Showing NP-Card for euolutchuol A (NP0043456)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:51:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043456 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | euolutchuol A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | euolutchuol A is found in Euonymus lutchuensis. It was first documented in 2013 (Inaba, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043456 (euolutchuol A)Mrv1652306212102513D 50 52 0 0 0 0 999 V2000 -1.9338 5.4779 2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 4.7148 1.0059 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9924 5.6237 -0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9130 5.0074 -1.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 3.4472 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 3.4780 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 2.2975 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 1.0416 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 1.0086 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 2.2047 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 -0.2748 0.5160 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0883 -1.5100 -0.0999 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5662 -1.4793 0.1193 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1304 -2.8715 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3164 -3.8157 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -3.5904 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -2.7036 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -3.5405 0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -1.5288 -0.6556 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5718 -0.2296 -0.3168 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0558 -0.2530 -0.6482 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1333 -0.2788 -2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 4.8318 2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 6.3288 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 5.8687 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 4.4216 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 5.8788 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 6.5607 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5063 4.1723 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 4.4210 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 2.3882 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 2.1573 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 -0.1683 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 -0.4367 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -1.5641 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 -2.3910 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -1.2460 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 -4.0457 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 -3.3754 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -4.7757 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -3.6788 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -4.6087 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -3.1070 -2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -1.7250 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -1.4550 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -0.0173 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 0.5733 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -0.2684 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -1.1374 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 0.6063 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 5 2 0 0 0 0 19 17 1 0 0 0 0 5 6 1 0 0 0 0 19 20 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 17 14 1 0 0 0 0 17 18 2 0 0 0 0 21 8 1 0 0 0 0 14 15 1 1 0 0 0 13 12 1 0 0 0 0 14 16 1 0 0 0 0 12 11 1 0 0 0 0 5 2 1 0 0 0 0 11 9 1 0 0 0 0 2 3 1 0 0 0 0 14 13 1 0 0 0 0 2 1 1 0 0 0 0 21 20 1 0 0 0 0 3 4 1 0 0 0 0 8 9 2 0 0 0 0 21 22 1 6 0 0 0 21 13 1 0 0 0 0 13 37 1 1 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 10 32 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 2 26 1 1 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 29 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END 3D MOL for NP0043456 (euolutchuol A)RDKit 3D 50 52 0 0 0 0 0 0 0 0999 V2000 -1.9338 5.4779 2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 4.7148 1.0059 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9924 5.6237 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9130 5.0074 -1.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 3.4472 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 3.4780 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 2.2975 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 1.0416 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 1.0086 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 2.2047 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 -0.2748 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -1.5100 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -1.4793 0.1193 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1304 -2.8715 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3164 -3.8157 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -3.5904 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -2.7036 