Showing NP-Card for senedensiscin A (NP0042770)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:20:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042770 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | senedensiscin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | senedensiscin A is found in Senecio densiserratus. senedensiscin A was first documented in 2013 (Chen, J.-J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042770 (senedensiscin A)Mrv1652306212102203D 84 86 0 0 0 0 999 V2000 5.7562 5.9508 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 4.5532 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 3.5236 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 2.1764 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 3.6498 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 4.3059 -1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 2.8992 0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 2.9444 -0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5429 2.3272 0.8253 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7100 3.1794 1.0873 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4543 3.4079 -0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 4.3722 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 4.4429 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 5.0882 0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 0.9425 0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 0.5842 -0.6906 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7079 0.4988 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -0.8399 -0.3772 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2605 -1.6542 -1.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2435 -1.1202 -2.8135 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9831 -1.8183 -4.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 0.3907 -3.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 -3.1132 -1.3219 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9163 -3.2308 -0.5368 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9636 -2.3337 0.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0295 -3.0003 1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -2.3028 1.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8095 -3.6000 1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6098 -1.3043 2.4293 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1865 0.1030 2.0308 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7569 0.1910 1.4642 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7222 0.1786 2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 1.4944 0.8596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5569 -0.8693 0.3441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1559 1.5069 -1.8453 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2925 0.7542 -3.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 2.1596 -1.5474 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7977 3.0156 -2.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3791 6.1027 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7224 6.2056 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 6.6576 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 4.3883 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 2.1106 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 1.9669 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 1.3901 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 4.0027 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 2.3170 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 2.6696 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 4.1390 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 3.4841 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 4.7058 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9804 5.2142 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 -0.4109 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 -1.3177 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -1.6551 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -1.3592 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -1.4308 -4.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 -2.8954 -4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -1.6564 -4.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 0.6638 -3.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 0.9505 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 0.7314 -3.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 -3.7538 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -3.5237 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 -2.9778 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 -4.2841 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -2.9095 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 -4.0745 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -2.6003 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1041 -2.0282 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 -3.5470 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6658 -1.2935 2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 -1.6320 3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2974 0.7807 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 0.4804 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 -0.6445 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 1.1056 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 0.1355 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 1.4762 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -0.5507 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 2.2595 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 1.3766 -3.