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Showing NP-Card for isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside (NP0031417)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 22:30:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:59:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0031417 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside is found in Cucumis sativus. It was first documented in 2001 (Abou-Zaid,M. M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)Mrv1652306202100303D 110116 0 0 0 0 999 V2000 3.8049 3.3256 -2.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 2.6284 -3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 1.2755 -4.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 0.7363 -3.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 -0.6146 -4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -1.3062 -3.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 -2.5841 -3.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 -3.1719 -4.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 -4.4198 -4.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 -2.5002 -5.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -1.2205 -5.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 2.9428 -4.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 4.2226 -4.1071 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2178 4.4044 -4.8629 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6673 3.3279 -4.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 3.3935 -5.1756 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7637 2.3186 -4.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 1.0516 -5.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5698 -0.0688 -4.2492 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7702 0.0577 -2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 0.3985 -2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 0.6741 -4.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 0.4744 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 0.2007 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 0.2875 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 0.0192 1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 0.1252 2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 0.7516 4.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 0.8516 5.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.3352 5.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 0.3559 6.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.2383 7.2475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3576 0.6656 8.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.4705 9.3269 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0132 0.8236 10.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3944 -0.4764 10.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 1.5604 10.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3066 2.3675 11.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 2.1923 9.2455 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7847 2.2123 9.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.4217 7.9348 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5983 2.1456 7.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 -0.2904 3.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.3889 2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.3344 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -0.4334 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.7415 0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -0.1464 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -0.2208 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 -0.5686 -1.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -1.3545 -4.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 -1.6998 -5.8975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7761 -3.1238 -6.3328 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4314 -3.1733 -6.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -0.6840 -7.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8727 -0.9444 -8.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 0.7299 -6.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0334 1.6728 -7.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 4.6987 -4.8271 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9053 4.8152 -5.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 5.8892 -5.1938 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3963 7.1152 -4.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 5.7674 -4.