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Showing NP-Card for nelumboferine (NP0040683)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 22:46:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:14:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0040683 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | nelumboferine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | nelumboferine is found in Nelumbo nucifera. It was first documented in 2011 (Itoh, A., et al.). Based on a literature review very few articles have been published on 1beta-[3-[[1beta-(4-Hydroxybenzyl)-2-methyl-6-methoxy-1,2,3,4-tetrahydroisoquinoline-7-yl]oxy]-4-hydroxybenzyl]-2-methyl-6-methoxy-1,2,3,4-tetrahydro-7-isoquinolinol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0040683 (nelumboferine)Mrv1652306212100463D 84 89 0 0 0 0 999 V2000 0.6434 4.9052 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 3.5946 0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 3.0642 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 3.6647 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 3.0021 -2.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 1.7264 -2.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 1.1311 -1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3557 1.7989 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 1.1899 0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 0.9980 -4.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9746 -0.1195 -4.1121 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4833 -1.3988 -3.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -2.1475 -4.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -3.3526 -3.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 -3.8219 -2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -5.0360 -1.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -3.0813 -1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -3.5720 -0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -3.3617 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 -2.0686 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -1.8595 2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -2.9770 3.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -4.2760 2.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -4.4776 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -5.6982 0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -6.8522 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -2.7955 4.5050 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8198 -1.3734 5.0575 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0153 -0.3077 4.0638 N 0 0 1 0 0 0 0 0 0 0 0 0 2.3962 -0.2580 3.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 -0.4387 2.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3443 0.0975 3.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2957 0.4405 2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 -0.3718 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 -0.0819 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 1.0220 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 1.2633 -0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 1.8488 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 1.5588 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 -1.8868 -2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 1.9817 -5.3690 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3609 1.3846 -6.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 2.8341 -5.0103 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9811 3.7176 -3.8088 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0512 5.6307 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 4.9268 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 5.1894 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 4.6551 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 0.1537 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 1.8359 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 0.5452 -4.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 -0.4325 -5.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 0.2757 -3.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -1.8092 -4.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 -3.9338 -3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -5.2358 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 -1.2173 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 -5.1122 3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -6.9247 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 -6.8651 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 -7.7309 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 -3.4990 5.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -3.0435 4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -1.2650 5.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 -1.2361 5.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 -0.1639 4.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -1.1355 2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 0.6314 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 0.2135 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -0.6191 4.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 1.0161 3.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -1.2497 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 -0.7215 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 2.0667 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 2.7111 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 2.2012 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 -1.3456 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 2.1667 -7.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 0.8378 -6.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 0.7059 -6.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 2.2358 -4.