Showing NP-Card for achilleol B acetate (NP0040410)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 22:34:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:14:18 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0040410 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | achilleol B acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | achilleol B acetate is found in Oryza sativa L. It was first documented in 2011 (Ito, R., et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0040410 (achilleol B acetate)Mrv1652306212100353D 86 88 0 0 0 0 999 V2000 0.5521 3.3550 -3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 2.1085 -3.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 1.8927 -2.5136 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2510 1.1270 -3.4595 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6097 -0.1845 -3.9329 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4873 -0.8061 -4.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 -1.5633 -4.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -2.1360 -5.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 -1.7566 -3.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.0106 -4.5697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6071 -1.3995 -4.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 0.7378 -5.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 0.8027 -3.5454 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1973 0.9492 -3.9876 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1673 1.4032 -2.8782 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2056 0.4905 -1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 -0.8433 -1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 0.9020 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 0.1545 0.8025 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1851 -0.4251 1.0184 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0741 -1.1620 2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -2.4791 2.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -3.3898 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -3.1821 3.8327 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3042 -2.3487 4.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0899 -0.8573 4.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6257 -0.7154 5.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -0.0677 6.0698 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0610 0.1105 5.9590 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5005 0.7225 4.6167 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0385 0.6742 4.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 2.1989 4.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -0.0956 3.4509 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3711 -0.2903 3.5239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3850 3.5625 -3.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 4.2248 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 1.3323 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 2.8421 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 1.7488 -4.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 0.9166 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -0.8510 -3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -2.7698 -6.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 -1.3277 -6.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 -2.7481 -5.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -1.3584 -5.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -2.0128 -5.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -1.9306 -3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 0.8481 -6.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 0.1778 -6.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 1.7379 -5.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 0.1923 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -0.0056 -4.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 1.6490 -4.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 1.4587 -3.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 2.4288 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 -1.4174 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 -1.4632 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8984 -0.7001 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 1.8881 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -0.6353 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 0.8568 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 -1.0840 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 0.3848 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -3.8871 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -4.1591 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 -2.8749 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -4.0907 3.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -3.5127 4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -2.7819 5.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -2.4581 4.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 -1.1272 6.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -1.2281 4.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 0.3386 5.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 -0.5666 7.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 0.9247 6.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 -0.8628 6.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 0.7398 6.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 -0.3553 4.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 1.0976 3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 1.2428 5.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 2.6427 3.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 2.3249 4.