Showing NP-Card for 2alpha,5alpha,14beta-triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20+ (NP0026729)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 18:32:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:52:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0026729 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 2alpha,5alpha,14beta-triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 2alpha,5alpha,14beta-triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20+ is found in Taxus canadensis. It was first documented in 2004 (PMID: 14987053). Based on a literature review very few articles have been published on 2alpha,5alpha,14beta-Triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20),11-diene. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0026729 (2alpha,5alpha,14beta-triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20+)Mrv1652306192120323D 92 95 0 0 0 0 999 V2000 1.6478 0.4923 -3.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 0.3660 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 0.2467 -1.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8636 1.2601 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 1.6465 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 2.7289 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 1.1753 -0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -1.1562 -0.6508 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6657 -1.5593 0.0942 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3328 -1.3386 -0.7001 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3150 -2.3014 -1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -1.8566 0.2040 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1843 -1.1423 1.5251 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3096 -1.8003 2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -1.5946 3.5361 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2626 -2.1881 4.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 -1.9565 5.6117 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0265 -2.4905 6.2087 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1245 -1.6897 5.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -2.6509 6.2252 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5939 -2.4080 7.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 -2.1370 5.5457 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9036 -2.8784 6.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 -2.2682 4.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8470 -1.6789 3.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 0.3255 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 1.2765 1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.0581 2.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 2.6833 1.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2162 2.8414 -0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1725 3.9369 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 5.1922 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 6.2061 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 5.4641 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 1.5888 -0.7294 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0642 0.7577 -1.7442 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8168 1.7108 -2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 1.7975 -3.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 2.8434 -4.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 1.1320 -3.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 0.1808 -1.1992 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6301 0.7667 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5828 -0.2860 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 1.6283 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 0.5762 -3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 0.4668 -4.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 0.3984 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 2.3041 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 3.1929 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 3.5019 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -1.8901 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -1.2176 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -0.9848 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -2.6126 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -2.1576 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 -2.1766 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -3.3490 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.0085 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 -2.8934 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -1.3042 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -0.5162 3.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.8732 5.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -2.4518 7.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 -3.5191 5.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -2.1058 6.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -3.7374 6.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 -2.7187 7.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -1.0938 5.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6465 -2.6302 5.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 -3.3281 3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 -1.6896 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 0.9691 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 1.9100 3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 0.1782 3.