Showing NP-Card for atractyligenin (NP0027870)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 19:54:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:54:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0027870 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | atractyligenin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | atractyligenin is found in Atractylis gununifera. It was first documented in 2005 (Monsalve, L. N., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0027870 ( atractyligenin)Mrv1652306192121543D 51 54 0 0 0 0 999 V2000 -1.6958 2.8380 -1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 2.2135 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 0.7789 -0.4856 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5800 0.6840 -0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 0.5341 1.0248 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7926 -0.4930 1.6979 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4237 -1.9108 1.2988 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0026 -2.2787 1.7746 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7669 -3.7874 1.4746 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2223 -4.4457 2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -5.0669 2.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 -4.3295 3.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -4.0549 0.0120 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7255 -3.1612 -0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8991 -3.3805 -1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -1.6820 -0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0844 -1.3046 1.1884 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3991 -1.4638 2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 0.2112 1.3611 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5864 1.2471 0.7217 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0934 2.6942 0.8867 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4093 2.8384 0.6138 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1845 1.9469 1.5824 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3757 3.8732 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 2.3290 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6661 0.0979 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 1.1438 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 -0.3975 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 -0.3095 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -2.5921 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -2.0347 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 -2.1419 2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 -4.3391 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -4.8155 4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -3.9059 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 -5.1070 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -3.4152 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -4.3037 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -1.0891 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 -1.4444 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -1.1916 3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -0.8317 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -2.4804 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 0.3916 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 1.1795 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 1.0415 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 3.0301 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 3.3468 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 3.8826 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 2.0760 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 2.1704 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 5 6 1 1 0 0 0 19 5 1 0 0 0 0 17 18 1 1 0 0 0 9 8 1 0 0 0 0 22 2 1 0 0 0 0 17 16 1 0 0 0 0 5 3 1 0 0 0 0 2 3 1 0 0 0 0 17 8 1 0 0 0 0 2 1 2 3 0 0 0 19 20 1 0 0 0 0 19 44 1 1 0 0 0 5 23 1 0 0 0 0 22 21 1 0 0 0 0 21 20 1 0 0 0 0 22 23 1 0 0 0 0 14 13 1 0 0 0 0 14 16 1 0 0 0 0 3 4 1 0 0 0 0 13 9 1 0 0 0 0 14 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 17 19 1 0 0 0 0 10 12 1 0 0 0 0 14 37 1 1 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 9 33 1 1 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 8 32 1 1 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 49 1 6 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 3 26 1 6 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 27 1 0 0 0 0 15 38 1 0 0 0 0 12 34 1 0 0 0 0 M END 3D MOL for NP0027870 ( atractyligenin)RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 -1.6958 2.8380 -1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 2.2135 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 0.7789 -0.4856 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5800 0.6840 -0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 0.5341 1.0248 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7926 -0.4930 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -1.9108 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 -2.2787 1.7746 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7669 -3.7874 1.4746 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2223 -4.4457 2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -5.0669 2.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 -4.3295 3.