Showing NP-Card for Cornusiin F (NP0074232)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 19:23:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 19:23:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0074232 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cornusiin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (1R,2S)-1-[(11S,12S)-16-[6-({[(1R,2R)-1-[(10S,11R)-5-[6-({[(1R,2R)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,4,5,11,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-12-yl]-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Cornusiin F is found in Cornus officinalis . It was first documented in 2022 (PMID: 35489815). Based on a literature review a significant number of articles have been published on (1R,2S)-1-[(11S,12S)-16-[6-({[(1R,2R)-1-[(10S,11R)-5-[6-({[(1R,2R)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,4,5,11,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-12-yl]-2-hydroxy-3-oxopropyl 3,4,5-trihydroxybenzoate (PMID: 35489814) (PMID: 35489813) (PMID: 35489812) (PMID: 35489811). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0074232 (Cornusiin F)Mrv1652304282221232D 157170 0 0 1 0 999 V2000 0.9265 10.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 11.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 11.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 11.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 11.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 10.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 9.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 11.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 10.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 9.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 9.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 9.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 9.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 10.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 11.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 11.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 11.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 12.6714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2265 13.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 13.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 12.6714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0771 13.2234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9908 14.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 14.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3151 13.7836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1472 15.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9677 15.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4526 14.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 13.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1170 13.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5491 14.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2664 12.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4459 12.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8840 13.0519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5138 13.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 13.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9599 13.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8737 14.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 15.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0338 15.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5412 15.2405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7136 13.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3032 16.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8183 16.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9978 16.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6623 15.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5129 17.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 17.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 16.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 16.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 17.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 17.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 17.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5431 18.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 18.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 19.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3937 20.0320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2142 20.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6991 19.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 20.6995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0883 20.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 19.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 19.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 19.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 19.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 18.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 19.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 20.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 20.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 21.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 19.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 18.1798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 21.4532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0514 21.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1376 22.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 22.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7816 23.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 23.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 24.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 23.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2124 23.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9570 23.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 23.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 22.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 22.1676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1442 22.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 24.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 25.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5284 25.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0804 24.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8874 25.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7833 26.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 25.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2232 24.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0078 24.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1794 23.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5663 22.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9640 23.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6209 24.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 25.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 16.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 15.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8418 15.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1539 17.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0569 16.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8765 11.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 11.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7078 10.