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 3.4961 -5.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 4.1315 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 4.5580 -4.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 0 0 0 36 38 2 0 0 0 0 14 13 2 0 0 0 0 19 20 2 0 0 0 0 13 12 1 0 0 0 0 20 21 1 0 0 0 0 12 40 2 0 0 0 0 40 17 1 0 0 0 0 32 33 1 0 0 0 0 12 11 1 0 0 0 0 22 23 1 0 0 0 0 11 10 1 0 0 0 0 10 41 1 0 0 0 0 23 24 2 0 0 0 0 22 21 2 0 0 0 0 38 39 1 0 0 0 0 10 6 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 5 1 0 0 0 0 39 33 2 0 0 0 0 34 35 2 0 0 0 0 6 5 2 0 0 0 0 36 37 1 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 22 27 1 0 0 0 0 3 8 1 0 0 0 0 21 31 1 0 0 0 0 8 7 2 0 0 0 0 7 6 1 0 0 0 0 31 29 1 0 0 0 0 8 9 1 0 0 0 0 29 28 1 0 0 0 0 3 2 1 0 0 0 0 28 27 1 0 0 0 0 2 1 1 0 0 0 0 32 31 1 0 0 0 0 15 16 1 0 0 0 0 19 18 1 0 0 0 0 24 25 1 0 0 0 0 35 36 1 0 0 0 0 29 30 1 0 0 0 0 18 17 1 0 0 0 0 41 42 1 0 0 0 0 33 34 1 0 0 0 0 25 26 1 0 0 0 0 17 15 2 0 0 0 0 31 69 1 6 0 0 0 24 19 1 0 0 0 0 10 51 1 6 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 37 74 1 0 0 0 0 20 57 1 0 0 0 0 23 58 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 14 55 1 0 0 0 0 13 54 1 0 0 0 0 40 77 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 4 48 1 0 0 0 0 7 49 1 0 0 0 0 9 50 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 16 56 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 M END 3D MOL for NP0040683 (nelumboferine)RDKit 3D 84 89 0 0 0 0 0 0 0 0999 V2000 0.6434 4.9052 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 3.5946 0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 3.0642 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 3.6647 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 3.0021 -2.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 1.7264 -2.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 1.1311 -1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3557 1.7989 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 1.1899 0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 0.9980 -4.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9746 -0.1195 -4.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -1.3988 -3.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -2.1475 -4.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -3.3526 -3.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 -3.8219 -2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -5.0360 -1.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -3.0813 -1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -3.5720 -0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -3.3617 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 -2.0686 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -1.8595 2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -2.9770 3.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -4.2760 2.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -4.4776 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -5.6982 0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -6.8522 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -2.7955 4.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 -1.3734 5.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -0.3077 4.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -0.2580 3.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 -0.4387 2.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3443 0.0975 3.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 0.4405 2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 -0.3718 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 -0.0819 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 1.0220 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 1.2633 -0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 1.8488 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 1.5588 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 -1.8868 -2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 1.9817 -5.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 1.3846 -6.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 2.8341 -5.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 3.7176 -3.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 5.6307 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 4.9268 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 5.1894 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 4.6551 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 0.1537 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 1.8359 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 0.5452 -4.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 -0.4325 -5.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 0.2757 -3.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -1.8092 -4.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 -3.9338 -3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -5.2358 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 -1.2173 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 -5.1122 3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -6.9247 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 -6.8651 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 -7.7309 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 -3.4990 5.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -3.0435 4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -1.2650 5.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 -1.2361 5.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 -0.1639 4.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -1.1355 2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 0.6314 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 0.2135 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -0.6191 4.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 1.0161 3.