 0 0 1 0 999 V2000
0.5608 -0.7316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7432 -1.4593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0846 -1.6814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6865 -1.0797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4004 -0.2656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4545 -0.0352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5463 0.7947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0684 1.3627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8596 1.0809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0312 0.2714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1301 0.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9973 0.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8372 1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 2.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6456 2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 3.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2126 3.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 1.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3743 2.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2587 1.9026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4553 2.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 1.4760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4074 2.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0897 1.3423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8735 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0423 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6436 -0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4546 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1095 -1.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 -1.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 -1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5152 -1.0769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3428 -0.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -1.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3429 0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 1.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 -0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7082 0.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 -0.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8514 1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6658 1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 2.5043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 3.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 3.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6706 -1.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8658 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4274 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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67 74 1 0 0 0 0
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1 76 1 1 0 0 0
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77 78 2 0 0 0 0
77 79 1 0 0 0 0
M END
3D MOL for NP0059563 (Cathedulin K 12)
RDKit 3D
141147 0 0 0 0 0 0 0 0999 V2000
2.5650 4.1386 -8.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 3.0828 -7.9364 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 2.5473 -6.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2329 3.0028 -5.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0345 2.4211 -4.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 1.3691 -4.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8973 0.6500 -2.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 -0.3478 -2.9736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 0.9651 -1.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 0.1879 -0.5526 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1914 -0.3952 0.1793 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3037 0.1596 1.6160 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6395 1.4518 1.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8524 1.8565 2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2274 3.2872 2.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6304 0.9820 2.7347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 -0.3448 2.1401 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9890 -1.6483 1.6853 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 -1.8283 0.6872 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2691 -2.3256 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5116 -2.7883 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7036 -4.0794 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 -5.1878 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 -6.1607 -0.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3434 -5.4778 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6624 -5.3250 2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 -4.8505 3.1313 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0940 -6.0382 3.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1325 1.0889 0.3082 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6033 2.3826 0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1541 6.4797 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
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50117 1 0
59121 1 0
57120 1 0
56119 1 0
55118 1 0
60122 1 6
65123 1 0
65124 1 0
65125 1 0
66126 1 0
66127 1 0
66128 1 0
69129 1 0
69130 1 0
69131 1 0
72132 1 0
72133 1 0
72134 1 0
73135 1 0
76136 1 0
76137 1 0
76138 1 0
79139 1 0
79140 1 0
79141 1 0
M END
3D SDF for NP0059563 (Cathedulin K 12)
Mrv1652304282206472D
79 85 0 0 1 0 999 V2000
0.5608 -0.7316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7432 -1.4593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0846 -1.6814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6865 -1.0797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4004 -0.2656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4545 -0.0352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5463 0.7947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0684 1.3627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8596 1.0809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0312 0.2714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1301 0.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9973 0.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8372 1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 2.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6456 2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 3.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2126 3.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 1.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3743 2.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2587 1.9026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4553 2.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 1.4760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4074 2.