Showing NP-Card for meliatoosenin G (NP0041081)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:05:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:15:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0041081 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | meliatoosenin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | meliatoosenin G is found in Melia toosendan. meliatoosenin G was first documented in 2012 (Zhang, Y., et al.). Based on a literature review very few articles have been published on (1S,2S,4R,5S,6R,9S,10S,11R,13R,14R,15S,18S,20R)-20-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]Icosan-4-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0041081 (meliatoosenin G)Mrv1652306212101053D 82 87 0 0 0 0 999 V2000 -3.3757 1.5667 4.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 0.5324 4.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 -0.5878 4.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8734 -0.2489 2.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 0.0202 1.6975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0536 -1.1685 1.3594 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0367 -0.8507 0.1824 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6984 -0.3755 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 -0.4836 -1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 0.2275 -2.2082 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3417 -0.0337 -3.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 0.9094 -3.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 0.4362 -5.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 1.9990 -3.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 -0.3461 -2.1376 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6245 -1.8403 -2.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -0.1482 -0.7028 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1859 1.0378 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 1.4600 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 1.6639 -2.2350 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6066 0.4808 -3.0790 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7719 -0.2790 -3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 -0.7601 -3.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 -1.3813 -3.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 -1.3162 -5.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -0.6484 -4.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 0.0392 0.4935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1622 1.5345 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -0.4638 1.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4767 -1.7450 1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -0.6023 2.9714 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2615 -1.5733 2.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2736 -1.8146 3.8134 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5414 -2.1073 5.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 -3.0645 3.4479 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2857 -4.2329 3.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -5.4322 3.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 -6.5227 3.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -5.6086 3.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -2.9580 2.0878 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9585 -2.4042 0.9658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1337 -3.4748 0.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0374 1.2047 5.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 2.3805 5.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 1.9577 4.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 -0.8619 4.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 0.9331 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 0.2652 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.8270 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 1.3065 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3462 -0.5198 -5.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 1.1651 -5.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 0.3390 -6.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -2.4108 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -2.3444 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -1.9457 -3.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 -0.9999 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 2.4608 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 2.0735 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 0.8809 -3.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 -0.6715 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 -1.8895 -3.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -0.5172 -5.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 1.7095 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 1.9412 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 2.1788 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.2157 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -1.9963 2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4739 0.3803 3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -0.9950 3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -2.5346 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 -1.2300 5.