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -1.2497 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 -0.7215 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 2.0667 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 2.7111 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 2.2012 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 -1.3456 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 2.1667 -7.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 0.8378 -6.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 0.7059 -6.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 2.2358 -4.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 3.4961 -5.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 4.1315 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 4.5580 -4.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 36 38 2 0 14 13 2 0 19 20 2 0 13 12 1 0 20 21 1 0 12 40 2 0 40 17 1 0 32 33 1 0 12 11 1 0 22 23 1 0 11 10 1 0 10 41 1 0 23 24 2 0 22 21 2 0 38 39 1 0 10 6 1 0 41 43 1 0 43 44 1 0 44 5 1 0 39 33 2 0 34 35 2 0 6 5 2 0 36 37 1 0 5 4 1 0 4 3 2 0 22 27 1 0 3 8 1 0 21 31 1 0 8 7 2 0 7 6 1 0 31 29 1 0 8 9 1 0 29 28 1 0 3 2 1 0 28 27 1 0 2 1 1 0 32 31 1 0 15 16 1 0 19 18 1 0 24 25 1 0 35 36 1 0 29 30 1 0 18 17 1 0 41 42 1 0 33 34 1 0 25 26 1 0 17 15 2 0 31 69 1 6 24 19 1 0 10 51 1 6 32 70 1 0 32 71 1 0 34 72 1 0 35 73 1 0 38 75 1 0 39 76 1 0 37 74 1 0 20 57 1 0 23 58 1 0 28 64 1 0 28 65 1 0 27 62 1 0 27 63 1 0 14 55 1 0 13 54 1 0 40 77 1 0 11 52 1 0 11 53 1 0 43 81 1 0 43 82 1 0 44 83 1 0 44 84 1 0 4 48 1 0 7 49 1 0 9 50 1 0 1 45 1 0 1 46 1 0 1 47 1 0 16 56 1 0 30 66 1 0 30 67 1 0 30 68 1 0 42 78 1 0 42 79 1 0 42 80 1 0 26 59 1 0 26 60 1 0 26 61 1 0 M END 3D SDF for NP0040683 (nelumboferine)Mrv1652306212100463D 84 89 0 0 0 0 999 V2000 0.6434 4.9052 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 3.5946 0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 3.0642 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 3.6647 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 3.0021 -2.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 1.7264 -2.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 1.1311 -1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3557 1.7989 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 1.1899 0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 0.9980 -4.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9746 -0.1195 -4.1121 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4833 -1.3988 -3.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -2.1475 -4.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -3.3526 -3.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 -3.8219 -2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -5.0360 -1.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -3.0813 -1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -3.5720 -0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -3.3617 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 -2.0686 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -1.8595 2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -2.9770 3.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -4.2760 2.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -4.4776 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -5.6982 0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -6.8522 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -2.7955 4.5050 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8198 -1.3734 5.0575 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0153 -0.3077 4.0638 N 0 0 1 0 0 0 0 0 0 0 0 0 2.3962 -0.2580 3.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 -0.4387 2.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3443 0.0975 3.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2957 0.4405 2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 -0.3718 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 -0.0819 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 1.0220 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 1.2633 -0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 1.8488 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 1.5588 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 -1.8868 -2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 1.9817 -5.3690 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3609 1.3846 -6.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 2.8341 -5.0103 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9811 3.7176 -3.8088 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0512 5.6307 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 4.9268 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 5.1894 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 4.6551 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 0.1537 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 1.8359 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 0.5452 -4.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 -0.4325 -5.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 0.2757 -3.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -1.8092 -4.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 -3.9338 -3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -5.2358 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 -1.2173 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 -5.1122 3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -6.9247 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 -6.8651 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 -7.7309 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 -3.4990 5.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -3.0435 4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -1.2650 5.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 -1.2361 5.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 -0.1639 4.