Showing NP-Card for (+)-(7''S,8S,8'R,-8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-o+ (NP0036077)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:20:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:07:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0036077 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(7''S,8S,8'R,-8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-o+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(7''S,8S,8'R,8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (+)-(7''S,8S,8'R,-8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-o+ is found in Machilus robusta. It was first documented in 2011 (PMID: 21627109). Based on a literature review very few articles have been published on (+)-(7''S,8S,8'R,8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0036077 ((+)-(7''S,8S,8'R,-8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-o+)Mrv1652306202121203D 79 81 0 0 0 0 999 V2000 1.6763 0.1297 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8628 0.0906 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 0.4038 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 0.9490 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 1.2227 -2.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 1.8233 -2.4427 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5959 0.9010 -1.5073 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0376 -0.3733 -2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 1.6137 -0.8505 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8499 2.1152 -1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 2.7899 0.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5422 2.4033 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 1.6213 2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 1.2271 3.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 0.4866 4.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 0.2083 4.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 1.6073 3.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 1.2494 4.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -0.1598 4.3136 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1382 -0.3854 5.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -0.5339 3.0543 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3766 0.2694 2.9735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.0096 2.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 -2.9313 2.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 -4.2938 2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -4.7352 2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -6.0780 2.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 -3.8463 3.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -4.4293 3.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -3.5479 3.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -2.4837 3.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 2.4368 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 2.8060 2.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 4.0048 3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 2.8155 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 0.9508 -4.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 0.4150 -4.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 0.1504 -3.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -0.3753 -4.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 1.1549 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -0.5321 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -0.2349 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 1.1774 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 2.7612 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 2.1081 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 0.5615 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 -0.9840 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 -0.1422 -3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -0.9931 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3364 0.8614 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7242 2.5357 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2121 1.3050 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 2.8997 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 3.6047 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 3.2241 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0835 1.3287 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5988 1.1310 4.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3485 -0.4433 3.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 -0.3268 5.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 -0.7720 4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 0.2124 5.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 -1.4379 5.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -0.0653 6.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 -0.2937 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 1.1939 2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -2.5915 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -5.0062 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -6.1645 2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -4.1551 3.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6114 -2.8525 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -3.0128 4.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 -1.7617 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 4.2830 2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 3.8509 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 4.8276 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 3.4228 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 1.1559 -5.