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7164 10.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3838 11.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 10.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2237 10.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5563 9.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8026 9.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6425 8.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9774 9.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8049 11.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 8.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 8.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 9.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 12.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 12.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 13.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 13.3859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5140 14.1003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3110 14.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 13.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 12.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 12.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 11.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 11.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 10.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5485 10.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 11.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5485 11.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 11.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 9.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 9.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 14.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 14.1003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1640 14.1003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5765 14.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 13.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 12.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 14.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 15.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 15.5293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 16.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 16.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 16.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 17.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 17.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 16.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 18.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 18.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 16.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 9.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 22 34 1 0 0 0 0 34 35 1 6 0 0 0 29 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 28 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 37 42 1 0 0 0 0 27 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 26 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 48 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 57 56 1 6 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 57 60 1 0 0 0 0 60 61 1 6 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 64 69 1 0 0 0 0 68 70 1 0 0 0 0 67 71 1 0 0 0 0 66 72 1 0 0 0 0 73 60 1 6 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 73 85 1 0 0 0 0 85 86 1 1 0 0 0 80 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 79 90 1 0 0 0 0 90 91 1 0 0 0 0 89 92 1 0 0 0 0 88 93 1 0 0 0 0 78 94 1 0 0 0 0 94 95 2 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 77 97 1 0 0 0 0 96 98 1 0 0 0 0 95 99 1 0 0 0 0 94100 1 0 0 0 0 51101 1 0 0 0 0 50102 1 0 0 0 0 49103 1 0 0 0 0 44104 1 0 0 0 0 43105 1 0 0 0 0 21106 1 1 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 107109 1 0 0 0 0 109110 2 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 109114 1 0 0 0 0 113115 1 0 0 0 0 112116 1 0 0 0 0 111117 1 0 0 0 0 12118 1 0 0 0 0 11119 1 0 0 0 0 10120 1 0 0 0 0 4121 1 0 0 0 0 121122 2 0 0 0 0 121123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 2 0 0 0 0 128130 1 0 0 0 0 130131 2 0 0 0 0 2131 1 0 0 0 0 131132 1 0 0 0 0 132133 2 0 0 0 0 133134 1 0 0 0 0 134135 2 0 0 0 0 130135 1 0 0 0 0 134136 1 0 0 0 0 133137 1 0 0 0 0 132138 1 0 0 0 0 125139 1 6 0 0 0 124140 1 6 0 0 0 140141 1 0 0 0 0 141142 1 6 0 0 0 141143 1 0 0 0 0 143144 2 0 0 0 0 140145 1 6 0 0 0 145146 1 0 0 0 0 146147 2 0 0 0 0 146148 1 0 0 0 0 148149 2 0 0 0 0 149150 1 0 0 0 0 150151 2 0 0 0 0 151152 1 0 0 0 0 152153 2 0 0 0 0 148153 1 0 0 0 0 152154 1 0 0 0 0 151155 1 0 0 0 0 150156 1 0 0 0 0 1157 1 0 0 0 0 M END 3D MOL for NP0074232 (Cornusiin F)RDKit 3D 227240 0 0 0 0 0 0 0 0999 V2000 4.8496 7.0907 0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 7.3909 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0215 6.5893 -1.6569 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7569 5.5126 -1.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 5.9923 -2.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9536 6.9001 -2.9497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 6.9358 -2.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 6.0652 -1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 7.8398 -3.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 7.6423 -2.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 8.4407 -3.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 8.2331 -2.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 9.4907 -3.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 10.3080 -4.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 9.7172 -4.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 10.7865 -5.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 8.8801 -3.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 4.8283 -3.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1211 4.1944 -3.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 3.7039 -4.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 2.9426 -4.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 3.9699 -5.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 4.7562 -6.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 5.2279 -7.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 4.8761 -8.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 5.2441 -9.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 4.0520 -7.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 3.7700 -8.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 3.6222 -6.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 2.8076 -6.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 1.7623 -6.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 0.5304 -6.7251 C 0 0 0 0 0 0 0 0 0 0 0 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for NP0074232 (Cornusiin F)Mrv1652304282221232D 157170 0 0 1 0 999 V2000 0.9265 10.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 11.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 11.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 11.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 11.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 10.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 9.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 11.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 10.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 9.