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 3.0183 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 3.3594 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 3.1171 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 7.2109 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3858 6.0812 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 6.0974 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 1.9871 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 -0.0798 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4165 2.5647 -5.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 2.9199 -5.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 3.8123 -4.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 0.7955 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 -0.8683 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4498 0.2100 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 -0.9799 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 2.1116 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 0.9972 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 2.4206 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 41 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 35 36 1 0 0 0 0 24 22 1 0 0 0 0 3 4 1 0 0 0 0 24 15 1 0 0 0 0 41 36 1 0 0 0 0 2 1 2 3 0 0 0 16 17 1 0 0 0 0 41 86 1 1 0 0 0 17 20 1 0 0 0 0 36 37 1 0 0 0 0 27 26 2 0 0 0 0 10 11 1 6 0 0 0 29 30 1 0 0 0 0 42 43 1 6 0 0 0 30 35 1 0 0 0 0 35 81 1 6 0 0 0 35 42 1 0 0 0 0 30 31 1 0 0 0 0 13 14 1 0 0 0 0 42 26 1 0 0 0 0 27 28 1 0 0 0 0 20 22 1 0 0 0 0 31 32 1 0 0 0 0 26 13 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 13 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 12 10 1 0 0 0 0 5 7 2 0 0 0 0 10 41 1 0 0 0 0 37 38 1 0 0 0 0 15 14 1 0 0 0 0 38 40 2 0 0 0 0 24 25 1 0 0 0 0 38 39 1 0 0 0 0 18 19 1 0 0 0 0 27 29 1 0 0 0 0 42 44 1 0 0 0 0 15 16 1 0 0 0 0 22 23 1 0 0 0 0 20 21 1 0 0 0 0 17 18 1 0 0 0 0 23 69 1 0 0 0 0 22 68 1 6 0 0 0 21 67 1 0 0 0 0 20 66 1 1 0 0 0 15 61 1 6 0 0 0 24 70 1 1 0 0 0 25 71 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 17 62 1 6 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 6 0 0 0 13 60 1 1 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 3 47 1 6 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 36 82 1 6 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 19 65 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 M END 3D MOL for NP0026729 (2alpha,5alpha,14beta-triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20+)RDKit 3D 92 95 0 0 0 0 0 0 0 0999 V2000 1.6478 0.4923 -3.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 0.3660 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 0.2467 -1.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8636 1.2601 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 1.6465 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 2.7289 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 1.1753 -0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -1.1562 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 -1.5593 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 -1.3386 -0.7001 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3150 -2.3014 -1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -1.8566 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 -1.1423 1.5251 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3096 -1.8003 2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -1.5946 3.5361 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2626 -2.1881 4.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 -1.9565 5.6117 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0265 -2.4905 6.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -1.6897 5.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -2.6509 6.2252 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5939 -2.4080 7.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 -2.1370 5.5457 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9036 -2.8784 6.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 -2.2682 4.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8470 -1.6789 3.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 0.3255 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 1.2765 1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.0581 2.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 2.6833 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 2.8414 -0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1725 3.9369 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 5.1922 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 6.2061 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 5.4641 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 1.5888 -0.7294 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0642 0.7577 -1.7442 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8168 1.7108 -2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 1.7975 -3.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 2.8434 -4.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 1.1320 -3.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 0.1808 -1.1992 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6301 0.7667 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5828 -0.2860 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 1.6283 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 0.5762 -3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 0.4668 -4.