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4267 6.8333 -4.9912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 0.7508 -4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 1.2994 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 -0.8607 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 -3.1164 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5405 -4.7029 -5.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -2.9472 -6.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -0.7033 -6.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 5.0106 -4.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 4.2309 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 4.3155 -5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 3.3306 -6.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 1.0876 -5.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -0.0625 -3.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 1.6544 -4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 0.7341 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 1.1792 4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 1.3276 6.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 2.2153 6.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 2.4695 9.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 1.4226 11.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 0.7101 9.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -0.9863 9.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 0.5700 10.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 1.8063 11.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 3.2439 9.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 2.5938 10.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1387 0.4426 8.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 2.2896 7.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -0.6997 3.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -0.8788 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 -0.5680 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 -0.7423 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -1.7150 -5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -3.4790 -7.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -3.8160 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -2.8452 -6.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -0.6970 -7.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -1.6923 -8.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 0.8390 -6.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 1.3092 -8.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 4.7275 -3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 3.9393 -5.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 5.9738 -6.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 7.0490 -5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 5.8839 -3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 7.6437 -4.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 48 46 1 0 0 0 0 46 45 1 0 0 0 0 45 26 2 0 0 0 0 26 25 1 0 0 0 0 46 47 2 0 0 0 0 21 22 1 0 0 0 0 35 36 1 0 0 0 0 49 50 1 0 0 0 0 32 41 1 0 0 0 0 26 27 1 0 0 0 0 19 18 1 0 0 0 0 27 28 2 0 0 0 0 18 57 1 0 0 0 0 28 29 1 0 0 0 0 57 55 1 0 0 0 0 29 30 2 0 0 0 0 55 52 1 0 0 0 0 30 43 1 0 0 0 0 52 51 1 0 0 0 0 43 44 2 0 0 0 0 44 27 1 0 0 0 0 30 31 1 0 0 0 0 51 19 1 0 0 0 0 55 56 1 0 0 0 0 57 58 1 0 0 0 0 18 17 1 0 0 0 0 41 39 1 0 0 0 0 48 49 2 0 0 0 0 49 20 1 0 0 0 0 39 37 1 0 0 0 0 16 59 1 0 0 0 0 59 61 1 0 0 0 0 61 63 1 0 0 0 0 63 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 63 64 1 0 0 0 0 61 62 1 0 0 0 0 59 60 1 0 0 0 0 13 12 1 0 0 0 0 20 21 2 0 0 0 0 53 54 1 0 0 0 0 37 34 1 0 0 0 0 21 23 1 0 0 0 0 7 8 2 0 0 0 0 23 24 2 0 0 0 0 8 10 1 0 0 0 0 24 48 1 0 0 0 0 10 11 2 0 0 0 0 34 33 1 0 0 0 0 11 5 1 0 0 0 0 33 32 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 4 1 0 0 0 0 37 38 1 0 0 0 0 4 3 2 0 0 0 0 39 40 1 0 0 0 0 3 2 1 0 0 0 0 2 12 1 0 0 0 0 41 42 1 0 0 0 0 8 9 1 0 0 0 0 24 25 1 0 0 0 0 2 1 2 0 0 0 0 34 35 1 0 0 0 0 32 31 1 0 0 0 0 52 53 1 0 0 0 0 19 20 1 0 0 0 0 14 13 1 0 0 0 0 16 17 1 0 0 0 0 32 82 1 6 0 0 0 37 87 1 1 0 0 0 38 88 1 0 0 0 0 39 89 1 6 0 0 0 40 90 1 0 0 0 0 41 91 1 1 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 34 83 1 6 0 0 0 36 86 1 0 0 0 0 42 92 1 0 0 0 0 19 77 1 1 0 0 0 55101 1 6 0 0 0 56102 1 0 0 0 0 57103 1 1 0 0 0 58104 1 0 0 0 0 18 76 1 6 0 0 0 53 98 1 0 0 0 0 53 99 1 0 0 0 0 52 97 1 1 0 0 0 23 79 1 0 0 0 0 45 95 1 0 0 0 0 22 78 1 0 0 0 0 50 96 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 43 93 1 0 0 0 0 44 94 1 0 0 0 0 16 75 1 6 0 0 0 63109 1 1 0 0 0 64110 1 0 0 0 0 61107 1 6 0 0 0 62108 1 0 0 0 0 59105 1 1 0 0 0 60106 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 14 74 1 6 0 0 0 54100 1 0 0 0 0 7 68 1 0 0 0 0 10 70 1 0 0 0 0 11 71 1 0 0 0 0 6 67 1 0 0 0 0 4 66 1 0 0 0 0 3 65 1 0 0 0 0 9 69 1 0 0 0 0 M END 3D MOL for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)RDKit 3D 110116 0 0 0 0 0 0 0 0999 V2000 3.8049 3.3256 -2.