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 0.2054 -5.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 -0.4839 -3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 32 35 2 0 0 0 0 28 31 2 0 0 0 0 31 23 1 0 0 0 0 17 18 1 0 0 0 0 26 27 1 0 0 0 0 14 17 2 0 0 0 0 28 29 1 0 0 0 0 12 11 1 0 0 0 0 29 30 1 0 0 0 0 35 12 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 12 13 2 0 0 0 0 3 38 2 0 0 0 0 19 21 1 0 0 0 0 38 37 1 0 0 0 0 37 36 2 0 0 0 0 13 14 1 0 0 0 0 5 4 2 0 0 0 0 4 3 1 0 0 0 0 5 36 1 0 0 0 0 19 20 1 0 0 0 0 32 33 1 0 0 0 0 21 23 1 0 0 0 0 17 32 1 0 0 0 0 23 24 2 0 0 0 0 5 6 1 0 0 0 0 11 9 1 0 0 0 0 9 7 1 0 0 0 0 7 6 1 0 0 0 0 14 15 1 0 0 0 0 38 39 1 0 0 0 0 24 25 1 0 0 0 0 3 2 1 0 0 0 0 2 1 1 0 0 0 0 25 26 2 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 9 10 1 0 0 0 0 26 28 1 0 0 0 0 33 34 1 0 0 0 0 13 56 1 0 0 0 0 35 76 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 19 60 1 1 0 0 0 21 64 1 6 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 31 72 1 0 0 0 0 27 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 22 65 1 0 0 0 0 37 78 1 0 0 0 0 4 43 1 0 0 0 0 36 77 1 0 0 0 0 9 50 1 1 0 0 0 7 46 1 1 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 39 79 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 M END 3D MOL for NP0036077 ((+)-(7''S,8S,8'R,-8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-o+)RDKit 3D 79 81 0 0 0 0 0 0 0 0999 V2000 1.6763 0.1297 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8628 0.0906 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 0.4038 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 0.9490 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 1.2227 -2.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 1.8233 -2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 0.9010 -1.5073 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0376 -0.3733 -2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 1.6137 -0.8505 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8499 2.1152 -1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 2.7899 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 2.4033 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 1.6213 2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 1.2271 3.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 0.4866 4.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 0.2083 4.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 1.6073 3.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 1.2494 4.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -0.1598 4.3136 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1382 -0.3854 5.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -0.5339 3.0543 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3766 0.2694 2.9735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.0096 2.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 -2.9313 2.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 -4.2938 2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -4.7352 2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -6.0780 2.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 -3.8463 3.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -4.4293 3.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -3.5479 3.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -2.4837 3.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 2.4368 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 2.8060 2.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 4.0048 3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 2.8155 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 0.9508 -4.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 0.4150 -4.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 0.1504 -3.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -0.3753 -4.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 1.1549 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -0.5321 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -0.2349 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 1.1774 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 2.7612 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 2.1081 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 0.5615 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 -0.9840 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 -0.1422 -3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -0.9931 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3364 0.8614 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7242 2.5357 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2121 1.3050 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 2.8997 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 3.6047 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 3.2241 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0835 1.3287 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5988 1.1310 4.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3485 -0.4433 3.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 -0.3268 5.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 -0.7720 4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 0.2124 5.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 -1.4379 5.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -0.0653 6.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 -0.2937 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 1.1939 2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -2.5915 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -5.0062 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -6.1645 2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -4.1551 3.