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 2.7887 5.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 0.3930 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 -1.0792 3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 0.6932 3.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 10 1 0 0 0 0 7 9 2 0 0 0 0 21 22 2 0 0 0 0 14 15 1 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 34 26 1 0 0 0 0 13 2 1 0 0 0 0 16 18 2 0 0 0 0 2 3 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 34 33 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 13 14 1 0 0 0 0 10 12 1 6 0 0 0 20 21 1 0 0 0 0 30 31 1 6 0 0 0 4 5 1 0 0 0 0 30 32 1 0 0 0 0 16 17 1 0 0 0 0 26 27 1 6 0 0 0 10 11 1 0 0 0 0 34 86 1 6 0 0 0 2 1 2 3 0 0 0 22 23 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 1 0 0 0 13 51 1 1 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 M END 3D MOL for NP0040410 (achilleol B acetate)RDKit 3D 86 88 0 0 0 0 0 0 0 0999 V2000 0.5521 3.3550 -3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 2.1085 -3.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 1.8927 -2.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 1.1270 -3.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 -0.1845 -3.9329 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4873 -0.8061 -4.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 -1.5633 -4.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -2.1360 -5.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 -1.7566 -3.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.0106 -4.5697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6071 -1.3995 -4.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 0.7378 -5.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 0.8027 -3.5454 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1973 0.9492 -3.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 1.4032 -2.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 0.4905 -1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 -0.8433 -1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 0.9020 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 0.1545 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 -0.4251 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 -1.1620 2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -2.4791 2.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -3.3898 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -3.1821 3.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -2.3487 4.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 -0.8573 4.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6257 -0.7154 5.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -0.0677 6.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 0.1105 5.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 0.7225 4.6167 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0385 0.6742 4.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 2.1989 4.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -0.0956 3.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -0.2903 3.5239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3850 3.5625 -3.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 4.2248 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 1.3323 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 2.8421 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 1.7488 -4.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 0.9166 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -0.8510 -3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -2.7698 -6.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 -1.3277 -6.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 -2.7481 -5.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -1.3584 -5.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -2.0128 -5.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -1.9306 -3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 0.8481 -6.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 0.1778 -6.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 1.7379 -5.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 0.1923 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -0.0056 -4.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 1.6490 -4.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 1.4587 -3.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 2.4288 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 -1.4174 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 -1.4632 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8984 -0.7001 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 1.8881 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -0.6353 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 0.8568 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 -1.0840 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 0.3848 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -3.8871 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -4.1591 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 -2.8749 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -4.0907 3.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -3.5127 4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -2.7819 5.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -2.4581 4.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 -1.1272 6.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -1.2281 4.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 0.3386 5.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 -0.5666 7.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 0.9247 6.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 -0.8628 6.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 0.7398 6.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 -0.3553 4.