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 9.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 9.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 9.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 10.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 11.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 11.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 11.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 12.6714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2265 13.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 13.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 12.6714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0771 13.2234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9908 14.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 14.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3151 13.7836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1472 15.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9677 15.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4526 14.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 13.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1170 13.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5491 14.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2664 12.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4459 12.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8840 13.0519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5138 13.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 13.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9599 13.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8737 14.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 15.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0338 15.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5412 15.2405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7136 13.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3032 16.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8183 16.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9978 16.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6623 15.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5129 17.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 17.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 16.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 16.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 17.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 17.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 17.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5431 18.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 18.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 19.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3937 20.0320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2142 20.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6991 19.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 20.6995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0883 20.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 19.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 19.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 19.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 19.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 18.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 19.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 20.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 20.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 21.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 19.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 18.1798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 21.4532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0514 21.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1376 22.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 22.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7816 23.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 23.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 24.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 23.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2124 23.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9570 23.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 23.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 22.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 22.1676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1442 22.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 24.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 25.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5284 25.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0804 24.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8874 25.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7833 26.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 25.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2232 24.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0078 24.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1794 23.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5663 22.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9640 23.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6209 24.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 25.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 16.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 15.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8418 15.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1539 17.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0569 16.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8765 11.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 11.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7078 10.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7164 10.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3838 11.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 10.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2237 10.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5563 9.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8026 9.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6425 8.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9774 9.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8049 11.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 8.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 8.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 9.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 12.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 12.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 13.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 13.3859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5140 14.1003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3110 14.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 13.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 12.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 12.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 11.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 11.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 10.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5485 10.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 11.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5485 11.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 11.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 9.