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -1.1355 2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 0.6314 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 0.2135 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -0.6191 4.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 1.0161 3.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -1.2497 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 -0.7215 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 2.0667 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 2.7111 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 2.2012 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 -1.3456 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 2.1667 -7.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 0.8378 -6.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 0.7059 -6.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 2.2358 -4.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 3.4961 -5.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 4.1315 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 4.5580 -4.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 0 0 0 36 38 2 0 0 0 0 14 13 2 0 0 0 0 19 20 2 0 0 0 0 13 12 1 0 0 0 0 20 21 1 0 0 0 0 12 40 2 0 0 0 0 40 17 1 0 0 0 0 32 33 1 0 0 0 0 12 11 1 0 0 0 0 22 23 1 0 0 0 0 11 10 1 0 0 0 0 10 41 1 0 0 0 0 23 24 2 0 0 0 0 22 21 2 0 0 0 0 38 39 1 0 0 0 0 10 6 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 5 1 0 0 0 0 39 33 2 0 0 0 0 34 35 2 0 0 0 0 6 5 2 0 0 0 0 36 37 1 0 0 0 0 5 4 1 0 0 0 0 4 3 2 0 0 0 0 22 27 1 0 0 0 0 3 8 1 0 0 0 0 21 31 1 0 0 0 0 8 7 2 0 0 0 0 7 6 1 0 0 0 0 31 29 1 0 0 0 0 8 9 1 0 0 0 0 29 28 1 0 0 0 0 3 2 1 0 0 0 0 28 27 1 0 0 0 0 2 1 1 0 0 0 0 32 31 1 0 0 0 0 15 16 1 0 0 0 0 19 18 1 0 0 0 0 24 25 1 0 0 0 0 35 36 1 0 0 0 0 29 30 1 0 0 0 0 18 17 1 0 0 0 0 41 42 1 0 0 0 0 33 34 1 0 0 0 0 25 26 1 0 0 0 0 17 15 2 0 0 0 0 31 69 1 6 0 0 0 24 19 1 0 0 0 0 10 51 1 6 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 37 74 1 0 0 0 0 20 57 1 0 0 0 0 23 58 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 14 55 1 0 0 0 0 13 54 1 0 0 0 0 40 77 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 4 48 1 0 0 0 0 7 49 1 0 0 0 0 9 50 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 16 56 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 M END > <DATABASE_ID> NP0040683 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2=C1C([H])=C(OC1=C(O[H])C([H])=C([H])C(=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])C(OC([H])([H])[H])=C2[H] > <INCHI_IDENTIFIER> InChI=1S/C36H40N2O6/c1-37-14-12-25-19-35(43-4)36(21-28(25)29(37)15-22-5-8-26(39)9-6-22)44-34-17-23(7-10-31(34)40)16-30-27-20-32(41)33(42-3)18-24(27)11-13-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1 > <INCHI_KEY> LGVYPRNEMBNCBW-LOYHVIPDSA-N > <FORMULA> C36H40N2O6 > <MOLECULAR_WEIGHT> 596.724 > <EXACT_MASS> 596.288637016 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 64.8033689477046 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R)-1-[(4-hydroxy-3-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol > <ALOGPS_LOGP> 5.13 > <JCHEM_LOGP> 5.703096259603915 > <ALOGPS_LOGS> -4.78 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 9.896814432223731 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.82619580082682 > <JCHEM_PKA_STRONGEST_BASIC> 8.227395332440018 > <JCHEM_POLAR_SURFACE_AREA> 94.86 > <JCHEM_REFRACTIVITY> 172.94809999999993 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.81e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R)-1-[(4-hydroxy-3-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0040683 (nelumboferine)RDKit 3D 84 89 0 0 0 0 0 0 0 0999 V2000 0.6434 4.9052 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 3.5946 0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 3.0642 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 3.6647 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 3.0021 -2.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 1.7264 -2.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 1.1311 -1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3557 1.7989 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 1.1899 0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 0.9980 -4.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9746 -0.1195 -4.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -1.3988 -3.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -2.1475 -4.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -3.3526 -3.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 -3.8219 -2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -5.0360 -1.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -3.0813 -1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -3.5720 -0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -3.3617 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 -2.0686 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -1.8595 2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -2.9770 3.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -4.2760 2.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -4.4776 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -5.6982 0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -6.8522 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -2.7955 4.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 -1.3734 5.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -0.3077 4.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -0.2580 3.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 -0.4387 2.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3443 0.0975 3.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 0.4405 2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 -0.3718 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 -0.0819 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 1.0220 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 1.2633 -0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 1.8488 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 1.5588 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 -1.8868 -2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 1.9817 -5.