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 2.6284 -3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 1.2755 -4.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 0.7363 -3.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 -0.6146 -4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -1.3062 -3.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 -2.5841 -3.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 -3.1719 -4.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 -4.4198 -4.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 -2.5002 -5.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -1.2205 -5.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 2.9428 -4.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 4.2226 -4.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 4.4044 -4.8629 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6673 3.3279 -4.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 3.3935 -5.1756 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7637 2.3186 -4.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 1.0516 -5.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5698 -0.0688 -4.2492 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7702 0.0577 -2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 0.3985 -2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 0.6741 -4.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 0.4744 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 0.2007 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 0.2875 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 0.0192 1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 0.1252 2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 0.7516 4.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 0.8516 5.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.3352 5.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 0.3559 6.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.2383 7.2475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3576 0.6656 8.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.4705 9.3269 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0132 0.8236 10.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 -0.4764 10.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 1.5604 10.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3066 2.3675 11.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 2.1923 9.2455 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7847 2.2123 9.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.4217 7.9348 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5983 2.1456 7.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 -0.2904 3.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.3889 2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.3344 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -0.4334 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.7415 0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -0.1464 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -0.2208 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 -0.5686 -1.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -1.3545 -4.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 -1.6998 -5.8975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7761 -3.1238 -6.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -3.1733 -6.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -0.6840 -7.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8727 -0.9444 -8.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 0.7299 -6.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0334 1.6728 -7.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 4.6987 -4.8271 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9053 4.8152 -5.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 5.8892 -5.1938 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3963 7.1152 -4.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 5.7674 -4.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4267 6.8333 -4.9912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 0.7508 -4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 1.2994 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 -0.8607 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 -3.1164 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5405 -4.7029 -5.