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -3.5405 0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -1.5288 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -0.2296 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -0.2530 -0.6482 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1333 -0.2788 -2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 4.8318 2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 6.3288 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 5.8687 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 4.4216 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 5.8788 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 6.5607 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5063 4.1723 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 4.4210 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 2.3882 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 2.1573 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 -0.1683 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 -0.4367 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -1.5641 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 -2.3910 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -1.2460 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 -4.0457 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 -3.3754 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -4.7757 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -3.6788 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -4.6087 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -3.1070 -2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -1.7250 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -1.4550 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -0.0173 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 0.5733 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -0.2684 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -1.1374 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 0.6063 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 10 5 2 0 19 17 1 0 5 6 1 0 19 20 1 0 6 7 2 0 7 8 1 0 17 14 1 0 17 18 2 0 21 8 1 0 14 15 1 1 13 12 1 0 14 16 1 0 12 11 1 0 5 2 1 0 11 9 1 0 2 3 1 0 14 13 1 0 2 1 1 0 21 20 1 0 3 4 1 0 8 9 2 0 21 22 1 6 21 13 1 0 13 37 1 1 19 44 1 0 19 45 1 0 20 46 1 0 20 47 1 0 12 35 1 0 12 36 1 0 11 33 1 0 11 34 1 0 10 32 1 0 6 30 1 0 7 31 1 0 15 38 1 0 15 39 1 0 15 40 1 0 16 41 1 0 16 42 1 0 16 43 1 0 2 26 1 1 3 27 1 0 3 28 1 0 1 23 1 0 1 24 1 0 1 25 1 0 4 29 1 0 22 48 1 0 22 49 1 0 22 50 1 0 M END 3D SDF for NP0043456 (euolutchuol A)Mrv1652306212102513D 50 52 0 0 0 0 999 V2000 -1.9338 5.4779 2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 4.7148 1.0059 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9924 5.6237 -0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9130 5.0074 -1.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 3.4472 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 3.4780 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 2.2975 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 1.0416 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 1.0086 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 2.2047 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 -0.2748 0.5160 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0883 -1.5100 -0.0999 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5662 -1.4793 0.1193 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1304 -2.8715 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3164 -3.8157 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -3.5904 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -2.7036 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -3.5405 0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -1.5288 -0.6556 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5718 -0.2296 -0.3168 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0558 -0.2530 -0.6482 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1333 -0.2788 -2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 4.8318 2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 6.3288 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 5.8687 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 4.4216 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 5.8788 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 6.5607 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5063 4.1723 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 4.4210 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 2.3882 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 2.1573 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 -0.1683 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 -0.4367 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -1.5641 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 -2.3910 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -1.2460 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 -4.0457 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 -3.3754 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -4.7757 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -3.6788 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -4.6087 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -3.1070 -2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -1.7250 