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6114 -2.8525 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -3.0128 4.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 -1.7617 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 4.2830 2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 3.8509 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 4.8276 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 3.4228 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 1.1559 -5.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 0.2054 -5.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 -0.4839 -3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 32 35 2 0 28 31 2 0 31 23 1 0 17 18 1 0 26 27 1 0 14 17 2 0 28 29 1 0 12 11 1 0 29 30 1 0 35 12 1 0 21 22 1 0 19 18 1 0 12 13 2 0 3 38 2 0 19 21 1 0 38 37 1 0 37 36 2 0 13 14 1 0 5 4 2 0 4 3 1 0 5 36 1 0 19 20 1 0 32 33 1 0 21 23 1 0 17 32 1 0 23 24 2 0 5 6 1 0 11 9 1 0 9 7 1 0 7 6 1 0 14 15 1 0 38 39 1 0 24 25 1 0 3 2 1 0 2 1 1 0 25 26 2 0 7 8 1 0 15 16 1 0 9 10 1 0 26 28 1 0 33 34 1 0 13 56 1 0 35 76 1 0 16 57 1 0 16 58 1 0 16 59 1 0 11 54 1 0 11 55 1 0 19 60 1 1 21 64 1 6 20 61 1 0 20 62 1 0 20 63 1 0 24 66 1 0 25 67 1 0 31 72 1 0 27 68 1 0 30 69 1 0 30 70 1 0 30 71 1 0 22 65 1 0 37 78 1 0 4 43 1 0 36 77 1 0 9 50 1 1 7 46 1 1 6 44 1 0 6 45 1 0 39 79 1 0 1 40 1 0 1 41 1 0 1 42 1 0 8 47 1 0 8 48 1 0 8 49 1 0 10 51 1 0 10 52 1 0 10 53 1 0 34 73 1 0 34 74 1 0 34 75 1 0 M END 3D SDF for NP0036077 ((+)-(7''S,8S,8'R,-8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-o+)Mrv1652306202121203D 79 81 0 0 0 0 999 V2000 1.6763 0.1297 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8628 0.0906 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 0.4038 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 0.9490 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 1.2227 -2.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 1.8233 -2.4427 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5959 0.9010 -1.5073 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0376 -0.3733 -2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 1.6137 -0.8505 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8499 2.1152 -1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 2.7899 0.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5422 2.4033 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 1.6213 2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 1.2271 3.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 0.4866 4.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 0.2083 4.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 1.6073 3.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 1.2494 4.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -0.1598 4.3136 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1382 -0.3854 5.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -0.5339 3.0543 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3766 0.2694 2.9735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.0096 2.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 -2.9313 2.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 -4.2938 2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -4.7352 2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -6.0780 2.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 -3.8463 3.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -4.4293 3.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -3.5479 3.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -2.4837 3.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 2.4368 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 2.8060 2.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 4.0048 3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 2.8155 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 0.9508 -4.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 0.4150 -4.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 0.1504 -3.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -0.3753 -4.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 1.1549 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -0.5321 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -0.2349 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 1.1774 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 2.7612 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 2.1081 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 0.5615 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 -0.9840 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 -0.1422 -3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -0.9931 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3364 0.8614 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7242 2.5357 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2121 1.3050 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 2.8997 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 3.6047 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 3.2241 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0835 1.3287 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5988 1.1310 4.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3485 -0.4433 3.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 -0.3268 5.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 -0.7720 4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 0.2124 5.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 -1.4379 5.