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -4.0549 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 -3.1612 -0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8991 -3.3805 -1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -1.6820 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 -1.3046 1.1884 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3991 -1.4638 2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 0.2112 1.3611 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5864 1.2471 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 2.6942 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 2.8384 0.6138 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1845 1.9469 1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 3.8732 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 2.3290 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6661 0.0979 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 1.1438 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 -0.3975 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 -0.3095 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -2.5921 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -2.0347 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 -2.1419 2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 -4.3391 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -4.8155 4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -3.9059 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 -5.1070 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -3.4152 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -4.3037 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -1.0891 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 -1.4444 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -1.1916 3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -0.8317 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -2.4804 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 0.3916 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 1.1795 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 1.0415 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 3.0301 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 3.3468 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 3.8826 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 2.0760 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 2.1704 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 7 6 1 0 5 6 1 1 19 5 1 0 17 18 1 1 9 8 1 0 22 2 1 0 17 16 1 0 5 3 1 0 2 3 1 0 17 8 1 0 2 1 2 3 19 20 1 0 19 44 1 1 5 23 1 0 22 21 1 0 21 20 1 0 22 23 1 0 14 13 1 0 14 16 1 0 3 4 1 0 13 9 1 0 14 15 1 0 9 10 1 0 10 11 2 0 17 19 1 0 10 12 1 0 14 37 1 1 13 35 1 0 13 36 1 0 9 33 1 1 16 39 1 0 16 40 1 0 8 32 1 1 7 30 1 0 7 31 1 0 6 28 1 0 6 29 1 0 21 47 1 0 21 48 1 0 20 45 1 0 20 46 1 0 22 49 1 6 23 50 1 0 23 51 1 0 18 41 1 0 18 42 1 0 18 43 1 0 3 26 1 6 1 24 1 0 1 25 1 0 4 27 1 0 15 38 1 0 12 34 1 0 M END 3D SDF for NP0027870 ( atractyligenin)Mrv1652306192121543D 51 54 0 0 0 0 999 V2000 -1.6958 2.8380 -1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 2.2135 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 0.7789 -0.4856 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5800 0.6840 -0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 0.5341 1.0248 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7926 -0.4930 1.6979 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4237 -1.9108 1.2988 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0026 -2.2787 1.7746 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7669 -3.7874 1.4746 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2223 -4.4457 2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -5.0669 2.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 -4.3295 3.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -4.0549 0.0120 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7255 -3.1612 -0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8991 -3.3805 -1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -1.6820 -0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0844 -1.3046 1.1884 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3991 -1.4638 2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 0.2112 1.3611 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5864 1.2471 0.7217 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0934 2.6942 0.8867 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4093 2.8384 0.6138 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1845 1.9469 1.5824 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3757 3.8732 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 2.3290 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6661 0.0979 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 1.1438 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 -0.3975 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 -0.3095 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -2.5921 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -2.0347 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 -2.1419 2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 -4.3391 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -4.8155 4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -3.9059 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 -5.1070 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -3.4152 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -4.3037 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -1.0891 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 -1.4444 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -1.1916 3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -0.8317 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -2.4804 