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 1.3846 -6.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 2.8341 -5.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 3.7176 -3.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 5.6307 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 4.9268 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 5.1894 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 4.6551 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 0.1537 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 1.8359 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 0.5452 -4.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 -0.4325 -5.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 0.2757 -3.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -1.8092 -4.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 -3.9338 -3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -5.2358 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 -1.2173 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 -5.1122 3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -6.9247 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 -6.8651 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 -7.7309 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 -3.4990 5.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -3.0435 4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -1.2650 5.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 -1.2361 5.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 -0.1639 4.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -1.1355 2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 0.6314 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 0.2135 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -0.6191 4.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 1.0161 3.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -1.2497 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 -0.7215 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 2.0667 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 2.7111 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 2.2012 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 -1.3456 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 2.1667 -7.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 0.8378 -6.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 0.7059 -6.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 2.2358 -4.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 3.4961 -5.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 4.1315 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 4.5580 -4.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 36 38 2 0 14 13 2 0 19 20 2 0 13 12 1 0 20 21 1 0 12 40 2 0 40 17 1 0 32 33 1 0 12 11 1 0 22 23 1 0 11 10 1 0 10 41 1 0 23 24 2 0 22 21 2 0 38 39 1 0 10 6 1 0 41 43 1 0 43 44 1 0 44 5 1 0 39 33 2 0 34 35 2 0 6 5 2 0 36 37 1 0 5 4 1 0 4 3 2 0 22 27 1 0 3 8 1 0 21 31 1 0 8 7 2 0 7 6 1 0 31 29 1 0 8 9 1 0 29 28 1 0 3 2 1 0 28 27 1 0 2 1 1 0 32 31 1 0 15 16 1 0 19 18 1 0 24 25 1 0 35 36 1 0 29 30 1 0 18 17 1 0 41 42 1 0 33 34 1 0 25 26 1 0 17 15 2 0 31 69 1 6 24 19 1 0 10 51 1 6 32 70 1 0 32 71 1 0 34 72 1 0 35 73 1 0 38 75 1 0 39 76 1 0 37 74 1 0 20 57 1 0 23 58 1 0 28 64 1 0 28 65 1 0 27 62 1 0 27 63 1 0 14 55 1 0 13 54 1 0 40 77 1 0 11 52 1 0 11 53 1 0 43 81 1 0 43 82 1 0 44 83 1 0 44 84 1 0 4 48 1 0 7 49 1 0 9 50 1 0 1 45 1 0 1 46 1 0 1 47 1 0 16 56 1 0 30 66 1 0 30 67 1 0 30 68 1 0 42 78 1 0 42 79 1 0 42 80 1 0 26 59 1 0 26 60 1 0 26 61 1 0 M END PDB for NP0040683 (nelumboferine)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 0.643 4.905 0.971 0.00 0.00 C+0 HETATM 2 O UNK 0 1.128 3.595 0.702 0.00 0.00 O+0 HETATM 3 C UNK 0 0.818 3.064 -0.524 0.00 0.00 C+0 HETATM 4 C UNK 0 0.037 3.665 -1.509 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.206 3.002 -2.728 0.00 0.00 C+0 HETATM 6 C UNK 0 0.348 1.726 -2.969 0.00 0.00 C+0 HETATM 7 C UNK 0 1.133 1.131 -1.970 0.00 0.00 C+0 HETATM 8 C UNK 0 1.356 1.799 -0.773 0.00 0.00 C+0 HETATM 9 O UNK 0 2.137 1.190 0.172 0.00 0.00 O+0 HETATM 10 C UNK 0 0.101 0.998 -4.294 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.975 -0.120 -4.112 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.483 -1.399 -3.464 0.00 0.00 C+0 HETATM 13 C UNK 0 0.554 -2.147 -4.046 0.00 0.00 C+0 HETATM 14 C UNK 0 0.972 -3.353 -3.476 0.00 0.00 C+0 HETATM 15 C UNK 0 0.352 -3.822 -2.325 0.00 0.00 C+0 HETATM 16 O UNK 0 0.749 -5.036 -1.841 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.666 -3.081 -1.724 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.335 -3.572 -0.628 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.716 -3.362 0.589 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.555 -2.069 1.092 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.050 -1.859 2.384 0.00 0.00 C+0 HETATM 22 C UNK 0 0.325 -2.977 3.152 0.00 0.00 C+0 HETATM 23 C UNK 0 0.179 -4.276 2.630 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.358 -4.478 1.357 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.535 -5.698 0.755 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.285 -6.852 1.548 0.00 0.00 C+0 HETATM 27 C UNK 0 0.966 -2.796 4.505 0.00 0.00 C+0 HETATM 28 C UNK 0 0.820 -1.373 5.058 0.00 0.00 C+0 HETATM 29 N UNK 0 1.015 -0.308 4.064 0.00 0.00 N+0 HETATM 30 C UNK 0 2.396 -0.258 3.580 0.00 0.00 C+0 HETATM 31 C UNK 0 0.047 -0.439 2.939 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.344 0.098 3.400 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.296 0.441 2.271 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.406 -0.372 2.