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -2.9076 5.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -2.4191 5.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 -3.1986 4.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -7.4825 3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 -6.5655 2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -6.3455 4.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 -2.3304 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 -3.9470 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6198 -2.1405 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 -4.1528 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 8 10 1 0 0 0 0 6 5 1 1 0 0 0 15 16 1 6 0 0 0 27 28 1 1 0 0 0 32 6 1 0 0 0 0 22 26 2 0 0 0 0 27 17 1 0 0 0 0 15 10 1 0 0 0 0 15 17 1 0 0 0 0 33 3 1 0 0 0 0 32 33 1 0 0 0 0 6 41 1 0 0 0 0 41 40 1 0 0 0 0 40 35 1 0 0 0 0 35 33 1 0 0 0 0 26 25 1 0 0 0 0 35 36 1 0 0 0 0 25 24 1 0 0 0 0 36 37 1 0 0 0 0 24 23 2 0 0 0 0 37 38 1 0 0 0 0 23 22 1 0 0 0 0 37 39 2 0 0 0 0 27 7 1 0 0 0 0 41 42 1 0 0 0 0 8 7 1 0 0 0 0 10 11 1 0 0 0 0 33 34 1 1 0 0 0 5 4 1 0 0 0 0 3 4 1 0 0 0 0 18 20 1 0 0 0 0 3 2 1 0 0 0 0 20 21 1 0 0 0 0 18 19 2 0 0 0 0 27 29 1 0 0 0 0 8 9 2 0 0 0 0 7 6 1 0 0 0 0 32 71 1 6 0 0 0 32 31 1 0 0 0 0 2 1 1 0 0 0 0 31 29 1 0 0 0 0 3 46 1 1 0 0 0 21 15 1 0 0 0 0 11 12 1 0 0 0 0 29 30 1 0 0 0 0 12 13 1 0 0 0 0 17 18 1 0 0 0 0 12 14 2 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 10 50 1 1 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 6 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 26 63 1 0 0 0 0 24 62 1 0 0 0 0 23 61 1 0 0 0 0 7 49 1 6 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 29 67 1 1 0 0 0 30 68 1 0 0 0 0 17 57 1 1 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 41 81 1 6 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 35 75 1 1 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 42 82 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 M END 3D MOL for NP0041081 (meliatoosenin G)RDKit 3D 82 87 0 0 0 0 0 0 0 0999 V2000 -3.3757 1.5667 4.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 0.5324 4.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 -0.5878 4.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8734 -0.2489 2.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 0.0202 1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 -1.1685 1.3594 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0367 -0.8507 0.1824 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6984 -0.3755 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 -0.4836 -1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 0.2275 -2.2082 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3417 -0.0337 -3.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 0.9094 -3.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 0.4362 -5.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 1.9990 -3.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 -0.3461 -2.1376 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6245 -1.8403 -2.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -0.1482 -0.7028 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1859 1.0378 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 1.4600 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 1.6639 -2.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 0.4808 -3.0790 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7719 -0.2790 -3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 -0.7601 -3.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 -1.3813 -3.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 -1.3162 -5.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -0.6484 -4.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 0.0392 0.4935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1622 1.5345 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -0.4638 1.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4767 -1.7450 1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -0.6023 2.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -1.5733 2.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2736 -1.8146 3.8134 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5414 -2.1073 5.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 -3.0645 3.4479 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2857 -4.2329 3.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -5.4322 3.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 -6.5227 3.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -5.6086 3.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -2.9580 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 -2.4042 0.9658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1337 -3.4748 0.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0374 1.2047 5.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 2.3805 5.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 1.9577 4.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 -0.8619 4.