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 0.3984 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 2.3041 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 3.1929 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 3.5019 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -1.8901 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -1.2176 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -0.9848 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -2.6126 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -2.1576 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 -2.1766 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -3.3490 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.0085 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 -2.8934 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -1.3042 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -0.5162 3.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.8732 5.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -2.4518 7.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 -3.5191 5.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -2.1058 6.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -3.7374 6.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 -2.7187 7.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -1.0938 5.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6465 -2.6302 5.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 -3.3281 3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 -1.6896 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 0.9691 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 1.9100 3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 0.1782 3.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 3.0183 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 3.3594 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 3.1171 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 7.2109 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3858 6.0812 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 6.0974 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 1.9871 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 -0.0798 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4165 2.5647 -5.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 2.9199 -5.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 3.8123 -4.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 0.7955 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 -0.8683 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4498 0.2100 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 -0.9799 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 2.1116 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 0.9972 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 2.4206 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 41 2 1 0 2 3 1 0 3 8 1 0 8 9 1 0 35 36 1 0 24 22 1 0 3 4 1 0 24 15 1 0 41 36 1 0 2 1 2 3 16 17 1 0 41 86 1 1 17 20 1 0 36 37 1 0 27 26 2 0 10 11 1 6 29 30 1 0 42 43 1 6 30 35 1 0 35 81 1 6 35 42 1 0 30 31 1 0 13 14 1 0 42 26 1 0 27 28 1 0 20 22 1 0 31 32 1 0 26 13 1 0 32 33 1 0 32 34 2 0 13 12 1 0 4 5 1 0 5 6 1 0 12 10 1 0 5 7 2 0 10 41 1 0 37 38 1 0 15 14 1 0 38 40 2 0 24 25 1 0 38 39 1 0 18 19 1 0 27 29 1 0 42 44 1 0 15 16 1 0 22 23 1 0 20 21 1 0 17 18 1 0 23 69 1 0 22 68 1 6 21 67 1 0 20 66 1 1 15 61 1 6 24 70 1 1 25 71 1 0 18 63 1 0 18 64 1 0 17 62 1 6 29 75 1 0 29 76 1 0 30 77 1 6 13 60 1 1 12 58 1 0 12 59 1 0 3 47 1 6 8 51 1 0 8 52 1 0 9 53 1 0 9 54 1 0 36 82 1 6 1 45 1 0 1 46 1 0 11 55 1 0 11 56 1 0 11 57 1 0 43 87 1 0 43 88 1 0 43 89 1 0 28 72 1 0 28 73 1 0 28 74 1 0 33 78 1 0 33 79 1 0 33 80 1 0 6 48 1 0 6 49 1 0 6 50 1 0 39 83 1 0 39 84 1 0 39 85 1 0 19 65 1 0 44 90 1 0 44 91 1 0 44 92 1 0 M END 3D SDF for NP0026729 (2alpha,5alpha,14beta-triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20+)Mrv1652306192120323D 92 95 0 0 0 0 999 V2000 1.6478 0.4923 -3.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 0.3660 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 0.2467 -1.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8636 1.2601 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 1.6465 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 2.7289 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 1.1753 -0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -1.1562 -0.6508 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6657 -1.5593 0.0942 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3328 -1.3386 -0.7001 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3150 -2.3014 -1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -1.8566 0.2040 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1843 -1.1423 1.5251 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3096 -1.8003 2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -1.5946 3.5361 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2626 -2.1881 4.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 -1.9565 5.6117 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0265 -2.4905 6.2087 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1245 -1.6897 5.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -2.6509 6.2252 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5939 -2.4080 7.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 -2.1370 5.5457 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9036 -2.8784 6.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 -2.2682 4.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8470 -1.6789 3.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 0.3255 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 1.2765 1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.0581 2.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 2.6833 1.