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -2.9472 -6.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -0.7033 -6.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 5.0106 -4.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 4.2309 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 4.3155 -5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 3.3306 -6.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 1.0876 -5.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -0.0625 -3.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 1.6544 -4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 0.7341 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 1.1792 4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 1.3276 6.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 2.2153 6.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 2.4695 9.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 1.4226 11.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 0.7101 9.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -0.9863 9.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 0.5700 10.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 1.8063 11.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 3.2439 9.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 2.5938 10.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1387 0.4426 8.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 2.2896 7.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -0.6997 3.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -0.8788 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 -0.5680 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 -0.7423 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -1.7150 -5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -3.4790 -7.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -3.8160 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -2.8452 -6.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -0.6970 -7.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -1.6923 -8.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 0.8390 -6.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 1.3092 -8.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 4.7275 -3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 3.9393 -5.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 5.9738 -6.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 7.0490 -5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 5.8839 -3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 7.6437 -4.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 48 46 1 0 46 45 1 0 45 26 2 0 26 25 1 0 46 47 2 0 21 22 1 0 35 36 1 0 49 50 1 0 32 41 1 0 26 27 1 0 19 18 1 0 27 28 2 0 18 57 1 0 28 29 1 0 57 55 1 0 29 30 2 0 55 52 1 0 30 43 1 0 52 51 1 0 43 44 2 0 44 27 1 0 30 31 1 0 51 19 1 0 55 56 1 0 57 58 1 0 18 17 1 0 41 39 1 0 48 49 2 0 49 20 1 0 39 37 1 0 16 59 1 0 59 61 1 0 61 63 1 0 63 14 1 0 14 15 1 0 15 16 1 0 63 64 1 0 61 62 1 0 59 60 1 0 13 12 1 0 20 21 2 0 53 54 1 0 37 34 1 0 21 23 1 0 7 8 2 0 23 24 2 0 8 10 1 0 24 48 1 0 10 11 2 0 34 33 1 0 11 5 1 0 33 32 1 0 5 6 2 0 6 7 1 0 5 4 1 0 37 38 1 0 4 3 2 0 39 40 1 0 3 2 1 0 2 12 1 0 41 42 1 0 8 9 1 0 24 25 1 0 2 1 2 0 34 35 1 0 32 31 1 0 52 53 1 0 19 20 1 0 14 13 1 0 16 17 1 0 32 82 1 6 37 87 1 1 38 88 1 0 39 89 1 6 40 90 1 0 41 91 1 1 35 84 1 0 35 85 1 0 34 83 1 6 36 86 1 0 42 92 1 0 19 77 1 1 55101 1 6 56102 1 0 57103 1 1 58104 1 0 18 76 1 6 53 98 1 0 53 99 1 0 52 97 1 1 23 79 1 0 45 95 1 0 22 78 1 0 50 96 1 0 28 80 1 0 29 81 1 0 43 93 1 0 44 94 1 0 16 75 1 6 63109 1 1 64110 1 0 61107 1 6 62108 1 0 59105 1 1 60106 1 0 13 72 1 0 13 73 1 0 14 74 1 6 54100 1 0 7 68 1 0 10 70 1 0 11 71 1 0 6 67 1 0 4 66 1 0 3 65 1 0 9 69 1 0 M END 3D SDF for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)Mrv1652306202100303D 110116 0 0 0 0 999 V2000 3.8049 3.3256 -2.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 2.6284 -3.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 1.2755 -4.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 0.7363 -3.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 -0.6146 -4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -1.3062 -3.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 -2.5841 -3.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 -3.1719 -4.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 -4.4198 -4.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 -2.5002 -5.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -1.2205 -5.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 2.9428 -4.