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 1.3982 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 3.5841 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 34 80 1 6 0 0 0 25 24 1 0 0 0 0 18 17 1 0 0 0 0 34 18 1 0 0 0 0 19 20 1 0 0 0 0 18 19 1 0 0 0 0 31 33 1 6 0 0 0 19 23 1 0 0 0 0 31 32 1 0 0 0 0 23 24 1 0 0 0 0 20 21 1 0 0 0 0 34 25 1 0 0 0 0 20 22 1 0 0 0 0 7 5 1 0 0 0 0 27 28 1 0 0 0 0 3 4 1 0 0 0 0 3 2 2 0 0 0 0 2 1 1 0 0 0 0 2 42 1 0 0 0 0 34 31 1 0 0 0 0 25 27 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 16 35 1 0 0 0 0 35 37 1 0 0 0 0 37 8 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 8 7 1 0 0 0 0 37 38 1 0 0 0 0 35 36 1 0 0 0 0 30 31 1 0 0 0 0 10 11 1 0 0 0 0 5 3 1 0 0 0 0 11 12 1 0 0 0 0 25 26 1 1 0 0 0 12 13 1 0 0 0 0 5 6 2 0 0 0 0 12 14 2 0 0 0 0 9 10 1 0 0 0 0 16 17 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 18 54 1 1 0 0 0 19 55 1 6 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 27 70 1 6 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 20 56 1 1 0 0 0 33 79 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 28 71 1 0 0 0 0 16 53 1 6 0 0 0 8 46 1 6 0 0 0 37 83 1 1 0 0 0 38 84 1 0 0 0 0 35 81 1 6 0 0 0 36 82 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 9 47 1 1 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 M END 3D MOL for NP0042770 (senedensiscin A)RDKit 3D 84 86 0 0 0 0 0 0 0 0999 V2000 5.7562 5.9508 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 4.5532 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 3.5236 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 2.1764 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 3.6498 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 4.3059 -1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 2.8992 0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 2.9444 -0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5429 2.3272 0.8253 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7100 3.1794 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 3.4079 -0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 4.3722 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 4.4429 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 5.0882 0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 0.9425 0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 0.5842 -0.6906 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7079 0.4988 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -0.8399 -0.3772 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2605 -1.6542 -1.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2435 -1.1202 -2.8135 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9831 -1.8183 -4.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 0.3907 -3.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 -3.1132 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9163 -3.2308 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 -2.3337 0.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0295 -3.0003 1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -2.3028 1.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8095 -3.6000 1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6098 -1.3043 2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 0.1030 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7569 0.1910 1.4642 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7222 0.1786 2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 1.4944 0.8596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5569 -0.8693 0.3441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1559 1.5069 -1.8453 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2925 0.7542 -3.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 2.1596 -1.5474 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7977 3.0156 -2.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3791 6.1027 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7224 6.2056 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 6.6576 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 4.3883 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 2.1106 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 1.9669 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 1.3901 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 4.0027 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 2.3170 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 2.6696 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 4.1390 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 3.4841 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 4.7058 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9804 5.2142 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 -0.4109 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 -1.3177 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -1.6551 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -1.3592 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -1.4308 -4.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 -2.8954 -4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -1.6564 -4.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 0.6638 -3.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 0.9505 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 0.7314 -3.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 -3.7538 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -3.5237 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 -2.9778 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 -4.2841 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -2.9095 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 -4.0745 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -2.6003 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1041 -2.0282 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 -3.5470 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6658 -1.2935 2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 -1.6320 3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2974 0.7807 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 0.4804 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 -0.6445 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 1.1056 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 0.1355 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 1.4762 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -0.5507 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 2.2595 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 1.3766 -3.