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2162 2.8414 -0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1725 3.9369 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 5.1922 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 6.2061 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 5.4641 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 1.5888 -0.7294 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0642 0.7577 -1.7442 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8168 1.7108 -2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 1.7975 -3.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 2.8434 -4.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 1.1320 -3.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 0.1808 -1.1992 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6301 0.7667 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5828 -0.2860 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 1.6283 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 0.5762 -3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 0.4668 -4.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 0.3984 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 2.3041 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 3.1929 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 3.5019 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -1.8901 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -1.2176 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -0.9848 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -2.6126 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -2.1576 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 -2.1766 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -3.3490 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.0085 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 -2.8934 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -1.3042 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -0.5162 3.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.8732 5.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -2.4518 7.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 -3.5191 5.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -2.1058 6.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -3.7374 6.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 -2.7187 7.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -1.0938 5.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6465 -2.6302 5.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 -3.3281 3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 -1.6896 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 0.9691 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 1.9100 3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 0.1782 3.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 3.0183 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 3.3594 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 3.1171 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 7.2109 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3858 6.0812 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 6.0974 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 1.9871 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 -0.0798 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4165 2.5647 -5.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 2.9199 -5.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 3.8123 -4.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 0.7955 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 -0.8683 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4498 0.2100 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 -0.9799 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 2.1116 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 0.9972 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 2.4206 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 41 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 35 36 1 0 0 0 0 24 22 1 0 0 0 0 3 4 1 0 0 0 0 24 15 1 0 0 0 0 41 36 1 0 0 0 0 2 1 2 3 0 0 0 16 17 1 0 0 0 0 41 86 1 1 0 0 0 17 20 1 0 0 0 0 36 37 1 0 0 0 0 27 26 2 0 0 0 0 10 11 1 6 0 0 0 29 30 1 0 0 0 0 42 43 1 6 0 0 0 30 35 1 0 0 0 0 35 81 1 6 0 0 0 35 42 1 0 0 0 0 30 31 1 0 0 0 0 13 14 1 0 0 0 0 42 26 1 0 0 0 0 27 28 1 0 0 0 0 20 22 1 0 0 0 0 31 32 1 0 0 0 0 26 13 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 13 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 12 10 1 0 0 0 0 5 7 2 0 0 0 0 10 41 1 0 0 0 0 37 38 1 0 0 0 0 15 14 1 0 0 0 0 38 40 2 0 0 0 0 24 25 1 0 0 0 0 38 39 1 0 0 0 0 18 19 1 0 0 0 0 27 29 1 0 0 0 0 42 44 1 0 0 0 0 15 16 1 0 0 0 0 22 23 1 0 0 0 0 20 21 1 0 0 0 0 17 18 1 0 0 0 0 23 69 1 0 0 0 0 22 68 1 6 0 0 0 21 67 1 0 0 0 0 20 66 1 1 0 0 0 15 61 1 6 0 0 0 24 70 1 1 0 0 0 25 71 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 17 62 1 6 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 6 0 0 0 13 60 1 1 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 3 47 1 6 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 36 82 1 6 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 19 65 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 M END > <DATABASE_ID> NP0026729 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C3=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])C(=C([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])C2([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C32H48O12/c1-14-11-20(41-17(4)35)25-29(42-18(5)36)24-15(2)19(40-16(3)34)9-10-32(24,8)12-21(23(14)31(25,6)7)43-30-28(39)27(38)26(37)22(13-33)44-30/h19-22,24-30,33,37-39H,2,9-13H2,1,3-8H3/t19-,20-,21-,22+,24-,25-,26+,27-,28+,29-,30+,32-/m0/s1 > <INCHI_KEY> BSVMROXOOJSMOG-KQFDOWPZSA-N > <FORMULA> C32H48O12 > <MOLECULAR_WEIGHT> 624.724 > <EXACT_MASS> 624.314576986 