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.248 -0.082 0.925 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.986 1.022 0.124 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.826 1.263 -0.924 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.899 1.849 0.384 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.058 1.559 1.459 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.102 -1.887 -2.303 0.00 0.00 C+0 HETATM 41 N UNK 0 -0.201 1.982 -5.369 0.00 0.00 N+0 HETATM 42 C UNK 0 -0.361 1.385 -6.689 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.335 2.834 -5.010 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.981 3.718 -3.809 0.00 0.00 C+0 HETATM 45 H UNK 0 1.051 5.631 0.259 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.451 4.927 0.976 0.00 0.00 H+0 HETATM 47 H UNK 0 0.987 5.189 1.970 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.383 4.655 -1.369 0.00 0.00 H+0 HETATM 49 H UNK 0 1.584 0.154 -2.120 0.00 0.00 H+0 HETATM 50 H UNK 0 2.191 1.836 0.903 0.00 0.00 H+0 HETATM 51 H UNK 0 1.061 0.545 -4.576 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.382 -0.433 -5.080 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.828 0.276 -3.545 0.00 0.00 H+0 HETATM 54 H UNK 0 1.034 -1.809 -4.961 0.00 0.00 H+0 HETATM 55 H UNK 0 1.763 -3.934 -3.940 0.00 0.00 H+0 HETATM 56 H UNK 0 0.175 -5.236 -1.074 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.850 -1.217 0.484 0.00 0.00 H+0 HETATM 58 H UNK 0 0.503 -5.112 3.241 0.00 0.00 H+0 HETATM 59 H UNK 0 0.775 -6.925 1.811 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.918 -6.865 2.442 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.539 -7.731 0.947 0.00 0.00 H+0 HETATM 62 H UNK 0 0.523 -3.499 5.220 0.00 0.00 H+0 HETATM 63 H UNK 0 2.031 -3.043 4.413 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.177 -1.265 5.503 0.00 0.00 H+0 HETATM 65 H UNK 0 1.514 -1.236 5.896 0.00 0.00 H+0 HETATM 66 H UNK 0 3.093 -0.164 4.421 0.00 0.00 H+0 HETATM 67 H UNK 0 2.686 -1.135 2.993 0.00 0.00 H+0 HETATM 68 H UNK 0 2.546 0.631 2.959 0.00 0.00 H+0 HETATM 69 H UNK 0 0.400 0.214 2.129 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.831 -0.619 4.074 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.208 1.016 3.988 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.610 -1.250 2.609 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.099 -0.722 0.710 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.524 2.067 -1.377 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.685 2.711 -0.238 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.202 2.201 1.655 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.928 -1.346 -1.847 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.341 2.167 -7.456 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.302 0.838 -6.802 0.00 0.00 H+0 HETATM 80 H UNK 0 0.469 0.706 -6.915 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.229 2.236 -4.792 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.602 3.496 -5.844 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.905 4.131 -3.387 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.366 4.558 -4.157 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 3 1 CONECT 3 4 8 2 CONECT 4 5 3 48 CONECT 5 44 6 4 CONECT 6 10 5 7 CONECT 7 8 6 49 CONECT 8 3 7 9 CONECT 9 8 50 CONECT 10 11 41 6 51 CONECT 11 12 10 52 53 CONECT 12 13 40 11 CONECT 13 14 12 54 CONECT 14 15 13 55 CONECT 15 14 16 17 CONECT 16 15 56 CONECT 17 40 18 15 CONECT 18 19 17 CONECT 19 20 18 24 CONECT 20 19 21 57 CONECT 21 20 22 31 CONECT 22 23 21 27 CONECT 23 22 24 58 CONECT 24 23 25 19 CONECT 25 24 26 CONECT 26 25 59 60 61 CONECT 27 22 28 62 63 CONECT 28 29 27 64 65 CONECT 29 31 28 30 CONECT 30 29 66 67 68 CONECT 31 21 29 32 69 CONECT 32 33 31 70 71 CONECT 33 32 39 34 CONECT 34 35 33 72 CONECT 35 34 36 73 CONECT 36 38 37 35 CONECT 37 36 74 CONECT 38 36 39 75 CONECT 39 38 33 76 CONECT 40 12 17 77 CONECT 41 10 43 42 CONECT 42 41 78 79 80 CONECT 43 41 44 81 82 CONECT 44 43 5 83 84 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 4 CONECT 49 7 CONECT 50 9 CONECT 51 10 CONECT 52 11 CONECT 53 11 CONECT 54 13 CONECT 55 14 CONECT 56 16 CONECT 57 20 CONECT 58 23 CONECT 59 26 CONECT 60 26 CONECT 61 26 CONECT 62 27 CONECT 63 27 CONECT 64 28 CONECT 65 28 CONECT 66 30 CONECT 67 30 CONECT 68 30 CONECT 69 31 CONECT 70 32 CONECT 71 32 CONECT 72 34 CONECT 73 35 CONECT 74 37 CONECT 75 38 CONECT 76 39 CONECT 77 40 CONECT 78 42 CONECT 79 42 CONECT 80 42 CONECT 81 43 CONECT 82 43 CONECT 83 44 CONECT 84 44 MASTER 0 0 0 0 0 0 0 0 84 0 178 0 END SMILES for NP0040683 (nelumboferine)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2=C1C([H])=C(OC1=C(O[H])C([H])=C([H])C(=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])C(OC([H])([H])[H])=C2[H] INCHI for NP0040683 (nelumboferine)InChI=1S/C36H40N2O6/c1-37-14-12-25-19-35(43-4)36(21-28(25)29(37)15-22-5-8-26(39)9-6-22)44-34-17-23(7-10-31(34)40)16-30-27-20-32(41)33(42-3)18-24(27)11-13-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1 3D Structure for NP0040683 (nelumboferine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C36H40N2O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 596.7240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 596.28864 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R)-1-[(4-hydroxy-3-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R)-1-[(4-hydroxy-3-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2=C1C([H])=C(OC1=C(O[H])C([H])=C([H])C(=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])C(OC([H])([H])[H])=C2[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H40N2O6/c1-37-14-12-25-19-35(43-4)36(21-28(25)29(37)15-22-5-8-26(39)9-6-22)44-34-17-23(7-10-31(34)40)16-30-27-20-32(41)33(42-3)18-24(27)11-13-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LGVYPRNEMBNCBW-LOYHVIPDSA-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 | 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 | 53493286 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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