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -0.0653 6.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 -0.2937 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 1.1939 2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -2.5915 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -5.0062 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -6.1645 2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -4.1551 3.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6114 -2.8525 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -3.0128 4.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 -1.7617 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 4.2830 2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 3.8509 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 4.8276 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 3.4228 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 1.1559 -5.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 0.2054 -5.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 -0.4839 -3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 32 35 2 0 0 0 0 28 31 2 0 0 0 0 31 23 1 0 0 0 0 17 18 1 0 0 0 0 26 27 1 0 0 0 0 14 17 2 0 0 0 0 28 29 1 0 0 0 0 12 11 1 0 0 0 0 29 30 1 0 0 0 0 35 12 1 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 12 13 2 0 0 0 0 3 38 2 0 0 0 0 19 21 1 0 0 0 0 38 37 1 0 0 0 0 37 36 2 0 0 0 0 13 14 1 0 0 0 0 5 4 2 0 0 0 0 4 3 1 0 0 0 0 5 36 1 0 0 0 0 19 20 1 0 0 0 0 32 33 1 0 0 0 0 21 23 1 0 0 0 0 17 32 1 0 0 0 0 23 24 2 0 0 0 0 5 6 1 0 0 0 0 11 9 1 0 0 0 0 9 7 1 0 0 0 0 7 6 1 0 0 0 0 14 15 1 0 0 0 0 38 39 1 0 0 0 0 24 25 1 0 0 0 0 3 2 1 0 0 0 0 2 1 1 0 0 0 0 25 26 2 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 9 10 1 0 0 0 0 26 28 1 0 0 0 0 33 34 1 0 0 0 0 13 56 1 0 0 0 0 35 76 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 19 60 1 1 0 0 0 21 64 1 6 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 31 72 1 0 0 0 0 27 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 22 65 1 0 0 0 0 37 78 1 0 0 0 0 4 43 1 0 0 0 0 36 77 1 0 0 0 0 9 50 1 1 0 0 0 7 46 1 1 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 39 79 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 M END > <DATABASE_ID> NP0036077 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20+,30+/m0/s1 > <INCHI_KEY> SXBVVAJDHDRCBF-YFKFKODSSA-N > <FORMULA> C31H40O8 > <MOLECULAR_WEIGHT> 540.653 > <EXACT_MASS> 540.272318248 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 58.98892793338088 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-[(2S,3R)-3-[(4-{[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)methyl]-2-methylbutyl]-2-methoxyphenol > <ALOGPS_LOGP> 5.14 > <JCHEM_LOGP> 6.088010259000001 > <ALOGPS_LOGS> -5.45 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.430517194750346 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.75351005942684 > <JCHEM_PKA_STRONGEST_BASIC> -3.4843878058805213 > <JCHEM_POLAR_SURFACE_AREA> 106.84000000000002 > <JCHEM_REFRACTIVITY> 149.9671 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.94e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 4-[(2S,3R)-3-[(4-{[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)methyl]-2-methylbutyl]-2-methoxyphenol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0036077 ((+)-(7''S,8S,8'R,-8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-o+)RDKit 3D 79 81 0 0 0 0 0 0 0 0999 V2000 1.6763 0.1297 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8628 0.0906 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 0.4038 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 0.9490 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 1.2227 -2.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 1.8233 -2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 0.9010 -1.5073 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0376 -0.3733 -2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 1.6137 -0.8505 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8499 2.1152 -1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 2.7899 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 2.4033 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 1.6213 2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 1.2271 3.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 0.4866 4.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 0.2083 4.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 1.6073 3.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 1.2494 4.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -0.1598 4.3136 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1382 -0.3854 5.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -0.5339 3.0543 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3766 0.2694 2.9735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.0096 2.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 -2.9313 2.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 -4.2938 2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -4.7352 2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -6.0780 2.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 -3.8463 3.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -4.4293 3.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 -3.5479 3.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -2.4837 3.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 2.4368 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 2.8060 2.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 4.0048 3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 2.8155 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 0.9508 -4.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 0.4150 -4.