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 0.9331 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 0.2652 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.8270 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 1.3065 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3462 -0.5198 -5.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 1.1651 -5.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 0.3390 -6.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -2.4108 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -2.3444 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -1.9457 -3.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 -0.9999 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 2.4608 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 2.0735 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 0.8809 -3.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 -0.6715 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 -1.8895 -3.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -0.5172 -5.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 1.7095 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 1.9412 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 2.1788 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.2157 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -1.9963 2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4739 0.3803 3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -0.9950 3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -2.5346 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 -1.2300 5.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -2.9076 5.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -2.4191 5.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 -3.1986 4.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -7.4825 3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 -6.5655 2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -6.3455 4.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 -2.3304 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 -3.9470 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6198 -2.1405 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 -4.1528 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 8 10 1 0 6 5 1 1 15 16 1 6 27 28 1 1 32 6 1 0 22 26 2 0 27 17 1 0 15 10 1 0 15 17 1 0 33 3 1 0 32 33 1 0 6 41 1 0 41 40 1 0 40 35 1 0 35 33 1 0 26 25 1 0 35 36 1 0 25 24 1 0 36 37 1 0 24 23 2 0 37 38 1 0 23 22 1 0 37 39 2 0 27 7 1 0 41 42 1 0 8 7 1 0 10 11 1 0 33 34 1 1 5 4 1 0 3 4 1 0 18 20 1 0 3 2 1 0 20 21 1 0 18 19 2 0 27 29 1 0 8 9 2 0 7 6 1 0 32 71 1 6 32 31 1 0 2 1 1 0 31 29 1 0 3 46 1 1 21 15 1 0 11 12 1 0 29 30 1 0 12 13 1 0 17 18 1 0 12 14 2 0 34 72 1 0 34 73 1 0 34 74 1 0 10 50 1 1 20 58 1 0 20 59 1 0 21 60 1 6 16 54 1 0 16 55 1 0 16 56 1 0 26 63 1 0 24 62 1 0 23 61 1 0 7 49 1 6 31 69 1 0 31 70 1 0 29 67 1 1 30 68 1 0 17 57 1 1 5 47 1 0 5 48 1 0 28 64 1 0 28 65 1 0 28 66 1 0 41 81 1 6 40 79 1 0 40 80 1 0 35 75 1 1 38 76 1 0 38 77 1 0 38 78 1 0 42 82 1 0 1 43 1 0 1 44 1 0 1 45 1 0 13 51 1 0 13 52 1 0 13 53 1 0 M END 3D SDF for NP0041081 (meliatoosenin G)Mrv1652306212101053D 82 87 0 0 0 0 999 V2000 -3.3757 1.5667 4.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 0.5324 4.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 -0.5878 4.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8734 -0.2489 2.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 0.0202 1.6975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0536 -1.1685 1.3594 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0367 -0.8507 0.1824 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6984 -0.3755 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 -0.4836 -1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 0.2275 -2.2082 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3417 -0.0337 -3.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 0.9094 -3.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 0.4362 -5.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 1.9990 -3.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 -0.3461 -2.1376 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6245 -1.8403 -2.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -0.1482 -0.7028 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1859 1.0378 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 1.4600 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 1.6639 -2.2350 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6066 0.4808 -3.0790 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7719 -0.2790 -3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 -0.7601 -3.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 -1.3813 -3.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 -1.3162 -5.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -0.6484 -4.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 0.0392 0.4935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1622 1.5345 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -0.4638 1.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4767 -1.7450 1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -0.6023 2.9714 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2615 -1.5733 2.