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 1.0976 3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 1.2428 5.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 2.6427 3.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 2.3249 4.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 2.7887 5.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 0.3930 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 -1.0792 3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 0.6932 3.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 7 1 0 5 6 1 0 7 8 1 0 5 10 1 0 7 9 2 0 21 22 2 0 14 15 1 0 10 13 1 0 15 16 1 0 21 34 1 0 22 24 1 0 24 25 1 0 25 26 1 0 34 26 1 0 13 2 1 0 16 18 2 0 2 3 1 0 18 19 1 0 19 20 1 0 34 33 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 33 1 0 13 14 1 0 10 12 1 6 20 21 1 0 30 31 1 6 4 5 1 0 30 32 1 0 16 17 1 0 26 27 1 6 10 11 1 0 34 86 1 6 2 1 2 3 22 23 1 0 4 39 1 0 4 40 1 0 5 41 1 1 13 51 1 1 3 37 1 0 3 38 1 0 14 52 1 0 14 53 1 0 11 45 1 0 11 46 1 0 11 47 1 0 15 54 1 0 15 55 1 0 18 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 20 63 1 0 17 56 1 0 17 57 1 0 17 58 1 0 1 35 1 0 1 36 1 0 8 42 1 0 8 43 1 0 8 44 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 28 74 1 0 28 75 1 0 29 76 1 0 29 77 1 0 33 84 1 0 33 85 1 0 12 48 1 0 12 49 1 0 12 50 1 0 31 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 32 83 1 0 27 71 1 0 27 72 1 0 27 73 1 0 23 64 1 0 23 65 1 0 23 66 1 0 M END 3D SDF for NP0040410 (achilleol B acetate)Mrv1652306212100353D 86 88 0 0 0 0 999 V2000 0.5521 3.3550 -3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 2.1085 -3.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 1.8927 -2.5136 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2510 1.1270 -3.4595 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6097 -0.1845 -3.9329 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4873 -0.8061 -4.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 -1.5633 -4.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -2.1360 -5.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 -1.7566 -3.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.0106 -4.5697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6071 -1.3995 -4.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 0.7378 -5.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 0.8027 -3.5454 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1973 0.9492 -3.9876 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1673 1.4032 -2.8782 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2056 0.4905 -1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 -0.8433 -1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 0.9020 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 0.1545 0.8025 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1851 -0.4251 1.0184 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0741 -1.1620 2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -2.4791 2.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -3.3898 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -3.1821 3.8327 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3042 -2.3487 4.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0899 -0.8573 4.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6257 -0.7154 5.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -0.0677 6.0698 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0610 0.1105 5.9590 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5005 0.7225 4.6167 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0385 0.6742 4.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 2.1989 4.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -0.0956 3.4509 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3711 -0.2903 3.5239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3850 3.5625 -3.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 4.2248 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 1.3323 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 2.8421 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 1.7488 -4.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 0.9166 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -0.8510 -3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -2.7698 -6.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 -1.3277 -6.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 -2.7481 -5.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -1.3584 -5.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -2.0128 -5.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -1.9306 -3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 0.8481 -6.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 0.1778 -6.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 1.7379 -5.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 0.1923 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -0.0056 -4.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 1.6490 -4.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 1.4587 -3.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 2.4288 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 -1.4174 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 -1.4632 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8984 -0.7001 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 1.8881 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -0.6353 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 0.8568 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 -1.0840 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 0.3848 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -3.8871 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -4.1591 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 -2.8749 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -4.0907 3.