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 9.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 14.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 14.1003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1640 14.1003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5765 14.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 13.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 12.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 14.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 15.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 15.5293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 16.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 16.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 16.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 17.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 17.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 16.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 18.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 18.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 16.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 9.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 22 34 1 0 0 0 0 34 35 1 6 0 0 0 29 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 28 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 37 42 1 0 0 0 0 27 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 26 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 48 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 57 56 1 6 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 57 60 1 0 0 0 0 60 61 1 6 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 64 69 1 0 0 0 0 68 70 1 0 0 0 0 67 71 1 0 0 0 0 66 72 1 0 0 0 0 73 60 1 6 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 73 85 1 0 0 0 0 85 86 1 1 0 0 0 80 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 79 90 1 0 0 0 0 90 91 1 0 0 0 0 89 92 1 0 0 0 0 88 93 1 0 0 0 0 78 94 1 0 0 0 0 94 95 2 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 77 97 1 0 0 0 0 96 98 1 0 0 0 0 95 99 1 0 0 0 0 94100 1 0 0 0 0 51101 1 0 0 0 0 50102 1 0 0 0 0 49103 1 0 0 0 0 44104 1 0 0 0 0 43105 1 0 0 0 0 21106 1 1 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 107109 1 0 0 0 0 109110 2 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 109114 1 0 0 0 0 113115 1 0 0 0 0 112116 1 0 0 0 0 111117 1 0 0 0 0 12118 1 0 0 0 0 11119 1 0 0 0 0 10120 1 0 0 0 0 4121 1 0 0 0 0 121122 2 0 0 0 0 121123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 2 0 0 0 0 128130 1 0 0 0 0 130131 2 0 0 0 0 2131 1 0 0 0 0 131132 1 0 0 0 0 132133 2 0 0 0 0 133134 1 0 0 0 0 134135 2 0 0 0 0 130135 1 0 0 0 0 134136 1 0 0 0 0 133137 1 0 0 0 0 132138 1 0 0 0 0 125139 1 6 0 0 0 124140 1 6 0 0 0 140141 1 0 0 0 0 141142 1 6 0 0 0 141143 1 0 0 0 0 143144 2 0 0 0 0 140145 1 6 0 0 0 145146 1 0 0 0 0 146147 2 0 0 0 0 146148 1 0 0 0 0 148149 2 0 0 0 0 149150 1 0 0 0 0 150151 2 0 0 0 0 151152 1 0 0 0 0 152153 2 0 0 0 0 148153 1 0 0 0 0 152154 1 0 0 0 0 151155 1 0 0 0 0 150156 1 0 0 0 0 1157 1 0 0 0 0 M END > <DATABASE_ID> NP0074232 > <DATABASE_NAME> NP-MRD > <SMILES> O[C@H](C=O)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]1OC(=O)C2=CC(=C(O)C(O)=C2OC2=C(O)C(O)=C(O)C=C2C(=O)O[C@@H](C=O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]2OC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H](C=O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC[C@H]4O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@@H]1O > <INCHI_IDENTIFIER> InChI=1S/C95H70O62/c96-15-45(111)79(152-85(134)21-1-33(99)58(116)34(100)2-21)80-46(112)18-145-88(137)25-8-39(105)61(119)68(126)52(25)24-7-30(95(144)153-80)77(73(131)57(24)115)151-78-32(13-44(110)66(124)75(78)133)94(143)150-51(17-98)84(157-87(136)23-5-37(103)60(118)38(104)6-23)82-48(114)20-147-90(139)27-10-41(107)63(121)70(128)54(27)56-29(92(141)155-82)14-49(67(125)72(56)130)148-76-31(12-43(109)65(123)74(76)132)93(142)149-50(16-97)83(156-86(135)22-3-35(101)59(117)36(102)4-22)81-47(113)19-146-89(138)26-9-40(106)62(120)69(127)53(26)55-28(91(140)154-81)11-42(108)64(122)71(55)129/h1-17,45-48,50-51,79-84,99-133H,18-20H2/t45-,46+,47-,48-,50+,51+,79-,80+,81+,82+,83+,84+/m1/s1 > <INCHI_KEY> FNWNMSPJSWPVRO-ZFERKEMPSA-N > <FORMULA> C95H70O62 > <MOLECULAR_WEIGHT> 2203.543 > <EXACT_MASS> 2202.232458694 > <JCHEM_ACCEPTOR_COUNT> 49 > <JCHEM_ATOM_COUNT> 227 > <JCHEM_AVERAGE_POLARIZABILITY> 192.2153293964157 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 35 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2-(2-{[(10S,11R)-10-[(1R,2R)-2-(2-{[(11S,12S)-3,4,5,11,17,18-hexahydroxy-12-[(1R,2S)-2-hydroxy-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propyl]-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-16-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propyl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-3-oxopropyl 3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 4.12 > <JCHEM_LOGP> 4.208713046666665 > <ALOGPS_LOGS> -2.85 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 14 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 6.852952076247256 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.329043217715139 > <JCHEM_PKA_STRONGEST_BASIC> -5.910969334144345 > <JCHEM_POLAR_SURFACE_AREA> 1067.020000000001 > <JCHEM_REFRACTIVITY> 499.08689999999933 > <JCHEM_ROTATABLE_BOND_COUNT> 28 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.08e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2-(2-{[(10S,11R)-10-[(1R,2R)-2-(2-{[(11S,12S)-3,4,5,11,17,18-hexahydroxy-12-[(1R,2S)-2-hydroxy-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propyl]-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-16-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propyl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-3-oxopropyl 3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0074232 (Cornusiin F)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 1.729 19.652 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.959 20.986 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 1.729 22.320 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.269 22.320 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.039 20.986 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.269 19.652 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 4.039 18.319 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 5.579 20.986 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 6.349 19.652 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.579 18.319 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.349 16.985 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.889 16.985 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.659 18.319 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 7.889 19.652 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.659 20.986 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 10.199 20.986 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 7.889 22.320 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 8.659 23.653 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.889 24.987 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 6.349 24.987 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 10.199 23.653 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 11.344 24.684 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 11.183 26.215 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 12.590 26.842 