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 0.3916 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 1.1795 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 1.0415 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 3.0301 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 3.3468 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 3.8826 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 2.0760 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 2.1704 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 5 6 1 1 0 0 0 19 5 1 0 0 0 0 17 18 1 1 0 0 0 9 8 1 0 0 0 0 22 2 1 0 0 0 0 17 16 1 0 0 0 0 5 3 1 0 0 0 0 2 3 1 0 0 0 0 17 8 1 0 0 0 0 2 1 2 3 0 0 0 19 20 1 0 0 0 0 19 44 1 1 0 0 0 5 23 1 0 0 0 0 22 21 1 0 0 0 0 21 20 1 0 0 0 0 22 23 1 0 0 0 0 14 13 1 0 0 0 0 14 16 1 0 0 0 0 3 4 1 0 0 0 0 13 9 1 0 0 0 0 14 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 17 19 1 0 0 0 0 10 12 1 0 0 0 0 14 37 1 1 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 9 33 1 1 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 8 32 1 1 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 49 1 6 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 3 26 1 6 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 27 1 0 0 0 0 15 38 1 0 0 0 0 12 34 1 0 0 0 0 M END > <DATABASE_ID> NP0027870 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]13C([H])([H])[C@]([H])(C(=C([H])[H])[C@]1([H])O[H])C([H])([H])C([H])([H])[C@]23[H] > <INCHI_IDENTIFIER> InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14+,15-,16+,18-,19-/m1/s1 > <INCHI_KEY> YRHWUYVCCPXYMB-RNSOXQSKSA-N > <FORMULA> C19H28O4 > <MOLECULAR_WEIGHT> 320.429 > <EXACT_MASS> 320.198759382 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 35.106916016814836 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,4S,5R,7R,9R,10R,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid > <ALOGPS_LOGP> 1.80 > <JCHEM_LOGP> 1.7901943283333328 > <ALOGPS_LOGS> -2.63 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 15.241716521649334 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.586914603255659 > <JCHEM_PKA_STRONGEST_BASIC> -0.7380403608206755 > <JCHEM_POLAR_SURFACE_AREA> 77.76 > <JCHEM_REFRACTIVITY> 85.89359999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.44e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,4S,5R,7R,9R,10R,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0027870 ( atractyligenin)RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 -1.6958 2.8380 -1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 2.2135 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 0.7789 -0.4856 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5800 0.6840 -0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 0.5341 1.0248 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7926 -0.4930 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -1.9108 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 -2.2787 1.7746 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7669 -3.7874 1.4746 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2223 -4.4457 2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -5.0669 2.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 -4.3295 3.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -4.0549 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 -3.1612 -0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8991 -3.3805 -1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -1.6820 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 -1.3046 1.1884 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3991 -1.4638 2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 0.2112 1.3611 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5864 1.2471 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 2.6942 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 2.8384 0.6138 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1845 1.9469 1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 3.8732 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 2.3290 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6661 0.0979 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 1.1438 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 -0.3975 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 -0.3095 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -2.5921 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -2.0347 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 -2.1419 2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 -4.3391 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -4.8155 4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -3.9059 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 -5.1070 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -3.4152 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -4.3037 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -1.0891 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 -1.4444 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -1.1916 3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -0.8317 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -2.4804 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 0.3916 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 1.1795 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 1.0415 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 3.0301 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 3.3468 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 3.8826 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 2.0760 