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2736 -1.8146 3.8134 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5414 -2.1073 5.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 -3.0645 3.4479 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2857 -4.2329 3.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -5.4322 3.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 -6.5227 3.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -5.6086 3.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -2.9580 2.0878 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9585 -2.4042 0.9658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1337 -3.4748 0.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0374 1.2047 5.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 2.3805 5.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 1.9577 4.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 -0.8619 4.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 0.9331 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 0.2652 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.8270 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 1.3065 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3462 -0.5198 -5.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 1.1651 -5.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 0.3390 -6.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -2.4108 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -2.3444 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -1.9457 -3.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 -0.9999 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 2.4608 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 2.0735 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 0.8809 -3.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 -0.6715 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 -1.8895 -3.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -0.5172 -5.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 1.7095 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 1.9412 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 2.1788 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.2157 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -1.9963 2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4739 0.3803 3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -0.9950 3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -2.5346 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 -1.2300 5.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -2.9076 5.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -2.4191 5.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 -3.1986 4.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -7.4825 3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 -6.5655 2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -6.3455 4.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 -2.3304 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 -3.9470 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6198 -2.1405 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 -4.1528 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 8 10 1 0 0 0 0 6 5 1 1 0 0 0 15 16 1 6 0 0 0 27 28 1 1 0 0 0 32 6 1 0 0 0 0 22 26 2 0 0 0 0 27 17 1 0 0 0 0 15 10 1 0 0 0 0 15 17 1 0 0 0 0 33 3 1 0 0 0 0 32 33 1 0 0 0 0 6 41 1 0 0 0 0 41 40 1 0 0 0 0 40 35 1 0 0 0 0 35 33 1 0 0 0 0 26 25 1 0 0 0 0 35 36 1 0 0 0 0 25 24 1 0 0 0 0 36 37 1 0 0 0 0 24 23 2 0 0 0 0 37 38 1 0 0 0 0 23 22 1 0 0 0 0 37 39 2 0 0 0 0 27 7 1 0 0 0 0 41 42 1 0 0 0 0 8 7 1 0 0 0 0 10 11 1 0 0 0 0 33 34 1 1 0 0 0 5 4 1 0 0 0 0 3 4 1 0 0 0 0 18 20 1 0 0 0 0 3 2 1 0 0 0 0 20 21 1 0 0 0 0 18 19 2 0 0 0 0 27 29 1 0 0 0 0 8 9 2 0 0 0 0 7 6 1 0 0 0 0 32 71 1 6 0 0 0 32 31 1 0 0 0 0 2 1 1 0 0 0 0 31 29 1 0 0 0 0 3 46 1 1 0 0 0 21 15 1 0 0 0 0 11 12 1 0 0 0 0 29 30 1 0 0 0 0 12 13 1 0 0 0 0 17 18 1 0 0 0 0 12 14 2 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 10 50 1 1 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 6 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 26 63 1 0 0 0 0 24 62 1 0 0 0 0 23 61 1 0 0 0 0 7 49 1 6 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 29 67 1 1 0 0 0 30 68 1 0 0 0 0 17 57 1 1 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 41 81 1 6 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 35 75 1 1 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 42 82 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 M END > <DATABASE_ID> NP0041081 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]3(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])OC([H])([H])[C@@]2([C@@]([H])(O[H])C([H])([H])[C@@]3([H])OC(=O)C([H])([H])[H])[C@@]2([H])C(=O)[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])C(=O)[C@@]3([H])[C@]12C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H40O11/c1-14(32)41-22-11-21(36)31-13-40-27(38-6)29(22,4)19(31)10-20(35)30(5)24-18(34)9-17(16-7-8-39-12-16)28(24,3)26(42-15(2)33)23(37)25(30)31/h7-8,12,17,19-22,24-27,35-36H,9-11,13H2,1-6H3/t17-,19-,20+,21-,22+,24+,25-,26-,27-,28-,29+,30-,31+/m0/s1 > <INCHI_KEY> BDDJYJXRSCPZJV-WDCBYTAISA-N > <FORMULA> C31H40O11 > <MOLECULAR_WEIGHT> 588.65 > <EXACT_MASS> 588.257062108 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 60.236609413974804 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,4R,5S,6R,9S,10S,11R,13R,14R,15S,18S,20R)-20-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{5,9}]icosan-4-yl acetate > <ALOGPS_LOGP> 2.00 > <JCHEM_LOGP> 0.7038962379999985 > <ALOGPS_LOGS> -3.44 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.611521087380847 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.366024878927028 > <JCHEM_PKA_STRONGEST_BASIC> -2.8614650493539058 > <JCHEM_POLAR_SURFACE_AREA> 158.8 > <JCHEM_REFRACTIVITY> 143.4011 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.12e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,4R,5S,6R,9S,10S,11R,13R,14R,15S,18S,20R)-20-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{5,9}]icosan-4-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0041081 (meliatoosenin G)RDKit 3D 82 87 0 0 0 0 0 0 0 0999 V2000 -3.3757 1.5667 4.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 0.5324 4.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 -0.5878 4.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8734 -0.2489 2.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 0.0202 1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 -1.1685 1.3594 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0367 -0.8507 0.1824 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6984 -0.3755 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 -0.4836 -1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 0.2275 -2.2082 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3417 -0.0337 -3.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 0.9094 -3.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 0.4362 -5.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 1.9990 -3.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 -0.3461 -2.1376 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6245 -1.8403 -2.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -0.1482 -0.7028 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1859 1.0378 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 1.4600 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 1.6639 -2.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 0.4808 -3.0790 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7719 -0.2790 -3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 -0.7601 -3.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 -1.3813 -3.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 -1.3162 -5.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -0.6484 -4.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 0.0392 0.4935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1622 1.5345 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -0.4638 1.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4767 -1.7450 1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -0.6023 2.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -1.5733 2.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2736 -1.8146 3.8134 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5414 -2.1073 5.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 -3.0645 3.4479 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2857 -4.2329 3.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -5.4322 3.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 -6.5227 3.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -5.6086 3.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -2.9580 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 -2.4042 0.9658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1337 -3.4748 0.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0374 1.2047 5.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 2.3805 5.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 1.9577 4.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 -0.8619 4.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 0.9331 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 0.2652 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.8270 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 1.3065 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3462 -0.5198 -5.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 1.1651 -5.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 0.3390 -6.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -2.4108 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -2.3444 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -1.9457 -3.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 -0.9999 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 2.4608 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 2.0735 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 0.8809 -3.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 -0.6715 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 -1.8895 -3.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -0.5172 -5.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 1.7095 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 1.9412 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 2.1788 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.2157 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -1.9963 2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4739 0.3803 3.