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -3.5127 4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -2.7819 5.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -2.4581 4.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 -1.1272 6.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -1.2281 4.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 0.3386 5.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 -0.5666 7.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 0.9247 6.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 -0.8628 6.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 0.7398 6.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 -0.3553 4.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 1.0976 3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 1.2428 5.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 2.6427 3.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 2.3249 4.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 2.7887 5.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 0.3930 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 -1.0792 3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 0.6932 3.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 5 10 1 0 0 0 0 7 9 2 0 0 0 0 21 22 2 0 0 0 0 14 15 1 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 34 26 1 0 0 0 0 13 2 1 0 0 0 0 16 18 2 0 0 0 0 2 3 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 34 33 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 13 14 1 0 0 0 0 10 12 1 6 0 0 0 20 21 1 0 0 0 0 30 31 1 6 0 0 0 4 5 1 0 0 0 0 30 32 1 0 0 0 0 16 17 1 0 0 0 0 26 27 1 6 0 0 0 10 11 1 0 0 0 0 34 86 1 6 0 0 0 2 1 2 3 0 0 0 22 23 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 1 0 0 0 13 51 1 1 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 M END > <DATABASE_ID> NP0040410 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])=C1C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]12[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H52O2/c1-22(13-15-27-24(3)14-16-29(31(27,7)8)34-25(4)33)11-10-12-26-23(2)17-18-32(9)20-19-30(5,6)21-28(26)32/h11,27-29H,3,10,12-21H2,1-2,4-9H3/b22-11+/t27-,28+,29+,32+/m1/s1 > <INCHI_KEY> XARYNLWCOQDAPV-BXZDUIPSSA-N > <FORMULA> C32H52O2 > <MOLECULAR_WEIGHT> 468.766 > <EXACT_MASS> 468.396730914 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 86 > <JCHEM_AVERAGE_POLARIZABILITY> 57.937761323814996 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3R)-3-[(3E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylhex-3-en-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetate > <ALOGPS_LOGP> 8.05 > <JCHEM_LOGP> 8.565949136666669 > <ALOGPS_LOGS> -6.19 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -7.003822155469572 > <JCHEM_POLAR_SURFACE_AREA> 26.3 > <JCHEM_REFRACTIVITY> 145.45420000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.06e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3R)-3-[(3E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-en-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetate > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0040410 (achilleol B acetate)RDKit 3D 86 88 0 0 0 0 0 0 0 0999 V2000 0.5521 3.3550 -3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 2.1085 -3.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 1.8927 -2.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 1.1270 -3.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 -0.1845 -3.9329 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4873 -0.8061 -4.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 -1.5633 -4.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -2.1360 -5.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 -1.7566 -3.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.0106 -4.5697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6071 -1.3995 -4.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 0.7378 -5.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 0.8027 -3.5454 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1973 0.9492 -3.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 1.4032 -2.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 0.4905 -1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 -0.8433 -1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 0.9020 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 0.1545 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 -0.4251 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 -1.1620 2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -2.4791 2.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -3.3898 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -3.1821 3.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -2.3487 4.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 -0.8573 4.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6257 -0.7154 5.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -0.0677 6.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 0.1105 5.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 0.7225 4.6167 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0385 0.6742 4.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 2.1989 4.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -0.0956 3.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -0.2903 3.5239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3850 3.5625 -3.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 4.2248 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 1.3323 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 2.8421 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 1.7488 -4.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 0.9166 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -0.8510 -3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -2.7698 -6.