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 2.1704 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 7 6 1 0 5 6 1 1 19 5 1 0 17 18 1 1 9 8 1 0 22 2 1 0 17 16 1 0 5 3 1 0 2 3 1 0 17 8 1 0 2 1 2 3 19 20 1 0 19 44 1 1 5 23 1 0 22 21 1 0 21 20 1 0 22 23 1 0 14 13 1 0 14 16 1 0 3 4 1 0 13 9 1 0 14 15 1 0 9 10 1 0 10 11 2 0 17 19 1 0 10 12 1 0 14 37 1 1 13 35 1 0 13 36 1 0 9 33 1 1 16 39 1 0 16 40 1 0 8 32 1 1 7 30 1 0 7 31 1 0 6 28 1 0 6 29 1 0 21 47 1 0 21 48 1 0 20 45 1 0 20 46 1 0 22 49 1 6 23 50 1 0 23 51 1 0 18 41 1 0 18 42 1 0 18 43 1 0 3 26 1 6 1 24 1 0 1 25 1 0 4 27 1 0 15 38 1 0 12 34 1 0 M END PDB for NP0027870 ( atractyligenin)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -1.696 2.838 -1.900 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.762 2.213 -0.715 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.184 0.779 -0.486 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.580 0.684 -0.744 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.880 0.534 1.025 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.793 -0.493 1.698 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.424 -1.911 1.299 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.003 -2.279 1.775 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.767 -3.787 1.475 0.00 0.00 C+0 HETATM 10 C UNK 0 0.222 -4.446 2.418 0.00 0.00 C+0 HETATM 11 O UNK 0 1.226 -5.067 2.110 0.00 0.00 O+0 HETATM 12 O UNK 0 -0.132 -4.330 3.712 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.401 -4.055 0.012 0.00 0.00 C+0 HETATM 14 C UNK 0 0.726 -3.161 -0.491 0.00 0.00 C+0 HETATM 15 O UNK 0 0.899 -3.381 -1.890 0.00 0.00 O+0 HETATM 16 C UNK 0 0.396 -1.682 -0.281 0.00 0.00 C+0 HETATM 17 C UNK 0 0.084 -1.305 1.188 0.00 0.00 C+0 HETATM 18 C UNK 0 1.399 -1.464 2.009 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.375 0.211 1.361 0.00 0.00 C+0 HETATM 20 C UNK 0 0.586 1.247 0.722 0.00 0.00 C+0 HETATM 21 C UNK 0 0.093 2.694 0.887 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.409 2.838 0.614 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.184 1.947 1.582 0.00 0.00 C+0 HETATM 24 H UNK 0 -1.376 3.873 -1.970 0.00 0.00 H+0 HETATM 25 H UNK 0 -1.946 2.329 -2.825 0.00 0.00 H+0 HETATM 26 H UNK 0 -1.666 0.098 -1.157 0.00 0.00 H+0 HETATM 27 H UNK 0 -3.747 1.144 -1.583 0.00 0.00 H+0 HETATM 28 H UNK 0 -2.716 -0.398 2.789 0.00 0.00 H+0 HETATM 29 H UNK 0 -3.847 -0.310 1.461 0.00 0.00 H+0 HETATM 30 H UNK 0 -3.150 -2.592 1.759 0.00 0.00 H+0 HETATM 31 H UNK 0 -2.522 -2.035 0.215 0.00 0.00 H+0 HETATM 32 H UNK 0 -1.004 -2.142 2.865 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.700 -4.339 1.663 0.00 0.00 H+0 HETATM 34 H UNK 0 0.567 -4.816 4.199 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.286 -3.906 -0.621 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.126 -5.107 -0.137 0.00 0.00 H+0 HETATM 37 H UNK 0 1.674 -3.415 -0.009 0.00 0.00 H+0 HETATM 38 H UNK 0 1.186 -4.304 -2.003 0.00 0.00 H+0 HETATM 39 H UNK 0 1.234 -1.089 -0.667 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.448 -1.444 -0.930 0.00 0.00 H+0 HETATM 41 H UNK 0 1.244 -1.192 3.059 0.00 0.00 H+0 HETATM 42 H UNK 0 2.201 -0.832 1.615 0.00 0.00 H+0 HETATM 43 H UNK 0 1.793 -2.480 1.998 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.298 0.392 2.447 0.00 0.00 H+0 HETATM 45 H UNK 0 1.586 1.180 1.163 0.00 0.00 H+0 HETATM 46 H UNK 0 0.709 1.042 -0.347 0.00 0.00 H+0 HETATM 47 H UNK 0 0.306 3.030 1.910 0.00 0.00 H+0 HETATM 48 H UNK 0 0.667 3.347 0.217 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.728 3.883 0.692 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.862 2.076 2.622 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.259 2.170 1.543 0.00 0.00 H+0 CONECT 1 2 24 25 CONECT 2 22 3 1 CONECT 3 5 2 4 26 CONECT 4 3 27 CONECT 5 6 19 3 23 CONECT 6 7 5 28 29 CONECT 7 8 6 30 31 CONECT 8 7 9 17 32 CONECT 9 8 13 10 33 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 34 CONECT 13 14 9 35 36 CONECT 14 13 16 15 37 CONECT 15 14 38 CONECT 16 17 14 39 40 CONECT 17 18 16 8 19 CONECT 18 17 41 42 43 CONECT 19 5 20 44 17 CONECT 20 19 21 45 46 CONECT 21 22 20 47 48 CONECT 22 2 21 23 49 CONECT 23 5 22 50 51 CONECT 24 1 CONECT 25 1 CONECT 26 3 CONECT 27 4 CONECT 28 6 CONECT 29 6 CONECT 30 7 CONECT 31 7 CONECT 32 8 CONECT 33 9 CONECT 34 12 CONECT 35 13 CONECT 36 13 CONECT 37 14 CONECT 38 15 CONECT 39 16 CONECT 40 16 CONECT 41 18 CONECT 42 18 CONECT 43 18 CONECT 44 19 CONECT 45 20 CONECT 46 20 CONECT 47 21 CONECT 48 21 CONECT 49 22 CONECT 50 23 CONECT 51 23 MASTER 0 0 0 0 0 0 0 0 51 0 108 0 END SMILES for NP0027870 ( atractyligenin)[H]OC(=O)[C@]1([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]13C([H])([H])[C@]([H])(C(=C([H])[H])[C@]1([H])O[H])C([H])([H])C([H])([H])[C@]23[H] INCHI for NP0027870 ( atractyligenin)InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14+,15-,16+,18-,19-/m1/s1 3D Structure for NP0027870 ( atractyligenin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C19H28O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 320.4290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 320.19876 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,4S,5R,7R,9R,10R,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,4S,5R,7R,9R,10R,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]1([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]13C([H])([H])[C@]([H])(C(=C([H])[H])[C@]1([H])O[H])C([H])([H])C([H])([H])[C@]23[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14+,15-,16+,18-,19-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YRHWUYVCCPXYMB-RNSOXQSKSA-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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