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -0.9950 3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -2.5346 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 -1.2300 5.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -2.9076 5.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -2.4191 5.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 -3.1986 4.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -7.4825 3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 -6.5655 2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -6.3455 4.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 -2.3304 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 -3.9470 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6198 -2.1405 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 -4.1528 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 8 10 1 0 6 5 1 1 15 16 1 6 27 28 1 1 32 6 1 0 22 26 2 0 27 17 1 0 15 10 1 0 15 17 1 0 33 3 1 0 32 33 1 0 6 41 1 0 41 40 1 0 40 35 1 0 35 33 1 0 26 25 1 0 35 36 1 0 25 24 1 0 36 37 1 0 24 23 2 0 37 38 1 0 23 22 1 0 37 39 2 0 27 7 1 0 41 42 1 0 8 7 1 0 10 11 1 0 33 34 1 1 5 4 1 0 3 4 1 0 18 20 1 0 3 2 1 0 20 21 1 0 18 19 2 0 27 29 1 0 8 9 2 0 7 6 1 0 32 71 1 6 32 31 1 0 2 1 1 0 31 29 1 0 3 46 1 1 21 15 1 0 11 12 1 0 29 30 1 0 12 13 1 0 17 18 1 0 12 14 2 0 34 72 1 0 34 73 1 0 34 74 1 0 10 50 1 1 20 58 1 0 20 59 1 0 21 60 1 6 16 54 1 0 16 55 1 0 16 56 1 0 26 63 1 0 24 62 1 0 23 61 1 0 7 49 1 6 31 69 1 0 31 70 1 0 29 67 1 1 30 68 1 0 17 57 1 1 5 47 1 0 5 48 1 0 28 64 1 0 28 65 1 0 28 66 1 0 41 81 1 6 40 79 1 0 40 80 1 0 35 75 1 1 38 76 1 0 38 77 1 0 38 78 1 0 42 82 1 0 1 43 1 0 1 44 1 0 1 45 1 0 13 51 1 0 13 52 1 0 13 53 1 0 M END PDB for NP0041081 (meliatoosenin G)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 -3.376 1.567 4.960 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.502 0.532 4.527 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.212 -0.588 4.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.873 -0.249 2.787 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.991 0.020 1.698 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.054 -1.169 1.359 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.037 -0.851 0.182 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.698 -0.376 -1.127 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.909 -0.484 -1.330 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.779 0.228 -2.208 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.342 -0.034 -3.506 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.206 0.909 -3.973 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.845 0.436 -5.242 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.409 1.999 -3.457 0.00 0.00 O+0 HETATM 15 C UNK 0 0.654 -0.346 -2.138 0.00 0.00 C+0 HETATM 16 C UNK 0 0.625 -1.840 -2.558 0.00 0.00 C+0 HETATM 17 C UNK 0 1.250 -0.148 -0.703 0.00 0.00 C+0 HETATM 18 C UNK 0 2.186 1.038 -0.877 0.00 0.00 C+0 HETATM 19 O UNK 0 2.924 1.460 0.005 0.00 0.00 O+0 HETATM 20 C UNK 0 2.084 1.664 -2.235 0.00 0.00 C+0 HETATM 21 C UNK 0 1.607 0.481 -3.079 0.00 0.00 C+0 HETATM 22 C UNK 0 2.772 -0.279 -3.668 0.00 0.00 C+0 HETATM 23 C UNK 0 3.953 -0.760 -3.025 0.00 0.00 C+0 HETATM 24 C UNK 0 4.704 -1.381 -3.995 0.00 0.00 C+0 HETATM 25 O UNK 0 4.075 -1.316 -5.194 0.00 0.00 O+0 HETATM 26 C UNK 0 2.913 -0.648 -4.993 0.00 0.00 C+0 HETATM 27 C UNK 0 0.216 0.039 0.494 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.162 1.535 0.708 0.00 0.00 C+0 HETATM 29 C UNK 0 0.883 -0.464 1.809 0.00 0.00 C+0 HETATM 30 O UNK 0 1.477 -1.745 1.588 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.106 -0.602 2.971 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.262 -1.573 2.644 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.274 -1.815 3.813 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.541 -2.107 5.144 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.144 -3.064 3.448 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.286 -4.233 3.441 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.872 -5.432 3.697 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.847 -6.523 3.636 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.057 -5.609 3.939 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.850 -2.958 2.088 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.958 -2.404 0.966 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.134 -3.475 0.488 0.00 0.00 O+0 HETATM 43 H UNK 0 -4.037 1.205 5.753 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.767 2.381 5.363 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.964 1.958 4.125 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.992 -0.862 4.722 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.454 0.933 1.940 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.634 0.265 0.848 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.609 -1.827 -0.073 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.735 1.307 -2.038 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.346 -0.520 -5.071 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.594 1.165 -5.564 