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 4.2226 -4.1071 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2178 4.4044 -4.8629 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6673 3.3279 -4.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 3.3935 -5.1756 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7637 2.3186 -4.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 1.0516 -5.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5698 -0.0688 -4.2492 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7702 0.0577 -2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 0.3985 -2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 0.6741 -4.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 0.4744 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 0.2007 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 0.2875 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 0.0192 1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 0.1252 2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 0.7516 4.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 0.8516 5.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.3352 5.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 0.3559 6.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.2383 7.2475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3576 0.6656 8.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.4705 9.3269 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0132 0.8236 10.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3944 -0.4764 10.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 1.5604 10.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3066 2.3675 11.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 2.1923 9.2455 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7847 2.2123 9.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.4217 7.9348 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5983 2.1456 7.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 -0.2904 3.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.3889 2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.3344 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -0.4334 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.7415 0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -0.1464 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -0.2208 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 -0.5686 -1.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -1.3545 -4.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 -1.6998 -5.8975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7761 -3.1238 -6.3328 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4314 -3.1733 -6.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -0.6840 -7.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8727 -0.9444 -8.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 0.7299 -6.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0334 1.6728 -7.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 4.6987 -4.8271 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9053 4.8152 -5.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 5.8892 -5.1938 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3963 7.1152 -4.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 5.7674 -4.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4267 6.8333 -4.9912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 0.7508 -4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 1.2994 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 -0.8607 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 -3.1164 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5405 -4.7029 -5.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -2.9472 -6.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -0.7033 -6.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 5.0106 -4.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 4.2309 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 4.3155 -5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 3.3306 -6.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 1.0876 -5.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -0.0625 -3.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 1.6544 -4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 0.7341 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 1.1792 4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 1.3276 6.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 2.2153 6.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 2.4695 9.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 1.4226 11.