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 0.1504 -3.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -0.3753 -4.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 1.1549 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -0.5321 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -0.2349 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 1.1774 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 2.7612 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 2.1081 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 0.5615 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 -0.9840 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 -0.1422 -3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -0.9931 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3364 0.8614 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7242 2.5357 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2121 1.3050 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 2.8997 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 3.6047 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 3.2241 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0835 1.3287 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5988 1.1310 4.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3485 -0.4433 3.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 -0.3268 5.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 -0.7720 4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 0.2124 5.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 -1.4379 5.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -0.0653 6.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 -0.2937 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 1.1939 2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -2.5915 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -5.0062 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -6.1645 2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -4.1551 3.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6114 -2.8525 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -3.0128 4.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 -1.7617 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 4.2830 2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 3.8509 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 4.8276 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 3.4228 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 1.1559 -5.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 0.2054 -5.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 -0.4839 -3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 32 35 2 0 28 31 2 0 31 23 1 0 17 18 1 0 26 27 1 0 14 17 2 0 28 29 1 0 12 11 1 0 29 30 1 0 35 12 1 0 21 22 1 0 19 18 1 0 12 13 2 0 3 38 2 0 19 21 1 0 38 37 1 0 37 36 2 0 13 14 1 0 5 4 2 0 4 3 1 0 5 36 1 0 19 20 1 0 32 33 1 0 21 23 1 0 17 32 1 0 23 24 2 0 5 6 1 0 11 9 1 0 9 7 1 0 7 6 1 0 14 15 1 0 38 39 1 0 24 25 1 0 3 2 1 0 2 1 1 0 25 26 2 0 7 8 1 0 15 16 1 0 9 10 1 0 26 28 1 0 33 34 1 0 13 56 1 0 35 76 1 0 16 57 1 0 16 58 1 0 16 59 1 0 11 54 1 0 11 55 1 0 19 60 1 1 21 64 1 6 20 61 1 0 20 62 1 0 20 63 1 0 24 66 1 0 25 67 1 0 31 72 1 0 27 68 1 0 30 69 1 0 30 70 1 0 30 71 1 0 22 65 1 0 37 78 1 0 4 43 1 0 36 77 1 0 9 50 1 1 7 46 1 1 6 44 1 0 6 45 1 0 39 79 1 0 1 40 1 0 1 41 1 0 1 42 1 0 8 47 1 0 8 48 1 0 8 49 1 0 10 51 1 0 10 52 1 0 10 53 1 0 34 73 1 0 34 74 1 0 34 75 1 0 M END PDB for NP0036077 ((+)-(7''S,8S,8'R,-8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-o+)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 C UNK 0 1.676 0.130 -0.307 0.00 0.00 C+0 HETATM 2 O UNK 0 1.863 0.091 -1.718 0.00 0.00 O+0 HETATM 3 C UNK 0 0.770 0.404 -2.486 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.431 0.949 -2.029 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.478 1.223 -2.930 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.780 1.823 -2.443 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.596 0.901 -1.507 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.038 -0.373 -2.246 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.823 1.614 -0.851 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.850 2.115 -1.876 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.441 2.790 0.082 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.542 2.403 1.233 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.038 1.621 2.293 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.210 1.227 3.353 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.621 0.487 4.429 0.00 0.00 O+0 HETATM 16 C UNK 0 -5.011 0.208 4.544 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.861 1.607 3.330 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.973 1.249 4.315 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.639 -0.160 4.314 0.00 0.00 C+0 HETATM 20 C UNK 0 0.138 -0.385 5.613 0.00 0.00 C+0 HETATM 21 C UNK 0 0.192 -0.534 3.054 0.00 0.00 C+0 HETATM 22 O UNK 0 1.377 0.269 2.974 0.00 0.00 O+0 HETATM 23 C UNK 0 0.536 -2.010 2.970 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.467 -2.931 2.620 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.183 -4.294 2.544 0.00 0.00 C+0 HETATM 26 C UNK 0 1.104 -4.735 2.815 0.00 0.00 C+0 HETATM 27 O UNK 0 1.357 -6.078 2.735 0.00 0.00 O+0 HETATM 28 C UNK 0 2.126 -3.846 3.162 0.00 0.00 C+0 HETATM 29 O UNK 0 3.345 -4.429 3.400 0.00 0.00 O+0 HETATM 30 C UNK 0 4.418 -3.548 3.711 0.00 0.00 C+0 HETATM 31 C UNK 0 1.835 -2.484 3.239 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.382 2.437 2.309 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.059 2.806 2.270 0.00 