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0897 1.3423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8735 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0423 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6436 -0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4546 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1095 -1.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 -1.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 -1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5152 -1.0769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3428 -0.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -1.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3429 0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 1.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 -0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7082 0.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 -0.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8514 1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6658 1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 2.5043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 3.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 3.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6706 -1.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5571 -2.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 -2.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4929 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6410 -3.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1283 -1.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3466 -2.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8650 -3.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7104 -3.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8658 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2256 -2.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2849 -3.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0829 -3.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 -4.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2349 -3.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 -4.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5082 -5.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 -5.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1569 -4.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5801 -5.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1084 -6.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 -6.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8851 -7.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 -5.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 -6.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 -1.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 -1.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6436 -2.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 -2.2623 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
1 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
5 10 1 0 0 0 0
10 11 1 6 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
9 15 1 1 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
8 19 1 1 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 1 0 0 0
24 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
29 30 1 0 0 0 0
30 31 2 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
2 36 1 0 0 0 0
36 37 1 0 0 0 0
6 37 1 1 0 0 0
36 38 1 6 0 0 0
7 39 1 0 0 0 0
7 40 1 6 0 0 0
5 41 1 1 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
45 50 1 0 0 0 0
4 51 1 6 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
3 61 1 6 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
64 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
67 74 1 0 0 0 0
74 75 1 0 0 0 0
1 76 1 1 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
M END
> <DATABASE_ID>
NP0059563
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC=C(C(=O)O[C@H]2[C@H]3[C@@H](OC(C)=O)[C@]45O[C@@]3(C)COC(=O)C3=CC=CN=C3[C@H](C)[C@@H](C)C(=O)O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(=O)C3=CN=CC=C3)[C@H]2OC(=O)C(C)(C)OC(C)=O)[C@]5(C)O)C(OC)=C1OC
> <INCHI_IDENTIFIER>
InChI=1S/C54H62N2O23/c1-25-26(2)45(61)76-42-40(72-27(3)57)44(74-29(5)59)53(24-71-46(62)31-16-14-20-55-22-31)43(77-49(65)50(7,8)78-30(6)60)39(75-48(64)33-18-19-34(67-11)38(69-13)37(33)68-12)35-41(73-28(4)58)54(53,52(42,10)66)79-51(35,9)23-70-47(63)32-17-15-21-56-36(25)32/h14-22,25-26,35,39-44,66H,23-24H2,1-13H3/t25-,26-,35+,39+,40+,41?,42-,43+,44-,51+,52+,53-,54-/m1/s1
> <INCHI_KEY>
AFJODGVFFQTKRS-DNMCUZFDSA-N
> <FORMULA>
C54H62N2O23
> <MOLECULAR_WEIGHT>
1107.081
> <EXACT_MASS>
1106.374336264
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
109.34735536469357
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1R,3R,13R,14R,17R,18R,19S,20R,21R,22S,23S,24R,25S)-18,19,24-tris(acetyloxy)-21-{[2-(acetyloxy)-2-methylpropanoyl]oxy}-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(2,3,4-trimethoxybenzoyloxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl pyridine-3-carboxylate
> <ALOGPS_LOGP>
3.12
> <JCHEM_LOGP>
2.800091240333333
> <ALOGPS_LOGS>
-4.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.73527613488642
> <JCHEM_PKA_STRONGEST_BASIC>
3.334033739203583
> <JCHEM_POLAR_SURFACE_AREA>
319.63000000000005
> <JCHEM_REFRACTIVITY>
261.4312
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3R,13R,14R,17R,18R,19S,20R,21R,22S,23S,24R,25S)-18,19,24-tris(acetyloxy)-21-{[2-(acetyloxy)-2-methylpropanoyl]oxy}-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(2,3,4-trimethoxybenzoyloxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl pyridine-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0059563 (Cathedulin K 12)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 1.047 -1.366 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.387 -2.724 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.158 -3.139 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.281 -2.015 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.747 -0.496 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.848 -0.066 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.020 1.483 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.128 2.544 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.605 2.018 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.925 0.507 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.976 0.424 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -5.864 0.988 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -7.462 0.376 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -7.163 2.007 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.270 3.777 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.205 5.545 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.023 6.975 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.397 6.974 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 1.105 3.542 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 2.660 3.794 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 2.565 5.413 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 4.216 3.551 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.583 5.139 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.570 