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 1.3982 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 3.5841 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 34 80 1 6 25 24 1 0 18 17 1 0 34 18 1 0 19 20 1 0 18 19 1 0 31 33 1 6 19 23 1 0 31 32 1 0 23 24 1 0 20 21 1 0 34 25 1 0 20 22 1 0 7 5 1 0 27 28 1 0 3 4 1 0 3 2 2 0 2 1 1 0 2 42 1 0 34 31 1 0 25 27 1 0 27 29 1 0 29 30 1 0 16 35 1 0 35 37 1 0 37 8 1 0 8 9 1 0 9 15 1 0 15 16 1 0 8 7 1 0 37 38 1 0 35 36 1 0 30 31 1 0 10 11 1 0 5 3 1 0 11 12 1 0 25 26 1 1 12 13 1 0 5 6 2 0 12 14 2 0 9 10 1 0 16 17 1 0 4 43 1 0 4 44 1 0 4 45 1 0 1 39 1 0 1 40 1 0 1 41 1 0 18 54 1 1 19 55 1 6 23 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 27 70 1 6 29 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 26 67 1 0 26 68 1 0 26 69 1 0 20 56 1 1 33 79 1 0 32 76 1 0 32 77 1 0 32 78 1 0 21 57 1 0 21 58 1 0 21 59 1 0 22 60 1 0 22 61 1 0 22 62 1 0 28 71 1 0 16 53 1 6 8 46 1 6 37 83 1 1 38 84 1 0 35 81 1 6 36 82 1 0 10 48 1 0 10 49 1 0 9 47 1 1 13 50 1 0 13 51 1 0 13 52 1 0 M END 3D SDF for NP0042770 (senedensiscin A)Mrv1652306212102203D 84 86 0 0 0 0 999 V2000 5.7562 5.9508 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 4.5532 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 3.5236 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 2.1764 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 3.6498 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 4.3059 -1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 2.8992 0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 2.9444 -0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5429 2.3272 0.8253 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7100 3.1794 1.0873 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4543 3.4079 -0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 4.3722 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 4.4429 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 5.0882 0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 0.9425 0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 0.5842 -0.6906 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7079 0.4988 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -0.8399 -0.3772 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2605 -1.6542 -1.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2435 -1.1202 -2.8135 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9831 -1.8183 -4.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 0.3907 -3.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 -3.1132 -1.3219 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9163 -3.2308 -0.5368 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9636 -2.3337 0.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0295 -3.0003 1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -2.3028 1.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8095 -3.6000 1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6098 -1.3043 2.4293 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1865 0.1030 2.0308 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7569 0.1910 1.4642 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7222 0.1786 2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 1.4944 0.8596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5569 -0.8693 0.3441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1559 1.5069 -1.8453 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2925 0.7542 -3.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 2.1596 -1.5474 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7977 3.0156 -2.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3791 6.1027 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7224 6.2056 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 6.6576 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 4.3883 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 2.1106 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 1.9669 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 1.3901 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 4.0027 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 2.3170 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 2.6696 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 4.1390 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 3.4841 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 4.7058 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9804 5.2142 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 -0.4109 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 -1.3177 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -1.6551 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -1.3592 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -1.4308 -4.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 -2.8954 -4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -1.6564 -4.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 0.6638 -3.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 0.9505 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 0.7314 -3.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 -3.7538 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -3.5237 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 -2.9778 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 -4.2841 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -2.9095 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 -4.0745 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -2.6003 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1041 -2.0282 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 -3.5470 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6658 -1.2935 2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 -1.6320 3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2974 0.7807 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 0.4804 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 -0.6445 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 1.1056 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 0.1355 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 1.4762 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -0.5507 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 2.2595 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 1.3766 -3.