0.00 O+0 HETATM 34 C UNK 0 0.125 4.005 3.028 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.206 2.816 1.254 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.299 0.951 -4.295 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.099 0.415 -4.758 0.00 0.00 C+0 HETATM 38 C UNK 0 0.920 0.150 -3.853 0.00 0.00 C+0 HETATM 39 O UNK 0 2.090 -0.375 -4.332 0.00 0.00 O+0 HETATM 40 H UNK 0 1.508 1.155 0.038 0.00 0.00 H+0 HETATM 41 H UNK 0 0.860 -0.532 -0.002 0.00 0.00 H+0 HETATM 42 H UNK 0 2.595 -0.235 0.162 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.576 1.177 -0.978 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.525 2.761 -1.938 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.392 2.108 -3.307 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.944 0.562 -0.693 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.692 -0.984 -1.615 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.572 -0.142 -3.173 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.174 -0.993 -2.509 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.336 0.861 -0.235 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.724 2.536 -1.366 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.212 1.305 -2.515 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.434 2.900 -2.516 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.985 3.605 -0.494 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.354 3.224 0.511 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.083 1.329 2.264 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.599 1.131 4.584 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.348 -0.443 3.732 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.167 -0.327 5.486 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.546 -0.772 4.362 0.00 0.00 H+0 HETATM 61 H UNK 0 1.056 0.212 5.637 0.00 0.00 H+0 HETATM 62 H UNK 0 0.399 -1.438 5.756 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.463 -0.065 6.471 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.379 -0.294 2.150 0.00 0.00 H+0 HETATM 65 H UNK 0 1.056 1.194 2.997 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.477 -2.591 2.401 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.957 -5.006 2.273 0.00 0.00 H+0 HETATM 68 H UNK 0 2.306 -6.165 2.951 0.00 0.00 H+0 HETATM 69 H UNK 0 5.318 -4.155 3.851 0.00 0.00 H+0 HETATM 70 H UNK 0 4.611 -2.853 2.888 0.00 0.00 H+0 HETATM 71 H UNK 0 4.230 -3.013 4.648 0.00 0.00 H+0 HETATM 72 H UNK 0 2.600 -1.762 3.509 0.00 0.00 H+0 HETATM 73 H UNK 0 1.181 4.283 2.959 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.115 3.851 4.085 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.470 4.828 2.617 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.798 3.423 0.450 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.094 1.156 -5.009 0.00 0.00 H+0 HETATM 78 H UNK 0 0.043 0.205 -5.814 0.00 0.00 H+0 HETATM 79 H UNK 0 2.652 -0.484 -3.540 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 3 1 CONECT 3 38 4 2 CONECT 4 5 3 43 CONECT 5 4 36 6 CONECT 6 5 7 44 45 CONECT 7 9 6 8 46 CONECT 8 7 47 48 49 CONECT 9 11 7 10 50 CONECT 10 9 51 52 53 CONECT 11 12 9 54 55 CONECT 12 11 35 13 CONECT 13 12 14 56 CONECT 14 17 13 15 CONECT 15 14 16 CONECT 16 15 57 58 59 CONECT 17 18 14 32 CONECT 18 17 19 CONECT 19 18 21 20 60 CONECT 20 19 61 62 63 CONECT 21 22 19 23 64 CONECT 22 21 65 CONECT 23 31 21 24 CONECT 24 23 25 66 CONECT 25 24 26 67 CONECT 26 27 25 28 CONECT 27 26 68 CONECT 28 31 29 26 CONECT 29 28 30 CONECT 30 29 69 70 71 CONECT 31 28 23 72 CONECT 32 35 33 17 CONECT 33 32 34 CONECT 34 33 73 74 75 CONECT 35 32 12 76 CONECT 36 37 5 77 CONECT 37 38 36 78 CONECT 38 3 37 39 CONECT 39 38 79 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 4 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 8 CONECT 48 8 CONECT 49 8 CONECT 50 9 CONECT 51 10 CONECT 52 10 CONECT 53 10 CONECT 54 11 CONECT 55 11 CONECT 56 13 CONECT 57 16 CONECT 58 16 CONECT 59 16 CONECT 60 19 CONECT 61 20 CONECT 62 20 CONECT 63 20 CONECT 64 21 CONECT 65 22 CONECT 66 24 CONECT 67 25 CONECT 68 27 CONECT 69 30 CONECT 70 30 CONECT 71 30 CONECT 72 31 CONECT 73 34 CONECT 74 34 CONECT 75 34 CONECT 76 35 CONECT 77 36 CONECT 78 37 CONECT 79 39 MASTER 0 0 0 0 0 0 0 0 79 0 162 0 END 3D PDB for NP0036077 ((+)-(7''S,8S,8'R,-8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-o+)SMILES for NP0036077 ((+)-(7''S,8S,8'R,-8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-o+)[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H])C([H])([H])[H] INCHI for NP0036077 ((+)-(7''S,8S,8'R,-8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-o+)InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20+,30+/m0/s1 Structure for NP0036077 ((+)-(7''S,8S,8'R,-8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-o+)3D Structure for NP0036077 ((+)-(7''S,8S,8'R,-8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-o+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H40O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 540.6530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 540.27232 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 4-[(2S,3R)-3-[(4-{[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)methyl]-2-methylbutyl]-2-methoxyphenol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 4-[(2S,3R)-3-[(4-{[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)methyl]-2-methylbutyl]-2-methoxyphenol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20+,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SXBVVAJDHDRCBF-YFKFKODSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 26630305 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 68152 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|