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 92 > <JCHEM_AVERAGE_POLARIZABILITY> 65.37646101506859 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,3S,5S,8S,10S,14S)-2,14-bis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl acetate > <ALOGPS_LOGP> 1.29 > <JCHEM_LOGP> 0.2900938913333347 > <ALOGPS_LOGS> -3.43 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.199908134499974 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.210095488020452 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810836844075084 > <JCHEM_POLAR_SURFACE_AREA> 178.28 > <JCHEM_REFRACTIVITY> 154.14290000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.34e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,3S,5S,8S,10S,14S)-2,14-bis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0026729 (2alpha,5alpha,14beta-triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20+)RDKit 3D 92 95 0 0 0 0 0 0 0 0999 V2000 1.6478 0.4923 -3.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 0.3660 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 0.2467 -1.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8636 1.2601 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 1.6465 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 2.7289 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 1.1753 -0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -1.1562 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 -1.5593 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 -1.3386 -0.7001 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3150 -2.3014 -1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -1.8566 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 -1.1423 1.5251 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3096 -1.8003 2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -1.5946 3.5361 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2626 -2.1881 4.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 -1.9565 5.6117 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0265 -2.4905 6.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -1.6897 5.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -2.6509 6.2252 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5939 -2.4080 7.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 -2.1370 5.5457 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9036 -2.8784 6.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 -2.2682 4.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8470 -1.6789 3.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 0.3255 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 1.2765 1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.0581 2.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 2.6833 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 2.8414 -0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1725 3.9369 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 5.1922 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 6.2061 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 5.4641 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 1.5888 -0.7294 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0642 0.7577 -1.7442 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8168 1.7108 -2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 1.7975 -3.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 2.8434 -4.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 1.1320 -3.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 0.1808 -1.1992 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6301 0.7667 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5828 -0.2860 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 1.6283 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 0.5762 -3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 0.4668 -4.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 0.3984 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 2.3041 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 3.1929 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 3.5019 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -1.8901 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 -1.2176 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -0.9848 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -2.6126 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -2.1576 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 -2.1766 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -3.3490 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.0085 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 -2.8934 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -1.3042 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -0.5162 3.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.8732 5.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -2.4518 7.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 -3.5191 5.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -2.1058 6.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -3.7374 6.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 -2.7187 7.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -1.0938 5.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6465 -2.6302 5.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 -3.3281 3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 -1.6896 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 0.9691 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 1.9100 3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 0.1782 3.