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 1.3982 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 3.5841 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 34 80 1 6 0 0 0 25 24 1 0 0 0 0 18 17 1 0 0 0 0 34 18 1 0 0 0 0 19 20 1 0 0 0 0 18 19 1 0 0 0 0 31 33 1 6 0 0 0 19 23 1 0 0 0 0 31 32 1 0 0 0 0 23 24 1 0 0 0 0 20 21 1 0 0 0 0 34 25 1 0 0 0 0 20 22 1 0 0 0 0 7 5 1 0 0 0 0 27 28 1 0 0 0 0 3 4 1 0 0 0 0 3 2 2 0 0 0 0 2 1 1 0 0 0 0 2 42 1 0 0 0 0 34 31 1 0 0 0 0 25 27 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 16 35 1 0 0 0 0 35 37 1 0 0 0 0 37 8 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 8 7 1 0 0 0 0 37 38 1 0 0 0 0 35 36 1 0 0 0 0 30 31 1 0 0 0 0 10 11 1 0 0 0 0 5 3 1 0 0 0 0 11 12 1 0 0 0 0 25 26 1 1 0 0 0 12 13 1 0 0 0 0 5 6 2 0 0 0 0 12 14 2 0 0 0 0 9 10 1 0 0 0 0 16 17 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 18 54 1 1 0 0 0 19 55 1 6 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 27 70 1 6 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 20 56 1 1 0 0 0 33 79 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 28 71 1 0 0 0 0 16 53 1 6 0 0 0 8 46 1 6 0 0 0 37 83 1 1 0 0 0 38 84 1 0 0 0 0 35 81 1 6 0 0 0 36 82 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 9 47 1 1 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 M END > <DATABASE_ID> NP0042770 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]2([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H46O10/c1-8-15(4)25(33)37-23-18(13-35-16(5)29)36-26(21(32)20(23)31)38-22-17(14(2)3)9-11-27(6)19(30)10-12-28(7,34)24(22)27/h8,14,17-24,26,30-32,34H,9-13H2,1-7H3/b15-8-/t17-,18+,19-,20+,21+,22+,23+,24-,26-,27+,28-/m0/s1 > <INCHI_KEY> HWIOSORLDFPLOQ-VQVKWFPBSA-N > <FORMULA> C28H46O10 > <MOLECULAR_WEIGHT> 542.666 > <EXACT_MASS> 542.309097681 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 58.454192844821684 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,4R,5R,6R)-6-{[(1R,2S,4aS,5S,8S,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-(propan-2-yl)-decahydronaphthalen-1-yl]oxy}-2-[(acetyloxy)methyl]-4,5-dihydroxyoxan-3-yl (2Z)-2-methylbut-2-enoate > <ALOGPS_LOGP> 1.70 > <JCHEM_LOGP> 2.342535321333332 > <ALOGPS_LOGS> -3.18 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.76389981615701 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.267712537826101 > <JCHEM_PKA_STRONGEST_BASIC> -2.9348141494646027 > <JCHEM_POLAR_SURFACE_AREA> 151.98 > <JCHEM_REFRACTIVITY> 136.91080000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.58e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S,4R,5R,6R)-6-{[(1R,2S,4aS,5S,8S,8aR)-5,8-dihydroxy-2-isopropyl-4a,8-dimethyl-octahydronaphthalen-1-yl]oxy}-2-[(acetyloxy)methyl]-4,5-dihydroxyoxan-3-yl (2Z)-2-methylbut-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042770 (senedensiscin A)RDKit 3D 84 86 0 0 0 0 0 0 0 0999 V2000 5.7562 5.9508 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 4.5532 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 3.5236 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 2.1764 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 3.6498 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 4.3059 -1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 2.8992 0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 2.9444 -0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5429 2.3272 0.8253 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7100 3.1794 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 3.4079 -0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 4.3722 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 4.4429 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 5.0882 0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 0.9425 0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 0.5842 -0.6906 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7079 0.4988 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -0.8399 -0.3772 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2605 -1.6542 -1.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2435 -1.1202 -2.8135 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9831 -1.8183 -4.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 0.3907 -3.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 -3.1132 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9163 -3.2308 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 -2.3337 0.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0295 -3.0003 1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -2.3028 1.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8095 -3.6000 1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6098 -1.3043 2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 0.1030 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7569 0.1910 1.4642 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7222 0.1786 2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 1.4944 0.8596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5569 -0.8693 0.3441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1559 1.5069 -1.8453 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2925 0.7542 -3.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 2.1596 -1.5474 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7977 3.0156 -2.