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -1.4550 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -0.0173 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 0.5733 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -0.2684 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -1.1374 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 0.6063 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 5 2 0 0 0 0 19 17 1 0 0 0 0 5 6 1 0 0 0 0 19 20 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 17 14 1 0 0 0 0 17 18 2 0 0 0 0 21 8 1 0 0 0 0 14 15 1 1 0 0 0 13 12 1 0 0 0 0 14 16 1 0 0 0 0 12 11 1 0 0 0 0 5 2 1 0 0 0 0 11 9 1 0 0 0 0 2 3 1 0 0 0 0 14 13 1 0 0 0 0 2 1 1 0 0 0 0 21 20 1 0 0 0 0 3 4 1 0 0 0 0 8 9 2 0 0 0 0 21 22 1 6 0 0 0 21 13 1 0 0 0 0 13 37 1 1 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 10 32 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 2 26 1 1 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 29 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > <DATABASE_ID> NP0043456 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]([H])(C1=C([H])C2=C(C([H])=C1[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H28O2/c1-13(12-21)14-5-7-16-15(11-14)6-8-17-19(2,3)18(22)9-10-20(16,17)4/h5,7,11,13,17,21H,6,8-10,12H2,1-4H3/t13-,17-,20+/m0/s1 > <INCHI_KEY> HUWUBAYNISTFSX-QKMWGZLOSA-N > <FORMULA> C20H28O2 > <MOLECULAR_WEIGHT> 300.442 > <EXACT_MASS> 300.208930142 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 50 > <JCHEM_AVERAGE_POLARIZABILITY> 35.67344176243991 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (4aS,10aR)-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-one > <ALOGPS_LOGP> 4.61 > <JCHEM_LOGP> 4.531063881000001 > <ALOGPS_LOGS> -5.05 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.638527687907857 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.387413612461025 > <JCHEM_PKA_STRONGEST_BASIC> -2.6293346301218676 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 90.2717 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.71e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (4aS,10aR)-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0043456 (euolutchuol A)RDKit 3D 50 52 0 0 0 0 0 0 0 0999 V2000 -1.9338 5.4779 2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 4.7148 1.0059 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9924 5.6237 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9130 5.0074 -1.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 3.4472 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 3.4780 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 2.2975 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 1.0416 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 1.0086 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 2.2047 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 -0.2748 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -1.5100 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -1.4793 0.1193 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1304 -2.8715 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3164 -3.8157 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -3.5904 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -2.7036 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -3.5405 0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -1.5288 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -0.2296 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -0.2530 -0.6482 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1333 -0.2788 -2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 4.8318 2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 6.3288 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 5.8687 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 4.4216 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 5.8788 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 6.5607 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5063 4.1723 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 4.4210 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 2.3882 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 2.1573 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 -0.1683 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 -0.4367 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -1.5641 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 -2.3910 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -1.2460 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 -4.0457 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 -3.3754 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -4.7757 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -3.6788 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -4.6087 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -3.1070 -2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -1.7250 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -1.4550 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -0.0173 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 0.5733 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -0.2684 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -1.1374 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 0.6063 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 10 5 2 0 19 17 1 0 5 6 1 0 19 20 1 0 6 7 2 0 7 8 1 0 17 14 1 0 17 18 2 0 