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 3.0183 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 3.3594 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 3.1171 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 7.2109 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3858 6.0812 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 6.0974 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 1.9871 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 -0.0798 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4165 2.5647 -5.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 2.9199 -5.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 3.8123 -4.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 0.7955 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 -0.8683 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4498 0.2100 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 -0.9799 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 2.1116 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 0.9972 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 2.4206 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 41 2 1 0 2 3 1 0 3 8 1 0 8 9 1 0 35 36 1 0 24 22 1 0 3 4 1 0 24 15 1 0 41 36 1 0 2 1 2 3 16 17 1 0 41 86 1 1 17 20 1 0 36 37 1 0 27 26 2 0 10 11 1 6 29 30 1 0 42 43 1 6 30 35 1 0 35 81 1 6 35 42 1 0 30 31 1 0 13 14 1 0 42 26 1 0 27 28 1 0 20 22 1 0 31 32 1 0 26 13 1 0 32 33 1 0 32 34 2 0 13 12 1 0 4 5 1 0 5 6 1 0 12 10 1 0 5 7 2 0 10 41 1 0 37 38 1 0 15 14 1 0 38 40 2 0 24 25 1 0 38 39 1 0 18 19 1 0 27 29 1 0 42 44 1 0 15 16 1 0 22 23 1 0 20 21 1 0 17 18 1 0 23 69 1 0 22 68 1 6 21 67 1 0 20 66 1 1 15 61 1 6 24 70 1 1 25 71 1 0 18 63 1 0 18 64 1 0 17 62 1 6 29 75 1 0 29 76 1 0 30 77 1 6 13 60 1 1 12 58 1 0 12 59 1 0 3 47 1 6 8 51 1 0 8 52 1 0 9 53 1 0 9 54 1 0 36 82 1 6 1 45 1 0 1 46 1 0 11 55 1 0 11 56 1 0 11 57 1 0 43 87 1 0 43 88 1 0 43 89 1 0 28 72 1 0 28 73 1 0 28 74 1 0 33 78 1 0 33 79 1 0 33 80 1 0 6 48 1 0 6 49 1 0 6 50 1 0 39 83 1 0 39 84 1 0 39 85 1 0 19 65 1 0 44 90 1 0 44 91 1 0 44 92 1 0 M END PDB for NP0026729 (2alpha,5alpha,14beta-triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20+)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 1.648 0.492 -3.401 0.00 0.00 C+0 HETATM 2 C UNK 0 1.585 0.366 -2.062 0.00 0.00 C+0 HETATM 3 C UNK 0 2.876 0.247 -1.266 0.00 0.00 C+0 HETATM 4 O UNK 0 2.864 1.260 -0.247 0.00 0.00 O+0 HETATM 5 C UNK 0 4.080 1.647 0.218 0.00 0.00 C+0 HETATM 6 C UNK 0 3.917 2.729 1.241 0.00 0.00 C+0 HETATM 7 O UNK 0 5.157 1.175 -0.119 0.00 0.00 O+0 HETATM 8 C UNK 0 2.946 -1.156 -0.651 0.00 0.00 C+0 HETATM 9 C UNK 0 1.666 -1.559 0.094 0.00 0.00 C+0 HETATM 10 C UNK 0 0.333 -1.339 -0.700 0.00 0.00 C+0 HETATM 11 C UNK 0 0.315 -2.301 -1.927 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.839 -1.857 0.204 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.184 -1.142 1.525 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.310 -1.800 2.118 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.382 -1.595 3.536 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.263 -2.188 4.190 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.281 -1.956 5.612 0.00 0.00 C+0 HETATM 18 C UNK 0 0.027 -2.490 6.209 0.00 0.00 C+0 HETATM 19 O UNK 0 1.125 -1.690 5.760 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.504 -2.651 6.225 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.594 -2.408 7.630 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.776 -2.137 5.546 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.904 -2.878 6.040 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.677 -2.268 4.027 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.847 -1.679 3.439 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.478 0.326 1.323 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.644 1.276 1.823 0.00 0.00 C+0 HETATM 28 C UNK 0 0.421 1.058 2.869 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.636 2.683 1.256 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.216 2.841 -0.172 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.172 3.937 -0.169 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.648 5.192 -0.131 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.750 6.206 -0.153 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.458 5.464 -0.079 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.965 1.589 -0.729 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.064 0.758 -1.744 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.817 1.711 -2.822 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.757 1.798 -3.803 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.360 2.843 -4.799 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.780 1.132 -3.869 0.00 0.00 O+0 HETATM 41 C UNK 0 0.310 0.181 -1.199 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.630 0.767 0.404 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.583 -0.286 -0.224 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.617 1.628 1.258 0.00 0.00 C+0 HETATM 45 H UNK 0 2.601 0.576 -3.917 0.00 0.00 H+0 HETATM 46 H UNK 0 0.773 0.467 -4.037 0.00 0.00 H+0 HETATM 47 H UNK 0 3.741 0.398 -1.924 0.00 0.00 H+0 HETATM 48 H UNK 0 3.531 2.304 2.170 0.00 0.00 H+0 HETATM 49 H UNK 0 4.888 3.193 1.435 0.00 0.00 H+0 HETATM 50 H UNK 0 3.242 3.502 0.864 0.00 0.00 H+0 HETATM 51 H UNK 0 3.148 -1.890 -1.440 0.00 0.00 H+0 HETATM 52 H UNK 0 3.784 -1.218 0.054 0.00 0.00 H+0 HETATM 53 H UNK 0 1.631 -0.985 1.026 0.00 0.00 H+0 HETATM 54 H UNK 0 1.757 -2.613 0.390 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.591 -2.158 -2.526 0.00 0.00 H+0 HETATM 56 H UNK 0 1.172 -2.177 -2.594 0.00 0.00 H+0 HETATM 57 H UNK 0 0.331 -3.349 -1.603 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.731 -2.009 -0.402 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.599 -2.893 0.493 