2.755 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.361 4.177 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.486 1.479 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 7.634 2.506 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 9.097 2.025 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.412 0.518 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.264 -0.509 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.801 -0.028 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.449 -1.588 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 7.671 -2.659 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 5.503 -2.837 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 3.967 -3.124 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.828 -2.010 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 2.507 -0.398 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 2.744 -3.641 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.507 0.757 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 2.346 2.257 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.509 -0.226 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.189 1.324 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.798 1.464 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.684 -0.054 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.323 2.990 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.843 3.235 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 -7.390 4.675 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 -6.417 5.868 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.897 5.623 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.350 4.183 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -3.118 -2.840 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -4.773 -3.811 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.883 -5.336 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.520 -4.305 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.796 -5.881 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.706 -3.215 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -8.114 -5.043 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -9.081 -6.394 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -10.659 -6.681 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -9.083 -8.011 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 0.421 -4.799 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 0.532 -6.515 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 2.021 -7.197 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.794 -7.576 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.305 -7.282 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.316 -8.443 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.815 -9.900 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.304 -10.194 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.293 -9.033 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 1.083 -9.949 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 2.069 -11.230 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.078 -11.840 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.652 -13.339 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -4.012 -11.066 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -5.584 -11.408 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -0.323 -1.960 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -1.427 -3.274 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.201 -4.750 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -2.665 -4.223 0.000 0.00 0.00 C+0 CONECT 1 2 6 76 CONECT 2 1 3 36 CONECT 3 2 4 61 CONECT 4 3 5 51 CONECT 5 4 6 10 41 CONECT 6 5 1 7 37 CONECT 7 6 8 39 40 CONECT 8 7 9 19 CONECT 9 8 10 15 CONECT 10 9 5 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 CONECT 15 9 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 CONECT 19 8 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 31 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 26 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 CONECT 36 35 2 37 38 CONECT 37 36 6 CONECT 38 36 CONECT 39 7 CONECT 40 7 CONECT 41 5 42 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 50 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 45 CONECT 51 4 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 57 CONECT 55 54 CONECT 56 54 CONECT 57 54 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 CONECT 61 3 62 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 69 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 74 CONECT 68 67 69 72 CONECT 69 68 64 70 CONECT 70 69 71 CONECT 71 70 CONECT 72 68 73 CONECT 73 72 CONECT 74 67 75 CONECT 75 74 CONECT 76 1 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 MASTER 0 0 0 0 0 0 0 0 79 0 170 0 END SMILES for NP0059563 (Cathedulin K 12)COC1=CC=C(C(=O)O[C@H]2[C@H]3[C@@H](OC(C)=O)[C@]45O[C@@]3(C)COC(=O)C3=CC=CN=C3[C@H](C)[C@@H](C)C(=O)O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(=O)C3=CN=CC=C3)[C@H]2OC(=O)C(C)(C)OC(C)=O)[C@]5(C)O)C(OC)=C1OC INCHI for NP0059563 (Cathedulin K 12)InChI=1S/C54H62N2O23/c1-25-26(2)45(61)76-42-40(72-27(3)57)44(74-29(5)59)53(24-71-46(62)31-16-14-20-55-22-31)43(77-49(65)50(7,8)78-30(6)60)39(75-48(64)33-18-19-34(67-11)38(69-13)37(33)68-12)35-41(73-28(4)58)54(53,52(42,10)66)79-51(35,9)23-70-47(63)32-17-15-21-56-36(25)32/h14-22,25-26,35,39-44,66H,23-24H2,1-13H3/t25-,26-,35+,39+,40+,41?,42-,43+,44-,51+,52+,53-,54-/m1/s1 3D Structure for NP0059563 (Cathedulin K 12) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H62N2O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1107.0810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1106.37434 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1R,3R,13R,14R,17R,18R,19S,20R,21R,22S,23S,24R,25S)-18,19,24-tris(acetyloxy)-21-{[2-(acetyloxy)-2-methylpropanoyl]oxy}-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(2,3,4-trimethoxybenzoyloxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl pyridine-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1R,3R,13R,14R,17R,18R,19S,20R,21R,22S,23S,24R,25S)-18,19,24-tris(acetyloxy)-21-{[2-(acetyloxy)-2-methylpropanoyl]oxy}-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(2,3,4-trimethoxybenzoyloxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl pyridine-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC=C(C(=O)O[C@H]2[C@H]3[C@@H](OC(C)=O)[C@]45O[C@@]3(C)COC(=O)C3=CC=CN=C3[C@H](C)[C@@H](C)C(=O)O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(=O)C3=CN=CC=C3)[C@H]2OC(=O)C(C)(C)OC(C)=O)[C@]5(C)O)C(OC)=C1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H62N2O23/c1-25-26(2)45(61)76-42-40(72-27(3)57)44(74-29(5)59)53(24-71-46(62)31-16-14-20-55-22-31)43(77-49(65)50(7,8)78-30(6)60)39(75-48(64)33-18-19-34(67-11)38(69-13)37(33)68-12)35-41(73-28(4)58)54(53,52(42,10)66)79-51(35,9)23-70-47(63)32-17-15-21-56-36(25)32/h14-22,25-26,35,39-44,66H,23-24H2,1-13H3/t25-,26-,35+,39+,40+,41?,42-,43+,44-,51+,52+,53-,54-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AFJODGVFFQTKRS-DNMCUZFDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