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 0.7101 9.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -0.9863 9.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 0.5700 10.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 1.8063 11.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 3.2439 9.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 2.5938 10.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1387 0.4426 8.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 2.2896 7.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -0.6997 3.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -0.8788 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 -0.5680 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 -0.7423 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -1.7150 -5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -3.4790 -7.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -3.8160 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -2.8452 -6.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -0.6970 -7.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -1.6923 -8.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 0.8390 -6.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 1.3092 -8.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 4.7275 -3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 3.9393 -5.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 5.9738 -6.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 7.0490 -5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 5.8839 -3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 7.6437 -4.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 48 46 1 0 0 0 0 46 45 1 0 0 0 0 45 26 2 0 0 0 0 26 25 1 0 0 0 0 46 47 2 0 0 0 0 21 22 1 0 0 0 0 35 36 1 0 0 0 0 49 50 1 0 0 0 0 32 41 1 0 0 0 0 26 27 1 0 0 0 0 19 18 1 0 0 0 0 27 28 2 0 0 0 0 18 57 1 0 0 0 0 28 29 1 0 0 0 0 57 55 1 0 0 0 0 29 30 2 0 0 0 0 55 52 1 0 0 0 0 30 43 1 0 0 0 0 52 51 1 0 0 0 0 43 44 2 0 0 0 0 44 27 1 0 0 0 0 30 31 1 0 0 0 0 51 19 1 0 0 0 0 55 56 1 0 0 0 0 57 58 1 0 0 0 0 18 17 1 0 0 0 0 41 39 1 0 0 0 0 48 49 2 0 0 0 0 49 20 1 0 0 0 0 39 37 1 0 0 0 0 16 59 1 0 0 0 0 59 61 1 0 0 0 0 61 63 1 0 0 0 0 63 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 63 64 1 0 0 0 0 61 62 1 0 0 0 0 59 60 1 0 0 0 0 13 12 1 0 0 0 0 20 21 2 0 0 0 0 53 54 1 0 0 0 0 37 34 1 0 0 0 0 21 23 1 0 0 0 0 7 8 2 0 0 0 0 23 24 2 0 0 0 0 8 10 1 0 0 0 0 24 48 1 0 0 0 0 10 11 2 0 0 0 0 34 33 1 0 0 0 0 11 5 1 0 0 0 0 33 32 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 4 1 0 0 0 0 37 38 1 0 0 0 0 4 3 2 0 0 0 0 39 40 1 0 0 0 0 3 2 1 0 0 0 0 2 12 1 0 0 0 0 41 42 1 0 0 0 0 8 9 1 0 0 0 0 24 25 1 0 0 0 0 2 1 2 0 0 0 0 34 35 1 0 0 0 0 32 31 1 0 0 0 0 52 53 1 0 0 0 0 19 20 1 0 0 0 0 14 13 1 0 0 0 0 16 17 1 0 0 0 0 32 82 1 6 0 0 0 37 87 1 1 0 0 0 38 88 1 0 0 0 0 39 89 1 6 0 0 0 40 90 1 0 0 0 0 41 91 1 1 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 34 83 1 6 0 0 0 36 86 1 0 0 0 0 42 92 1 0 0 0 0 19 77 1 1 0 0 0 55101 1 6 0 0 0 56102 1 0 0 0 0 57103 1 1 0 0 0 58104 1 0 0 0 0 18 76 1 6 0 0 0 53 98 1 0 0 0 0 53 99 1 0 0 0 0 52 97 1 1 0 0 0 23 79 1 0 0 0 0 45 95 1 0 0 0 0 22 78 1 0 0 0 0 50 96 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 43 93 1 0 0 0 0 44 94 1 0 0 0 0 16 75 1 6 0 0 0 63109 1 1 0 0 0 64110 1 0 0 0 0 61107 1 6 0 0 0 62108 1 0 0 0 0 59105 1 1 0 0 0 60106 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 14 74 1 6 0 0 0 54100 1 0 0 0 0 7 68 1 0 0 0 0 10 70 1 0 0 0 0 11 71 1 0 0 0 0 6 67 1 0 0 0 0 4 66 1 0 0 0 0 3 65 1 0 0 0 0 9 69 1 0 0 0 0 M END > <DATABASE_ID> NP0031417 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@@]3([H])C3=C(O[H])C([H])=C4OC(=C([H])C(=O)C4=C3O[H])C3=C([H])C([H])=C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])=C3[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25+,26-,30+,31-,32-,34-,35+,36+,37+,38-,39+,40-,41+,42+/m1/s1 > <INCHI_KEY> QYVCMCHTBHFWCZ-OIHVSQFBSA-N > <FORMULA> C42H46O22 > <MOLECULAR_WEIGHT> 902.808 > <EXACT_MASS> 902.248073121 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_ATOM_COUNT> 110 > <JCHEM_AVERAGE_POLARIZABILITY> 90.1270403664794 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate > <ALOGPS_LOGP> 0.59 > <JCHEM_LOGP> -1.3592101140000015 > <ALOGPS_LOGS> -2.87 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.745979289180175 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.138473166327281 > <JCHEM_PKA_STRONGEST_BASIC> -3.6559951456382347 > <JCHEM_POLAR_SURFACE_AREA> 361.74000000000007 > <JCHEM_REFRACTIVITY> 212.13850000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.23e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 O UNK 0 3.805 3.326 -2.976 0.00 0.00 O+0 HETATM 2 C UNK 0 3.233 2.628 -3.797 0.00 0.00 C+0 HETATM 3 C UNK 0 3.652 1.276 -4.213 0.00 0.00 C+0 HETATM 4 C UNK 0 4.769 0.736 -3.703 0.00 0.00 C+0 HETATM 5 C UNK 0 5.257 -0.615 -4.016 0.00 0.00 C+0 HETATM 6 C UNK 0 5.990 -1.306 -3.041 0.00 0.00 C+0 HETATM 7 C UNK 0 6.492 -2.584 -3.300 0.00 0.00 C+0 HETATM 8 C UNK 0 6.271 -3.172 -4.539 0.00 0.00 C+0 HETATM 9 O UNK 0 6.777 -4.420 -4.749 0.00 0.00 O+0 HETATM 10 C UNK 0 5.561 -2.500 -5.527 0.00 0.00 C+0 HETATM 11 C UNK 0 5.060 -1.220 -5.266 0.00 0.00 C+0 HETATM 12 O UNK 0 2.096 2.943 -4.466 0.00 0.00 O+0 HETATM 13 C UNK 0 1.541 4.223 -4.107 0.00 0.00 C+0 HETATM 14 C UNK 0 0.218 4.404 -4.863 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.667 3.328 -4.487 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.922 3.393 -5.176 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.764 2.319 -4.743 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.373 1.052 -5.301 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.570 -0.069 -4.249 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.770 0.058 -2.963 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.410 0.399 -2.934 0.00 0.00 C+0 HETATM 22 O UNK 0 0.274 0.674 -4.081 0.00 0.00 O+0 HETATM 23 C UNK 0 0.317 0.474 -1.744 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.313 0.201 -0.536 0.00 0.00 C+0 HETATM 25 O UNK 0 0.453 0.288 0.599 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.143 0.019 1.821 0.00 0.00 C+0 HETATM 27 C UNK 0 0.770 0.125 2.974 0.00 0.00 C+0 HETATM 28 C UNK 0 0.381 0.752 4.167 0.00 0.00 C+0 HETATM 29 C UNK 0 1.264 0.852 5.251 0.00 0.00 C+0 HETATM 30 C UNK 0 2.555 0.335 5.155 0.00 0.00 C+0 HETATM 31 O UNK 0 3.507 0.356 6.133 0.00 0.00 O+0 HETATM 32 C UNK 0 3.309 1.238 7.247 0.00 0.00 C+0 HETATM 33 O UNK 0 2.358 0.666 8.159 0.00 0.00 O+0 HETATM 34 C UNK 0 2.147 1.470 9.327 0.00 0.00 C+0 HETATM 35 C UNK 0 1.013 0.824 10.129 0.00 0.00 C+0 HETATM 36 O UNK 0 1.394 -0.476 10.574 0.00 0.00 O+0 HETATM 37 C UNK 0 3.450 1.560 10.132 0.00 0.00 C+0 HETATM 38 O UNK 0 3.307 2.368 11.304 0.00 0.00 O+0 HETATM 39 C UNK 0 4.524 2.192 9.245 0.00 0.00 C+0 HETATM 40 O UNK 0 5.785 2.212 9.935 0.00 0.00 O+0 HETATM 41 C UNK 0 4.681 1.422 7.935 0.00 0.00 C+0 HETATM 42 O UNK 0 5.598 2.146 7.098 0.00 0.00 O+0 HETATM 43 C UNK 0 2.949 -0.290 3.971 0.00 0.00 C+0 HETATM 44 C UNK 0 2.070 -0.389 2.888 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.428 -0.334 1.970 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.281 -0.433 0.777 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.465 -0.742 0.861 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.659 -0.146 -0.523 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.384 -0.221 -1.725 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.715 -0.569 -1.725 0.00 0.00 O+0 HETATM 51 O UNK 0 -2.256 -1.355 -4.816 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.135 -1.700 -5.898 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.776 -3.124 -6.333 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.431 -3.173 -6.808 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.976 -0.684 -7.039 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.873 -0.944 -8.125 0.00 0.00 O+0 HETATM 57 C UNK 0 -3.264 0.730 -6.515 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.033 1.673 -7.576 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.660 4.699 -4.827 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.905 4.815 -5.532 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.781 5.889 -5.194 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.396 7.115 -4.768 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.407 5.767 -4.535 0.00 0.00 C+0 HETATM 64 O UNK 0 0.427 6.833 -4.991 0.00 0.00 O+0 HETATM 65 H UNK 0 3.006 0.751 -4.905 0.00 0.00 H+0 HETATM 66 H UNK 0 5.365 1.299 -2.985 0.00 0.00 H+0 HETATM 67 H UNK 0 6.172 -0.861 -2.066 0.00 0.00 H+0 HETATM 68 H UNK 0 7.053 -3.116 -2.537 0.00 0.00 H+0 HETATM 69 H UNK 0 6.540 -4.703 -5.648 0.00 0.00 H+0 HETATM 70 H UNK 0 5.392 -2.947 -6.501 0.00 0.00 H+0 HETATM 71 H UNK 0 4.524 -0.703 -6.057 0.00 0.00 H+0 HETATM 72 H UNK 0 2.254 5.011 -4.373 0.00 0.00 H+0 HETATM 73 H UNK 0 1.356 4.231 -3.026 0.00 0.00 H+0 HETATM 74 H UNK 0 0.425 4.316 -5.938 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.761 3.331 -6.258 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.341 1.088 -5.664 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.636 -0.063 -3.987 0.00 0.00 H+0 HETATM 78 H UNK 0 0.272 1.654 -4.154 0.00 0.00 H+0 HETATM 79 H UNK 0 1.372 0.734 -1.762 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.614 1.179 4.269 0.00 0.00 H+0 HETATM 81 H UNK 0 0.907 1.328 6.157 