21 8 1 0 14 15 1 1 13 12 1 0 14 16 1 0 12 11 1 0 5 2 1 0 11 9 1 0 2 3 1 0 14 13 1 0 2 1 1 0 21 20 1 0 3 4 1 0 8 9 2 0 21 22 1 6 21 13 1 0 13 37 1 1 19 44 1 0 19 45 1 0 20 46 1 0 20 47 1 0 12 35 1 0 12 36 1 0 11 33 1 0 11 34 1 0 10 32 1 0 6 30 1 0 7 31 1 0 15 38 1 0 15 39 1 0 15 40 1 0 16 41 1 0 16 42 1 0 16 43 1 0 2 26 1 1 3 27 1 0 3 28 1 0 1 23 1 0 1 24 1 0 1 25 1 0 4 29 1 0 22 48 1 0 22 49 1 0 22 50 1 0 M END PDB for NP0043456 (euolutchuol 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 -1.934 5.478 2.087 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.704 4.715 1.006 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.992 5.624 -0.202 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.913 5.007 -1.099 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.969 3.447 0.593 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.673 3.478 0.075 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.030 2.297 -0.308 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.652 1.042 -0.180 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.970 1.009 0.319 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.605 2.205 0.708 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.737 -0.275 0.516 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.088 -1.510 -0.100 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.566 -1.479 0.119 0.00 0.00 C+0 HETATM 14 C UNK 0 0.130 -2.872 -0.064 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.316 -3.816 1.084 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.179 -3.590 -1.385 0.00 0.00 C+0 HETATM 17 C UNK 0 1.654 -2.704 0.047 0.00 0.00 C+0 HETATM 18 O UNK 0 2.370 -3.541 0.600 0.00 0.00 O+0 HETATM 19 C UNK 0 2.285 -1.529 -0.656 0.00 0.00 C+0 HETATM 20 C UNK 0 1.572 -0.230 -0.317 0.00 0.00 C+0 HETATM 21 C UNK 0 0.056 -0.253 -0.648 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.133 -0.279 -2.184 0.00 0.00 C+0 HETATM 23 H UNK 0 -1.718 4.832 2.945 0.00 0.00 H+0 HETATM 24 H UNK 0 -2.521 6.329 2.448 0.00 0.00 H+0 HETATM 25 H UNK 0 -0.981 5.869 1.714 0.00 0.00 H+0 HETATM 26 H UNK 0 -3.671 4.422 1.438 0.00 0.00 H+0 HETATM 27 H UNK 0 -2.085 5.879 -0.759 0.00 0.00 H+0 HETATM 28 H UNK 0 -3.451 6.561 0.131 0.00 0.00 H+0 HETATM 29 H UNK 0 -3.506 4.172 -1.395 0.00 0.00 H+0 HETATM 30 H UNK 0 -0.145 4.421 -0.044 0.00 0.00 H+0 HETATM 31 H UNK 0 0.970 2.388 -0.724 0.00 0.00 H+0 HETATM 32 H UNK 0 -3.618 2.157 1.107 0.00 0.00 H+0 HETATM 33 H UNK 0 -3.749 -0.168 0.105 0.00 0.00 H+0 HETATM 34 H UNK 0 -2.840 -0.437 1.597 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.328 -1.564 -1.167 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.551 -2.391 0.354 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.421 -1.246 1.189 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.385 -4.046 1.038 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.104 -3.375 2.065 0.00 0.00 H+0 HETATM 40 H UNK 0 0.213 -4.776 1.044 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.255 -3.679 -1.562 0.00 0.00 H+0 HETATM 42 H UNK 0 0.231 -4.609 -1.374 0.00 0.00 H+0 HETATM 43 H UNK 0 0.274 -3.107 -2.251 0.00 0.00 H+0 HETATM 44 H UNK 0 2.294 -1.725 -1.732 0.00 0.00 H+0 HETATM 45 H UNK 0 3.330 -1.455 -0.333 0.00 0.00 H+0 HETATM 46 H UNK 0 1.707 -0.017 0.753 0.00 0.00 H+0 HETATM 47 H UNK 0 2.085 0.573 -0.859 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.188 -0.268 -2.476 0.00 0.00 H+0 HETATM 49 H UNK 0 0.335 -1.137 -2.661 0.00 0.00 H+0 HETATM 50 H UNK 0 0.321 0.606 -2.648 0.00 0.00 H+0 CONECT 1 2 23 24 25 CONECT 2 5 3 1 26 CONECT 3 2 4 27 28 CONECT 4 3 29 CONECT 5 10 6 2 CONECT 6 5 7 30 CONECT 7 6 8 31 CONECT 8 7 21 9 CONECT 9 10 11 8 CONECT 10 9 5 32 CONECT 11 12 9 33 34 CONECT 12 13 11 35 36 CONECT 13 12 14 21 37 CONECT 14 17 15 16 13 CONECT 15 14 38 39 40 CONECT 16 14 41 42 43 CONECT 17 19 14 18 CONECT 18 17 CONECT 19 17 20 44 45 CONECT 20 19 21 46 47 CONECT 21 8 20 22 13 CONECT 22 21 48 49 50 CONECT 23 1 CONECT 24 1 CONECT 25 1 CONECT 26 2 CONECT 27 3 CONECT 28 3 CONECT 29 4 CONECT 30 6 CONECT 31 7 CONECT 32 10 CONECT 33 11 CONECT 34 11 CONECT 35 12 CONECT 36 12 CONECT 37 13 CONECT 38 15 CONECT 39 15 CONECT 40 15 CONECT 41 16 CONECT 42 16 CONECT 43 16 CONECT 44 19 CONECT 45 19 CONECT 46 20 CONECT 47 20 CONECT 48 22 CONECT 49 22 CONECT 50 22 MASTER 0 0 0 0 0 0 0 0 50 0 104 0 END SMILES for NP0043456 (euolutchuol A)[H]OC([H])([H])[C@@]([H])(C1=C([H])C2=C(C([H])=C1[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H] INCHI for NP0043456 (euolutchuol A)InChI=1S/C20H28O2/c1-13(12-21)14-5-7-16-15(11-14)6-8-17-19(2,3)18(22)9-10-20(16,17)4/h5,7,11,13,17,21H,6,8-10,12H2,1-4H3/t13-,17-,20+/m0/s1 3D Structure for NP0043456 (euolutchuol A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H28O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 300.4420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 300.20893 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4aS,10aR)-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4aS,10aR)-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]([H])(C1=C([H])C2=C(C([H])=C1[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H28O2/c1-13(12-21)14-5-7-16-15(11-14)6-8-17-19(2,3)18(22)9-10-20(16,17)4/h5,7,11,13,17,21H,6,8-10,12H2,1-4H3/t13-,17-,20+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HUWUBAYNISTFSX-QKMWGZLOSA-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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