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 13.655 25.729 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 13.341 28.350 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 14.873 28.511 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 15.778 27.265 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 15.939 25.733 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 15.152 25.858 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 14.092 26.975 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 15.431 23.205 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 13.899 23.044 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 12.850 24.364 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 14.026 25.358 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 17.346 25.107 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 18.592 26.012 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 18.431 27.544 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 17.024 28.170 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 16.863 29.702 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 19.677 28.449 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 19.999 25.386 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 15.499 29.918 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 14.594 31.164 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 13.063 31.003 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 12.436 29.596 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 12.157 32.249 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 10.626 32.088 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 10.000 30.681 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.468 30.520 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 7.563 31.766 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 8.189 33.173 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 9.721 33.334 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 10.347 34.740 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 11.879 34.901 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 9.442 35.986 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 10.068 37.393 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 11.600 37.554 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 12.505 36.308 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 9.163 38.639 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 7.632 38.478 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 7.005 37.071 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 7.910 35.825 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 5.474 36.910 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 4.847 35.503 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 3.316 35.342 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 2.410 36.588 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 3.037 37.995 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 4.568 38.156 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 2.132 39.241 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 0.879 36.427 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 2.689 33.936 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 9.790 40.046 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 11.296 40.366 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 11.457 41.898 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 10.070 42.567 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 12.659 43.079 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 12.339 44.585 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 10.874 45.061 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 9.368 44.741 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 9.730 44.030 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 11.120 43.367 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 7.121 43.476 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 7.441 41.969 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 9.020 41.380 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 9.603 42.805 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 8.337 45.885 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 8.813 47.350 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 10.320 47.670 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 11.350 46.525 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 12.856 46.846 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 10.796 49.135 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 7.783 48.494 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 13.483 45.615 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 14.948 45.140 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 15.268 43.633 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 14.124 42.603 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 16.733 43.157 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 16.092 46.170 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 13.644 47.147 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 6.031 31.605 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 7.842 29.113 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 10.905 29.435 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 15.221 32.571 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 16.906 30.544 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 10.969 22.320 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 11.130 20.788 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 10.655 19.323 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 12.537 20.162 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 13.783 21.067 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 15.190 20.440 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 15.351 18.909 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 14.105 18.004 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 12.698 18.630 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 14.266 16.472 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 16.758 18.283 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 16.436 21.346 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 8.659 15.651 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 5.579 15.651 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 4.334 17.413 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 4.039 23.653 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 5.579 23.653 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 3.269 24.987 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 1.729 24.987 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 0.959 26.321 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 -0.581 26.321 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 -1.351 24.987 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 -0.581 23.653 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 0.959 23.653 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 -1.351 22.320 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -0.581 20.986 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -1.351 19.652 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -2.891 19.652 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 -3.661 20.986 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 -2.891 22.320 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 -5.201 20.986 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 -3.661 18.319 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 -0.581 18.319 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 0.798 27.852 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 2.499 26.321 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 4.039 26.321 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 4.809 27.654 0.000 0.00 0.00 O+0 HETATM 143 C UNK 0 4.809 24.987 0.000 0.00 0.00 C+0 HETATM 144 O UNK 0 6.055 24.082 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 1.729 27.654 0.000 0.00 0.00 O+0 HETATM 146 C UNK 0 2.499 28.988 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 4.039 28.988 0.000 0.00 0.00 O+0 HETATM 148 C UNK 0 1.729 30.322 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 0.189 30.322 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 -0.581 31.655 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 0.189 32.989 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 1.729 32.989 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 2.499 31.655 0.000 0.00 0.00 C+0 HETATM 154 O UNK 0 2.050 34.495 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 -0.581 34.323 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 -2.121 31.655 0.000 0.00 0.00 O+0 HETATM 157 O UNK 0 0.959 18.319 0.000 0.00 0.00 O+0 CONECT 1 2 6 157 CONECT 2 1 3 131 CONECT 3 2 4 CONECT 4 3 5 121 CONECT 5 4 6 8 CONECT 6 5 1 7 CONECT 7 6 CONECT 8 5 9 CONECT 9 8 10 14 CONECT 10 9 11 120 CONECT 11 10 12 119 CONECT 12 11 13 118 CONECT 13 12 14 CONECT 14 13 9 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 21 CONECT 19 18 20 CONECT 20 19 CONECT 21 18 22 106 CONECT 22 21 23 34 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 46 CONECT 27 26 28 43 CONECT 28 27 29 39 CONECT 29 28 30 36 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 CONECT 34 33 22 35 CONECT 35 34 CONECT 36 29 37 CONECT 37 36 38 42 CONECT 38 37 39 41 CONECT 39 38 28 40 CONECT 40 39 CONECT 41 38 CONECT 42 37 CONECT 43 27 44 105 CONECT 44 43 45 104 CONECT 45 44 46 47 CONECT 46 45 26 CONECT 47 45 48 CONECT 48 47 49 53 CONECT 49 48 50 103 CONECT 50 49 51 102 CONECT 51 50 52 101 CONECT 52 51 53 CONECT 53 52 48 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 60 CONECT 58 57 59 CONECT 59 58 CONECT 60 57 61 73 CONECT 61 60 62 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 69 CONECT 65 64 66 CONECT 66 65 67 72 CONECT 67 66 68 71 CONECT 68 67 69 70 CONECT 69 68 64 CONECT 70 68 CONECT 71 67 CONECT 72 66 CONECT 73 60 74 85 CONECT 74 73 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 97 CONECT 78 77 79 94 CONECT 79 78 80 90 CONECT 80 79 81 87 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 CONECT 84 83 85 CONECT 85 84 73 86 CONECT 86 85 CONECT 87 80 88 CONECT 88 87 89 93 CONECT 89 88 90 92 CONECT 90 89 79 91 CONECT 91 90 CONECT 92 89 CONECT 93 88 CONECT 94 78 95 100 CONECT 95 94 96 99 CONECT 96 95 97 98 CONECT 97 96 77 CONECT 98 96 CONECT 99 95 CONECT 100 94 CONECT 101 51 CONECT 102 50 CONECT 103 49 CONECT 104 44 CONECT 105 43 CONECT 106 21 107 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 110 114 CONECT 110 109 111 CONECT 111 110 112 117 CONECT 112 111 113 116 CONECT 113 112 114 115 CONECT 114 113 109 CONECT 115 113 CONECT 116 112 CONECT 117 111 CONECT 118 12 CONECT 119 11 CONECT 120 10 CONECT 121 4 122 123 CONECT 122 121 CONECT 123 121 124 CONECT 124 123 125 140 CONECT 125 124 126 139 CONECT 126 125 127 CONECT 127 126 128 CONECT 128 127 129 130 CONECT 129 128 CONECT 130 128 131 135 CONECT 131 130 2 132 CONECT 132 131 133 138 CONECT 133 132 134 137 CONECT 134 133 135 136 CONECT 135 134 130 CONECT 136 134 CONECT 137 133 CONECT 138 132 CONECT 139 125 CONECT 140 124 141 145 CONECT 141 140 142 143 CONECT 142 141 CONECT 143 141 144 CONECT 144 143 CONECT 145 140 146 CONECT 146 145 147 148 CONECT 147 146 CONECT 148 146 149 153 CONECT 149 148 150 CONECT 150 149 151 156 CONECT 151 150 152 155 CONECT 152 151 153 154 CONECT 153 152 148 CONECT 154 152 CONECT 155 151 CONECT 156 150 CONECT 157 1 MASTER 0 0 0 0 0 0 0 0 157 0 340 0 END SMILES for NP0074232 (Cornusiin F)O[C@H](C=O)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]1OC(=O)C2=CC(=C(O)C(O)=C2OC2=C(O)C(O)=C(O)C=C2C(=O)O[C@@H](C=O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]2OC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H](C=O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC[C@H]4O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@@H]1O INCHI for NP0074232 (Cornusiin F)InChI=1S/C95H70O62/c96-15-45(111)79(152-85(134)21-1-33(99)58(116)34(100)2-21)80-46(112)18-145-88(137)25-8-39(105)61(119)68(126)52(25)24-7-30(95(144)153-80)77(73(131)57(24)115)151-78-32(13-44(110)66(124)75(78)133)94(143)150-51(17-98)84(157-87(136)23-5-37(103)60(118)38(104)6-23)82-48(114)20-147-90(139)27-10-41(107)63(121)70(128)54(27)56-29(92(141)155-82)14-49(67(125)72(56)130)148-76-31(12-43(109)65(123)74(76)132)93(142)149-50(16-97)83(156-86(135)22-3-35(101)59(117)36(102)4-22)81-47(113)19-146-89(138)26-9-40(106)62(120)69(127)53(26)55-28(91(140)154-81)11-42(108)64(122)71(55)129/h1-17,45-48,50-51,79-84,99-133H,18-20H2/t45-,46+,47-,48-,50+,51+,79-,80+,81+,82+,83+,84+/m1/s1 3D Structure for NP0074232 (Cornusiin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C95H70O62 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2203.5430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2202.23246 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2-(2-{[(10S,11R)-10-[(1R,2R)-2-(2-{[(11S,12S)-3,4,5,11,17,18-hexahydroxy-12-[(1R,2S)-2-hydroxy-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propyl]-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-16-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propyl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-3-oxopropyl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2-(2-{[(10S,11R)-10-[(1R,2R)-2-(2-{[(11S,12S)-3,4,5,11,17,18-hexahydroxy-12-[(1R,2S)-2-hydroxy-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propyl]-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-16-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propyl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-3-oxopropyl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | O[C@H](C=O)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]1OC(=O)C2=CC(=C(O)C(O)=C2OC2=C(O)C(O)=C(O)C=C2C(=O)O[C@@H](C=O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]2OC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H](C=O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC[C@H]4O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C95H70O62/c96-15-45(111)79(152-85(134)21-1-33(99)58(116)34(100)2-21)80-46(112)18-145-88(137)25-8-39(105)61(119)68(126)52(25)24-7-30(95(144)153-80)77(73(131)57(24)115)151-78-32(13-44(110)66(124)75(78)133)94(143)150-51(17-98)84(157-87(136)23-5-37(103)60(118)38(104)6-23)82-48(114)20-147-90(139)27-10-41(107)63(121)70(128)54(27)56-29(92(141)155-82)14-49(67(125)72(56)130)148-76-31(12-43(109)65(123)74(76)132)93(142)149-50(16-97)83(156-86(135)22-3-35(101)59(117)36(102)4-22)81-47(113)19-146-89(138)26-9-40(106)62(120)69(127)53(26)55-28(91(140)154-81)11-42(108)64(122)71(55)129/h1-17,45-48,50-51,79-84,99-133H,18-20H2/t45-,46+,47-,48-,50+,51+,79-,80+,81+,82+,83+,84+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FNWNMSPJSWPVRO-ZFERKEMPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 163104020 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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