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3791 6.1027 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7224 6.2056 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 6.6576 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 4.3883 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 2.1106 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 1.9669 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 1.3901 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 4.0027 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 2.3170 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 2.6696 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 4.1390 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 3.4841 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 4.7058 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9804 5.2142 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 -0.4109 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 -1.3177 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -1.6551 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -1.3592 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -1.4308 -4.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 -2.8954 -4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -1.6564 -4.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 0.6638 -3.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 0.9505 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 0.7314 -3.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 -3.7538 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -3.5237 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 -2.9778 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 -4.2841 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -2.9095 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 -4.0745 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -2.6003 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1041 -2.0282 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 -3.5470 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6658 -1.2935 2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 -1.6320 3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2974 0.7807 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 0.4804 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 -0.6445 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 1.1056 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 0.1355 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 1.4762 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -0.5507 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 2.2595 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 1.3766 -3.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 1.3982 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 3.5841 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 34 80 1 6 25 24 1 0 18 17 1 0 34 18 1 0 19 20 1 0 18 19 1 0 31 33 1 6 19 23 1 0 31 32 1 0 23 24 1 0 20 21 1 0 34 25 1 0 20 22 1 0 7 5 1 0 27 28 1 0 3 4 1 0 3 2 2 0 2 1 1 0 2 42 1 0 34 31 1 0 25 27 1 0 27 29 1 0 29 30 1 0 16 35 1 0 35 37 1 0 37 8 1 0 8 9 1 0 9 15 1 0 15 16 1 0 8 7 1 0 37 38 1 0 35 36 1 0 30 31 1 0 10 11 1 0 5 3 1 0 11 12 1 0 25 26 1 1 12 13 1 0 5 6 2 0 12 14 2 0 9 10 1 0 16 17 1 0 4 43 1 0 4 44 1 0 4 45 1 0 1 39 1 0 1 40 1 0 1 41 1 0 18 54 1 1 19 55 1 6 23 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 27 70 1 6 29 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 26 67 1 0 26 68 1 0 26 69 1 0 20 56 1 1 33 79 1 0 32 76 1 0 32 77 1 0 32 78 1 0 21 57 1 0 21 58 1 0 21 59 1 0 22 60 1 0 22 61 1 0 22 62 1 0 28 71 1 0 16 53 1 6 8 46 1 6 37 83 1 1 38 84 1 0 35 81 1 6 36 82 1 0 10 48 1 0 10 49 1 0 9 47 1 1 13 50 1 0 13 51 1 0 13 52 1 0 M END PDB for NP0042770 (senedensiscin A)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 5.756 5.951 0.125 0.00 0.00 C+0 HETATM 2 C UNK 0 5.922 4.553 0.635 0.00 0.00 C+0 HETATM 3 C UNK 0 5.058 3.524 0.532 0.00 0.00 C+0 HETATM 4 C UNK 0 5.355 2.176 1.124 0.00 0.00 C+0 HETATM 5 C UNK 0 3.787 3.650 -0.230 0.00 0.00 C+0 HETATM 6 O UNK 0 3.636 4.306 -1.248 0.00 0.00 O+0 HETATM 7 O UNK 0 2.826 2.899 0.359 0.00 0.00 O+0 HETATM 8 C UNK 0 1.487 2.944 -0.227 0.00 0.00 C+0 HETATM 9 C UNK 0 0.543 2.327 0.825 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.710 3.179 1.087 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.454 3.408 -0.112 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.413 4.372 -0.004 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.211 4.443 -1.269 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.587 5.088 0.971 0.00 0.00 O+0 HETATM 15 O UNK 0 0.268 0.943 0.583 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.271 0.584 -0.691 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.708 0.499 -0.609 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.176 -0.840 -0.377 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.260 -1.654 -1.706 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.244 -1.120 -2.813 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.983 -1.818 -4.160 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.215 0.391 -3.055 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.602 -3.113 -1.322 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.916 -3.231 -0.537 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.964 -2.334 0.738 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.030 -3.000 1.783 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.421 -2.303 1.284 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.809 -3.600 1.729 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.610 -1.304 2.429 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.186 0.103 2.031 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.757 0.191 1.464 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.722 0.179 2.591 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.674 1.494 0.860 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.557 -0.869 0.344 0.00 0.00 C+0 HETATM 35 C UNK 0 0.156 1.507 -1.845 0.00 0.00 C+0 HETATM 36 O UNK 0 0.293 0.754 -3.070 0.00 0.00 O+0 HETATM 37 C UNK 0 1.499 2.160 -1.547 0.00 0.00 