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.316 -1.304 2.167 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.422 -0.516 3.736 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.315 -0.873 5.790 0.00 0.00 H+0 HETATM 63 H UNK 0 0.014 -2.452 7.302 0.00 0.00 H+0 HETATM 64 H UNK 0 0.211 -3.519 5.881 0.00 0.00 H+0 HETATM 65 H UNK 0 1.932 -2.106 6.108 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.434 -3.737 6.088 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.487 -2.719 7.886 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.964 -1.094 5.830 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.646 -2.630 5.453 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.689 -3.328 3.744 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.679 -1.690 2.476 0.00 0.00 H+0 HETATM 72 H UNK 0 1.405 0.969 2.402 0.00 0.00 H+0 HETATM 73 H UNK 0 0.446 1.910 3.558 0.00 0.00 H+0 HETATM 74 H UNK 0 0.242 0.178 3.490 0.00 0.00 H+0 HETATM 75 H UNK 0 0.410 3.018 1.201 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.121 3.359 1.970 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.408 3.117 -0.860 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.319 7.211 -0.132 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.386 6.081 0.728 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.336 6.097 -1.069 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.793 1.987 -1.335 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.625 -0.080 -2.165 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.417 2.565 -5.274 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.131 2.920 -5.571 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.269 3.812 -4.301 0.00 0.00 H+0 HETATM 86 H UNK 0 0.525 0.796 -0.328 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.149 -0.868 -1.034 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.450 0.210 -0.681 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.982 -0.980 0.519 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.367 2.112 0.620 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.152 0.997 1.978 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.146 2.421 1.842 0.00 0.00 H+0 CONECT 1 2 45 46 CONECT 2 41 3 1 CONECT 3 2 8 4 47 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 48 49 50 CONECT 7 5 CONECT 8 3 9 51 52 CONECT 9 10 8 53 54 CONECT 10 9 11 12 41 CONECT 11 10 55 56 57 CONECT 12 13 10 58 59 CONECT 13 14 26 12 60 CONECT 14 13 15 CONECT 15 24 14 16 61 CONECT 16 17 15 CONECT 17 16 20 18 62 CONECT 18 19 17 63 64 CONECT 19 18 65 CONECT 20 17 22 21 66 CONECT 21 20 67 CONECT 22 24 20 23 68 CONECT 23 22 69 CONECT 24 22 15 25 70 CONECT 25 24 71 CONECT 26 27 42 13 CONECT 27 26 28 29 CONECT 28 27 72 73 74 CONECT 29 30 27 75 76 CONECT 30 29 35 31 77 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 78 79 80 CONECT 34 32 CONECT 35 36 30 81 42 CONECT 36 35 41 37 82 CONECT 37 36 38 CONECT 38 37 40 39 CONECT 39 38 83 84 85 CONECT 40 38 CONECT 41 2 36 86 10 CONECT 42 43 35 26 44 CONECT 43 42 87 88 89 CONECT 44 42 90 91 92 CONECT 45 1 CONECT 46 1 CONECT 47 3 CONECT 48 6 CONECT 49 6 CONECT 50 6 CONECT 51 8 CONECT 52 8 CONECT 53 9 CONECT 54 9 CONECT 55 11 CONECT 56 11 CONECT 57 11 CONECT 58 12 CONECT 59 12 CONECT 60 13 CONECT 61 15 CONECT 62 17 CONECT 63 18 CONECT 64 18 CONECT 65 19 CONECT 66 20 CONECT 67 21 CONECT 68 22 CONECT 69 23 CONECT 70 24 CONECT 71 25 CONECT 72 28 CONECT 73 28 CONECT 74 28 CONECT 75 29 CONECT 76 29 CONECT 77 30 CONECT 78 33 CONECT 79 33 CONECT 80 33 CONECT 81 35 CONECT 82 36 CONECT 83 39 CONECT 84 39 CONECT 85 39 CONECT 86 41 CONECT 87 43 CONECT 88 43 CONECT 89 43 CONECT 90 44 CONECT 91 44 CONECT 92 44 MASTER 0 0 0 0 0 0 0 0 92 0 190 0 END 3D PDB for NP0026729 (2alpha,5alpha,14beta-triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20+)SMILES for NP0026729 (2alpha,5alpha,14beta-triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C3=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])C(=C([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])C2([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0026729 (2alpha,5alpha,14beta-triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20+)InChI=1S/C32H48O12/c1-14-11-20(41-17(4)35)25-29(42-18(5)36)24-15(2)19(40-16(3)34)9-10-32(24,8)12-21(23(14)31(25,6)7)43-30-28(39)27(38)26(37)22(13-33)44-30/h19-22,24-30,33,37-39H,2,9-13H2,1,3-8H3/t19-,20-,21-,22+,24-,25-,26+,27-,28+,29-,30+,32-/m0/s1 Structure for NP0026729 (2alpha,5alpha,14beta-triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20+)3D Structure for NP0026729 (2alpha,5alpha,14beta-triacetoxy-10beta-O-(beta-D-glucopyranosyl)taxa-4(20+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H48O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.7240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.31458 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,3S,5S,8S,10S,14S)-2,14-bis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,3S,5S,8S,10S,14S)-2,14-bis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C3=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])C(=C([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])C2([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H48O12/c1-14-11-20(41-17(4)35)25-29(42-18(5)36)24-15(2)19(40-16(3)34)9-10-32(24,8)12-21(23(14)31(25,6)7)43-30-28(39)27(38)26(37)22(13-33)44-30/h19-22,24-30,33,37-39H,2,9-13H2,1,3-8H3/t19-,20-,21-,22+,24-,25-,26+,27-,28+,29-,30+,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BSVMROXOOJSMOG-KQFDOWPZSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 9471548 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 11296563 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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