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.087 0.339 -6.023 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.151 -2.411 -2.042 0.00 0.00 H+0 HETATM 55 H UNK 0 1.573 -2.344 -2.345 0.00 0.00 H+0 HETATM 56 H UNK 0 0.424 -1.946 -3.631 0.00 0.00 H+0 HETATM 57 H UNK 0 1.914 -1.000 -0.517 0.00 0.00 H+0 HETATM 58 H UNK 0 1.335 2.461 -2.193 0.00 0.00 H+0 HETATM 59 H UNK 0 3.046 2.074 -2.554 0.00 0.00 H+0 HETATM 60 H UNK 0 1.038 0.881 -3.930 0.00 0.00 H+0 HETATM 61 H UNK 0 4.233 -0.672 -1.984 0.00 0.00 H+0 HETATM 62 H UNK 0 5.658 -1.890 -3.993 0.00 0.00 H+0 HETATM 63 H UNK 0 2.298 -0.517 -5.874 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.686 1.710 1.646 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.795 1.941 -0.082 0.00 0.00 H+0 HETATM 66 H UNK 0 0.718 2.179 0.782 0.00 0.00 H+0 HETATM 67 H UNK 0 1.692 0.216 2.101 0.00 0.00 H+0 HETATM 68 H UNK 0 1.944 -1.996 2.404 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.474 0.380 3.269 0.00 0.00 H+0 HETATM 70 H UNK 0 0.452 -0.995 3.829 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.767 -2.535 2.444 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.014 -1.230 5.532 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.802 -2.908 5.030 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.253 -2.419 5.918 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.904 -3.199 4.231 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.326 -7.482 3.850 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.412 -6.566 2.635 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.072 -6.346 4.386 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.742 -2.330 2.189 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.219 -3.947 1.789 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.620 -2.140 0.136 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.727 -4.153 0.119 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 3 1 CONECT 3 33 4 2 46 CONECT 4 5 3 CONECT 5 6 4 47 48 CONECT 6 5 32 41 7 CONECT 7 27 8 6 49 CONECT 8 10 7 9 CONECT 9 8 CONECT 10 8 15 11 50 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 51 52 53 CONECT 14 12 CONECT 15 16 10 17 21 CONECT 16 15 54 55 56 CONECT 17 27 15 18 57 CONECT 18 20 19 17 CONECT 19 18 CONECT 20 18 21 58 59 CONECT 21 22 20 15 60 CONECT 22 21 26 23 CONECT 23 24 22 61 CONECT 24 25 23 62 CONECT 25 26 24 CONECT 26 22 25 63 CONECT 27 28 17 7 29 CONECT 28 27 64 65 66 CONECT 29 27 31 30 67 CONECT 30 29 68 CONECT 31 32 29 69 70 CONECT 32 6 33 71 31 CONECT 33 3 32 35 34 CONECT 34 33 72 73 74 CONECT 35 40 33 36 75 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 76 77 78 CONECT 39 37 CONECT 40 41 35 79 80 CONECT 41 6 40 42 81 CONECT 42 41 82 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 3 CONECT 47 5 CONECT 48 5 CONECT 49 7 CONECT 50 10 CONECT 51 13 CONECT 52 13 CONECT 53 13 CONECT 54 16 CONECT 55 16 CONECT 56 16 CONECT 57 17 CONECT 58 20 CONECT 59 20 CONECT 60 21 CONECT 61 23 CONECT 62 24 CONECT 63 26 CONECT 64 28 CONECT 65 28 CONECT 66 28 CONECT 67 29 CONECT 68 30 CONECT 69 31 CONECT 70 31 CONECT 71 32 CONECT 72 34 CONECT 73 34 CONECT 74 34 CONECT 75 35 CONECT 76 38 CONECT 77 38 CONECT 78 38 CONECT 79 40 CONECT 80 40 CONECT 81 41 CONECT 82 42 MASTER 0 0 0 0 0 0 0 0 82 0 174 0 END SMILES for NP0041081 (meliatoosenin G)[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]3(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])OC([H])([H])[C@@]2([C@@]([H])(O[H])C([H])([H])[C@@]3([H])OC(=O)C([H])([H])[H])[C@@]2([H])C(=O)[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])C(=O)[C@@]3([H])[C@]12C([H])([H])[H] INCHI for NP0041081 (meliatoosenin G)InChI=1S/C31H40O11/c1-14(32)41-22-11-21(36)31-13-40-27(38-6)29(22,4)19(31)10-20(35)30(5)24-18(34)9-17(16-7-8-39-12-16)28(24,3)26(42-15(2)33)23(37)25(30)31/h7-8,12,17,19-22,24-27,35-36H,9-11,13H2,1-6H3/t17-,19-,20+,21-,22+,24+,25-,26-,27-,28-,29+,30-,31+/m0/s1 3D Structure for NP0041081 (meliatoosenin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H40O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 588.6500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 588.25706 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,4R,5S,6R,9S,10S,11R,13R,14R,15S,18S,20R)-20-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{5,9}]icosan-4-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,4R,5S,6R,9S,10S,11R,13R,14R,15S,18S,20R)-20-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{5,9}]icosan-4-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]3(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])OC([H])([H])[C@@]2([C@@]([H])(O[H])C([H])([H])[C@@]3([H])OC(=O)C([H])([H])[H])[C@@]2([H])C(=O)[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])C(=O)[C@@]3([H])[C@]12C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H40O11/c1-14(32)41-22-11-21(36)31-13-40-27(38-6)29(22,4)19(31)10-20(35)30(5)24-18(34)9-17(16-7-8-39-12-16)28(24,3)26(42-15(2)33)23(37)25(30)31/h7-8,12,17,19-22,24-27,35-36H,9-11,13H2,1-6H3/t17-,19-,20+,21-,22+,24+,25-,26-,27-,28-,29+,30-,31+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BDDJYJXRSCPZJV-WDCBYTAISA-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 | 54597851 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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