C+0 HETATM 38 O UNK 0 1.798 3.016 -2.670 0.00 0.00 O+0 HETATM 39 H UNK 0 6.379 6.103 -0.762 0.00 0.00 H+0 HETATM 40 H UNK 0 4.722 6.206 -0.118 0.00 0.00 H+0 HETATM 41 H UNK 0 6.084 6.658 0.895 0.00 0.00 H+0 HETATM 42 H UNK 0 6.857 4.388 1.168 0.00 0.00 H+0 HETATM 43 H UNK 0 6.383 2.111 1.497 0.00 0.00 H+0 HETATM 44 H UNK 0 4.685 1.967 1.964 0.00 0.00 H+0 HETATM 45 H UNK 0 5.231 1.390 0.372 0.00 0.00 H+0 HETATM 46 H UNK 0 1.243 4.003 -0.383 0.00 0.00 H+0 HETATM 47 H UNK 0 1.071 2.317 1.788 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.359 2.670 1.806 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.391 4.139 1.513 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.703 3.484 -1.451 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.559 4.706 -2.105 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.980 5.214 -1.169 0.00 0.00 H+0 HETATM 53 H UNK 0 0.137 -0.411 -0.906 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.447 -1.318 0.286 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.260 -1.655 -2.158 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.274 -1.359 -2.531 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.653 -1.431 -4.936 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.159 -2.895 -4.101 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.953 -1.656 -4.495 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.908 0.664 -3.859 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.536 0.951 -2.174 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.223 0.731 -3.355 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.655 -3.754 -2.207 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.782 -3.524 -0.720 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.754 -2.978 -1.198 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.070 -4.284 -0.269 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.971 -2.910 1.529 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.237 -4.074 1.863 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.160 -2.600 2.788 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.104 -2.028 0.469 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.737 -3.547 2.018 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.666 -1.294 2.728 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.070 -1.632 3.325 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.297 0.781 2.887 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.894 0.480 1.279 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.855 -0.645 3.292 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.785 1.106 3.175 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.702 0.136 2.203 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.883 1.476 0.280 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.283 -0.551 -0.420 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.608 2.260 -2.062 0.00 0.00 H+0 HETATM 82 H UNK 0 0.721 1.377 -3.693 0.00 0.00 H+0 HETATM 83 H UNK 0 2.289 1.398 -1.540 0.00 0.00 H+0 HETATM 84 H UNK 0 2.560 3.584 -2.418 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 3 1 42 CONECT 3 4 2 5 CONECT 4 3 43 44 45 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 5 8 CONECT 8 37 9 7 46 CONECT 9 8 15 10 47 CONECT 10 11 9 48 49 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 50 51 52 CONECT 14 12 CONECT 15 9 16 CONECT 16 35 15 17 53 CONECT 17 18 16 CONECT 18 17 34 19 54 CONECT 19 20 18 23 55 CONECT 20 19 21 22 56 CONECT 21 20 57 58 59 CONECT 22 20 60 61 62 CONECT 23 19 24 63 64 CONECT 24 25 23 65 66 CONECT 25 24 34 27 26 CONECT 26 25 67 68 69 CONECT 27 28 25 29 70 CONECT 28 27 71 CONECT 29 27 30 72 73 CONECT 30 29 31 74 75 CONECT 31 33 32 34 30 CONECT 32 31 76 77 78 CONECT 33 31 79 CONECT 34 80 18 25 31 CONECT 35 16 37 36 81 CONECT 36 35 82 CONECT 37 35 8 38 83 CONECT 38 37 84 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 2 CONECT 43 4 CONECT 44 4 CONECT 45 4 CONECT 46 8 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 13 CONECT 51 13 CONECT 52 13 CONECT 53 16 CONECT 54 18 CONECT 55 19 CONECT 56 20 CONECT 57 21 CONECT 58 21 CONECT 59 21 CONECT 60 22 CONECT 61 22 CONECT 62 22 CONECT 63 23 CONECT 64 23 CONECT 65 24 CONECT 66 24 CONECT 67 26 CONECT 68 26 CONECT 69 26 CONECT 70 27 CONECT 71 28 CONECT 72 29 CONECT 73 29 CONECT 74 30 CONECT 75 30 CONECT 76 32 CONECT 77 32 CONECT 78 32 CONECT 79 33 CONECT 80 34 CONECT 81 35 CONECT 82 36 CONECT 83 37 CONECT 84 38 MASTER 0 0 0 0 0 0 0 0 84 0 172 0 END SMILES for NP0042770 (senedensiscin A)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]2([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0042770 (senedensiscin A)InChI=1S/C28H46O10/c1-8-15(4)25(33)37-23-18(13-35-16(5)29)36-26(21(32)20(23)31)38-22-17(14(2)3)9-11-27(6)19(30)10-12-28(7,34)24(22)27/h8,14,17-24,26,30-32,34H,9-13H2,1-7H3/b15-8-/t17-,18+,19-,20+,21+,22+,23+,24-,26-,27+,28-/m0/s1 3D Structure for NP0042770 (senedensiscin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H46O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 542.6660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 542.30910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S,4R,5R,6R)-6-{[(1R,2S,4aS,5S,8S,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-(propan-2-yl)-decahydronaphthalen-1-yl]oxy}-2-[(acetyloxy)methyl]-4,5-dihydroxyoxan-3-yl (2Z)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S,4R,5R,6R)-6-{[(1R,2S,4aS,5S,8S,8aR)-5,8-dihydroxy-2-isopropyl-4a,8-dimethyl-octahydronaphthalen-1-yl]oxy}-2-[(acetyloxy)methyl]-4,5-dihydroxyoxan-3-yl (2Z)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]2([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H46O10/c1-8-15(4)25(33)37-23-18(13-35-16(5)29)36-26(21(32)20(23)31)38-22-17(14(2)3)9-11-27(6)19(30)10-12-28(7,34)24(22)27/h8,14,17-24,26,30-32,34H,9-13H2,1-7H3/b15-8-/t17-,18+,19-,20+,21+,22+,23+,24-,26-,27+,28-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HWIOSORLDFPLOQ-VQVKWFPBSA-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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