0.00 0.00 H+0 HETATM 82 H UNK 0 2.956 2.215 6.888 0.00 0.00 H+0 HETATM 83 H UNK 0 1.808 2.470 9.022 0.00 0.00 H+0 HETATM 84 H UNK 0 0.753 1.423 11.007 0.00 0.00 H+0 HETATM 85 H UNK 0 0.117 0.710 9.510 0.00 0.00 H+0 HETATM 86 H UNK 0 1.594 -0.986 9.764 0.00 0.00 H+0 HETATM 87 H UNK 0 3.800 0.570 10.450 0.00 0.00 H+0 HETATM 88 H UNK 0 2.878 1.806 11.979 0.00 0.00 H+0 HETATM 89 H UNK 0 4.285 3.244 9.042 0.00 0.00 H+0 HETATM 90 H UNK 0 5.588 2.594 10.815 0.00 0.00 H+0 HETATM 91 H UNK 0 5.139 0.443 8.124 0.00 0.00 H+0 HETATM 92 H UNK 0 6.390 2.290 7.654 0.00 0.00 H+0 HETATM 93 H UNK 0 3.953 -0.700 3.887 0.00 0.00 H+0 HETATM 94 H UNK 0 2.413 -0.879 1.978 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.887 -0.568 2.921 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.995 -0.742 -0.798 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.172 -1.715 -5.536 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.436 -3.479 -7.130 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.850 -3.816 -5.487 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.884 -2.845 -6.066 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.957 -0.697 -7.445 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.494 -1.692 -8.626 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.323 0.839 -6.250 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.520 1.309 -8.344 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.906 4.728 -3.758 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.333 3.939 -5.451 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.677 5.974 -6.283 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.326 7.049 -5.068 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.517 5.884 -3.449 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.116 7.644 -4.897 0.00 0.00 H+0 CONECT 1 2 CONECT 2 3 12 1 CONECT 3 4 2 65 CONECT 4 5 3 66 CONECT 5 11 6 4 CONECT 6 5 7 67 CONECT 7 8 6 68 CONECT 8 7 10 9 CONECT 9 8 69 CONECT 10 8 11 70 CONECT 11 10 5 71 CONECT 12 13 2 CONECT 13 12 14 72 73 CONECT 14 63 15 13 74 CONECT 15 14 16 CONECT 16 59 15 17 75 CONECT 17 18 16 CONECT 18 19 57 17 76 CONECT 19 18 51 20 77 CONECT 20 49 21 19 CONECT 21 22 20 23 CONECT 22 21 78 CONECT 23 21 24 79 CONECT 24 23 48 25 CONECT 25 26 24 CONECT 26 45 25 27 CONECT 27 26 28 44 CONECT 28 27 29 80 CONECT 29 28 30 81 CONECT 30 29 43 31 CONECT 31 30 32 CONECT 32 41 33 31 82 CONECT 33 34 32 CONECT 34 37 33 35 83 CONECT 35 36 34 84 85 CONECT 36 35 86 CONECT 37 39 34 38 87 CONECT 38 37 88 CONECT 39 41 37 40 89 CONECT 40 39 90 CONECT 41 32 39 42 91 CONECT 42 41 92 CONECT 43 30 44 93 CONECT 44 43 27 94 CONECT 45 46 26 95 CONECT 46 48 45 47 CONECT 47 46 CONECT 48 46 49 24 CONECT 49 50 48 20 CONECT 50 49 96 CONECT 51 52 19 CONECT 52 55 51 53 97 CONECT 53 54 52 98 99 CONECT 54 53 100 CONECT 55 57 52 56 101 CONECT 56 55 102 CONECT 57 18 55 58 103 CONECT 58 57 104 CONECT 59 16 61 60 105 CONECT 60 59 106 CONECT 61 59 63 62 107 CONECT 62 61 108 CONECT 63 61 14 64 109 CONECT 64 63 110 CONECT 65 3 CONECT 66 4 CONECT 67 6 CONECT 68 7 CONECT 69 9 CONECT 70 10 CONECT 71 11 CONECT 72 13 CONECT 73 13 CONECT 74 14 CONECT 75 16 CONECT 76 18 CONECT 77 19 CONECT 78 22 CONECT 79 23 CONECT 80 28 CONECT 81 29 CONECT 82 32 CONECT 83 34 CONECT 84 35 CONECT 85 35 CONECT 86 36 CONECT 87 37 CONECT 88 38 CONECT 89 39 CONECT 90 40 CONECT 91 41 CONECT 92 42 CONECT 93 43 CONECT 94 44 CONECT 95 45 CONECT 96 50 CONECT 97 52 CONECT 98 53 CONECT 99 53 CONECT 100 54 CONECT 101 55 CONECT 102 56 CONECT 103 57 CONECT 104 58 CONECT 105 59 CONECT 106 60 CONECT 107 61 CONECT 108 62 CONECT 109 63 CONECT 110 64 MASTER 0 0 0 0 0 0 0 0 110 0 232 0 END SMILES for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@@]3([H])C3=C(O[H])C([H])=C4OC(=C([H])C(=O)C4=C3O[H])C3=C([H])C([H])=C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])=C3[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H] INCHI for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25+,26-,30+,31-,32-,34-,35+,36+,37+,38-,39+,40-,41+,42+/m1/s1 3D Structure for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C42H46O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 902.8080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 902.24807 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@@]3([H])C3=C(O[H])C([H])=C4OC(=C([H])C(=O)C4=C3O[H])C3=C([H])C([H])=C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])=C3[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25+,26-,30+,31-,32-,34-,35+,36+,37+,38-,39+,40-,41+,42+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QYVCMCHTBHFWCZ-OIHVSQFBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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