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 -1.3277 -6.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 -2.7481 -5.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -1.3584 -5.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -2.0128 -5.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -1.9306 -3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 0.8481 -6.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 0.1778 -6.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 1.7379 -5.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 0.1923 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -0.0056 -4.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 1.6490 -4.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 1.4587 -3.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 2.4288 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 -1.4174 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 -1.4632 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8984 -0.7001 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 1.8881 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -0.6353 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 0.8568 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 -1.0840 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 0.3848 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -3.8871 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -4.1591 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 -2.8749 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -4.0907 3.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -3.5127 4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -2.7819 5.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -2.4581 4.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 -1.1272 6.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -1.2281 4.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 0.3386 5.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 -0.5666 7.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 0.9247 6.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 -0.8628 6.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 0.7398 6.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 -0.3553 4.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 1.0976 3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 1.2428 5.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 2.6427 3.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 2.3249 4.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 2.7887 5.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 0.3930 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 -1.0792 3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 0.6932 3.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 6 7 1 0 5 6 1 0 7 8 1 0 5 10 1 0 7 9 2 0 21 22 2 0 14 15 1 0 10 13 1 0 15 16 1 0 21 34 1 0 22 24 1 0 24 25 1 0 25 26 1 0 34 26 1 0 13 2 1 0 16 18 2 0 2 3 1 0 18 19 1 0 19 20 1 0 34 33 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 33 1 0 13 14 1 0 10 12 1 6 20 21 1 0 30 31 1 6 4 5 1 0 30 32 1 0 16 17 1 0 26 27 1 6 10 11 1 0 34 86 1 6 2 1 2 3 22 23 1 0 4 39 1 0 4 40 1 0 5 41 1 1 13 51 1 1 3 37 1 0 3 38 1 0 14 52 1 0 14 53 1 0 11 45 1 0 11 46 1 0 11 47 1 0 15 54 1 0 15 55 1 0 18 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 20 63 1 0 17 56 1 0 17 57 1 0 17 58 1 0 1 35 1 0 1 36 1 0 8 42 1 0 8 43 1 0 8 44 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 28 74 1 0 28 75 1 0 29 76 1 0 29 77 1 0 33 84 1 0 33 85 1 0 12 48 1 0 12 49 1 0 12 50 1 0 31 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 32 83 1 0 27 71 1 0 27 72 1 0 27 73 1 0 23 64 1 0 23 65 1 0 23 66 1 0 M END PDB for NP0040410 (achilleol B acetate)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 0.552 3.355 -3.406 0.00 0.00 C+0 HETATM 2 C UNK 0 0.993 2.108 -3.167 0.00 0.00 C+0 HETATM 3 C UNK 0 2.337 1.893 -2.514 0.00 0.00 C+0 HETATM 4 C UNK 0 3.251 1.127 -3.459 0.00 0.00 C+0 HETATM 5 C UNK 0 2.610 -0.185 -3.933 0.00 0.00 C+0 HETATM 6 O UNK 0 3.487 -0.806 -4.898 0.00 0.00 O+0 HETATM 7 C UNK 0 4.502 -1.563 -4.400 0.00 0.00 C+0 HETATM 8 C UNK 0 5.308 -2.136 -5.525 0.00 0.00 C+0 HETATM 9 O UNK 0 4.735 -1.757 -3.216 0.00 0.00 O+0 HETATM 10 C UNK 0 1.188 0.011 -4.570 0.00 0.00 C+0 HETATM 11 C UNK 0 0.607 -1.399 -4.843 0.00 0.00 C+0 HETATM 12 C UNK 0 1.280 0.738 -5.931 0.00 0.00 C+0 HETATM 13 C UNK 0 0.286 0.803 -3.545 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.197 0.949 -3.988 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.167 1.403 -2.878 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.206 0.491 -1.665 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.868 -0.843 -1.883 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.665 0.902 -0.500 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.588 0.155 0.803 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.185 -0.425 1.018 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.074 -1.162 2.344 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.353 -2.479 2.493 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.822 -3.390 1.386 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.267 -3.182 3.833 0.00 0.00 C+0 HETATM 25 C UNK 0 0.304 -2.349 4.981 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.090 -0.857 4.900 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.626 -0.715 5.053 0.00 0.00 C+0 HETATM 28 C UNK 0 0.549 -0.068 6.070 0.00 0.00 C+0 HETATM 29 C UNK 0 2.061 0.111 5.959 0.00 0.00 C+0 HETATM 30 C UNK 0 2.501 0.723 4.617 0.00 0.00 C+0 HETATM 31 C UNK 0 4.038 0.674 4.528 0.00 0.00 C+0 HETATM 32 C UNK 0 2.070 2.199 4.519 0.00 0.00 C+0 HETATM 33 C UNK 0 1.906 -0.096 3.451 0.00 0.00 C+0 HETATM 34 C UNK 0 0.371 -0.290 3.524 0.00 0.00 C+0 HETATM 35 H UNK 0 -0.385 3.563 -3.909 0.00 0.00 H+0 HETATM 36 H UNK 0 1.135 4.225 -3.115 0.00 0.00 H+0 HETATM 37 H UNK 0 2.200 1.332 -1.580 0.00 0.00 H+0 HETATM 38 H UNK 0 2.813 2.842 -2.241 0.00 0.00 H+0 HETATM 39 H UNK 0 3.518 1.749 -4.324 0.00 0.00 H+0 HETATM 40 H UNK 0 4.201 0.917 -2.954 0.00 0.00 H+0 HETATM 41 H UNK 0 2.494 -0.851 -3.066 0.00 0.00 H+0 HETATM 42 H UNK 0 4.674 -2.770 -6.150 0.00 0.00 H+0 HETATM 43 H UNK 0 5.746 -1.328 -6.116 0.00 0.00 H+0 HETATM 44 H UNK 0 6.117 -2.748 -5.116 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.325 -1.358 -5.415 0.00 0.00 H+0 HETATM 46 H UNK 0 1.301 -2.013 -5.429 0.00 0.00 H+0 HETATM 47 H UNK 0 0.407 -1.931 -3.906 0.00 0.00 H+0 HETATM 48 H UNK 0 0.293 0.848 -6.391 0.00 0.00 H+0 HETATM 49 H UNK 0 1.899 0.178 -6.641 0.00 0.00 H+0 HETATM 50 H UNK 0 1.714 1.738 -5.840 0.00 0.00 H+0 HETATM 51 H UNK 0 0.271 0.192 -2.631 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.572 -0.006 -4.368 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.277 1.649 -4.828 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.179 1.459 -3.301 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.934 2.429 -2.573 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.329 -1.417 -2.643 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.904 -1.463 -0.985 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.898 -0.700 -2.223 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.199 1.888 -0.468 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.343 -0.635 0.862 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.833 0.857 1.609 0.00 0.00 H+0 HETATM 62 H UNK 0 0.089 -1.084 0.186 0.00 0.00 H+0 HETATM 63 H UNK 0 0.554 0.385 0.979 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.753 -3.887 1.678 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.068 -4.159 1.190 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.025 -2.875 0.445 0.00 0.00 H+0 HETATM 67 H UNK 0 0.339 -4.091 3.731 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.277 -3.513 4.109 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.025 -2.782 5.935 0.00 0.00 H+0 HETATM 70 H UNK 0 1.395 -2.458 4.969 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.961 -1.127 6.012 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.184 -1.228 4.264 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.926 0.339 5.023 0.00 0.00 H+0 HETATM 74 H UNK 0 0.323 -0.567 7.021 0.00 0.00 H+0 HETATM 75 H UNK 0 0.085 0.925 6.140 0.00 0.00 H+0 HETATM 76 H UNK 0 2.547 -0.863 6.101 0.00 0.00 H+0 HETATM 77 H UNK 0 2.406 0.740 6.790 0.00 0.00 H+0 HETATM 78 H UNK 0 4.409 -0.355 4.591 0.00 0.00 H+0 HETATM 79 H UNK 0 4.394 1.098 3.582 0.00 0.00 H+0 HETATM 80 H UNK 0 4.500 1.243 5.343 0.00 0.00 H+0 HETATM 81 H UNK 0 2.405 2.643 3.574 0.00 0.00 H+0 HETATM 82 H UNK 0 0.985 2.325 4.570 0.00 0.00 H+0 HETATM 83 H UNK 0 2.505 2.789 5.333 0.00 0.00 H+0 HETATM 84 H UNK 0 2.176 0.393 2.506 0.00 0.00 H+0 HETATM 85 H UNK 0 2.395 -1.079 3.417 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.103 0.693 3.404 0.00 0.00 H+0 CONECT 1 2 35 36 CONECT 2 13 3 1 CONECT 3 4 2 37 38 CONECT 4 3 5 39 40 CONECT 5 6 10 4 41 CONECT 6 7 5 CONECT 7 6 8 9 CONECT 8 7 42 43 44 CONECT 9 7 CONECT 10 5 13 12 11 CONECT 11 10 45 46 47 CONECT 12 10 48 49 50 CONECT 13 10 2 14 51 CONECT 14 15 13 52 53 CONECT 15 14 16 54 55 CONECT 16 15 18 17 CONECT 17 16 56 57 58 CONECT 18 16 19 59 CONECT 19 18 20 60 61 CONECT 20 19 21 62 63 CONECT 21 22 34 20 CONECT 22 21 24 23 CONECT 23 22 64 65 66 CONECT 24 22 25 67 68 CONECT 25 24 26 69 70 CONECT 26 25 34 28 27 CONECT 27 26 71 72 73 CONECT 28 26 29 74 75 CONECT 29 28 30 76 77 CONECT 30 29 33 31 32 CONECT 31 30 78 79 80 CONECT 32 30 81 82 83 CONECT 33 34 30 84 85 CONECT 34 21 26 33 86 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 3 CONECT 39 4 CONECT 40 4 CONECT 41 5 CONECT 42 8 CONECT 43 8 CONECT 44 8 CONECT 45 11 CONECT 46 11 CONECT 47 11 CONECT 48 12 CONECT 49 12 CONECT 50 12 CONECT 51 13 CONECT 52 14 CONECT 53 14 CONECT 54 15 CONECT 55 15 CONECT 56 17 CONECT 57 17 CONECT 58 17 CONECT 59 18 CONECT 60 19 CONECT 61 19 CONECT 62 20 CONECT 63 20 CONECT 64 23 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 24 CONECT 69 25 CONECT 70 25 CONECT 71 27 CONECT 72 27 CONECT 73 27 CONECT 74 28 CONECT 75 28 CONECT 76 29 CONECT 77 29 CONECT 78 31 CONECT 79 31 CONECT 80 31 CONECT 81 32 CONECT 82 32 CONECT 83 32 CONECT 84 33 CONECT 85 33 CONECT 86 34 MASTER 0 0 0 0 0 0 0 0 86 0 176 0 END SMILES for NP0040410 (achilleol B acetate)[H]C([H])=C1C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]12[H])\C([H])([H])[H] INCHI for NP0040410 (achilleol B acetate)InChI=1S/C32H52O2/c1-22(13-15-27-24(3)14-16-29(31(27,7)8)34-25(4)33)11-10-12-26-23(2)17-18-32(9)20-19-30(5,6)21-28(26)32/h11,27-29H,3,10,12-21H2,1-2,4-9H3/b22-11+/t27-,28+,29+,32+/m1/s1 3D Structure for NP0040410 (achilleol B acetate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H52O2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 468.7660 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 468.39673 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3R)-3-[(3E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylhex-3-en-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3R)-3-[(3E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-en-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C([H])=C1C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]12[H])\C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H52O2/c1-22(13-15-27-24(3)14-16-29(31(27,7)8)34-25(4)33)11-10-12-26-23(2)17-18-32(9)20-19-30(5,6)21-28(26)32/h11,27-29H,3,10,12-21H2,1-2,4-9H3/b22-11+/t27-,28+,29+,32+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XARYNLWCOQDAPV-BXZDUIPSSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
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General References |
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