Showing NP-Card for Pyripyropene C (NP0022763)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:56:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:39:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022763 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pyripyropene C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pyripyropene C is found in Aspergillus fumigatus and Aspergillus fumigatus FO-1289. Based on a literature review very few articles have been published on 9-(acetyloxy)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-6-yl propanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022763 (Pyripyropene C)Mrv1652307042108103D 82 86 0 0 0 0 999 V2000 1.0209 6.1693 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 4.9064 -1.4423 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4644 3.8061 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 4.0144 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 2.5531 -0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 1.4832 -0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4319 0.9254 -0.3033 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5172 -0.5674 -0.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8762 -1.1469 -0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9423 -2.2177 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 -0.1389 -0.7287 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1722 -0.8667 -0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 -0.2548 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6505 -1.0235 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3332 0.9869 -1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 -1.8549 0.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8572 -0.9827 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 -0.9636 2.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 0.0216 3.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9510 -1.8032 1.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 -2.8151 1.4405 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9193 -2.4909 1.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6609 -1.0430 0.8870 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9847 -0.3211 2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 -0.7642 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5388 -1.9103 -0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6646 -2.9882 0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 -1.3979 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -0.0617 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 0.2937 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -0.6361 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 -0.2415 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4664 1.0511 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8212 1.3400 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7318 0.3242 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2775 -0.9368 -0.7836 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 -1.2262 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -1.8967 -0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 -2.2935 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -3.5119 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 0.9361 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 0.4538 -0.3193 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0561 0.2878 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 6.4065 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 7.0017 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 6.0267 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 4.6322 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 5.0484 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 1.8946 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 1.2101 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 1.4383 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 -0.9289 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 -2.2230 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 -1.9528 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -3.2166 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 0.2736 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0297 0.6676 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0200 -1.3208 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4099 -1.9754 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4005 -0.5057 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -2.4997 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0945 0.8220 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 0.3756 4.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3072 -0.5094 4.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -3.8638 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 -2.8373 2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -2.8168 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -3.0901 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 0.5557 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 0.0752 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -1.0124 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 -0.5978 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.3488 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -2.7436 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 1.3691 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7769 1.8465 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1479 2.3901 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7768 0.5566 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 -2.2700 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 0.8512 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 0.7967 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -0.7235 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 31 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 29 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 6 0 0 0 42 6 1 0 0 0 0 23 8 1 0 0 0 0 42 25 1 0 0 0 0 39 28 1 0 0 0 0 37 32 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 6 49 1 1 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 6 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 16 61 1 6 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 1 0 0 0 26 73 1 6 0 0 0 27 74 1 0 0 0 0 30 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 37 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 M END 3D MOL for NP0022763 (Pyripyropene C)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 1.0209 6.1693 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 4.9064 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 3.8061 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 4.0144 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 2.5531 -0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 1.4832 -0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4319 0.9254 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5172 -0.5674 -0.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8762 -1.1469 -0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9423 -2.2177 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 -0.1389 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1722 -0.8667 -0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 -0.2548 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6505 -1.0235 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3332 0.9869 -1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 -1.8549 0.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8572 -0.9827 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 -0.9636 2.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 0.0216 3.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9510 -1.8032 1.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 -2.8151 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 -2.4909 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 -1.0430 0.8870 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9847 -0.3211 2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 -0.7642 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5388 -1.9103 -0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6646 -2.9882 0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 -1.3979 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -0.0617 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 0.2937 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -0.6361 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 -0.2415 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4664 1.0511 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8212 1.3400 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7318 0.3242 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2775 -0.9368 -0.7836 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 -1.2262 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -1.8967 -0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 -2.2935 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -3.5119 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 0.9361 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 0.4538 -0.3193 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0561 0.2878 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 6.4065 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 7.0017 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 6.0267 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 4.6322 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 5.0484 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 1.8946 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 1.2101 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 1.4383 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 -0.9289 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 -2.2230 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 -1.9528 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -3.2166 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 0.2736 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0297 0.6676 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0200 -1.3208 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4099 -1.9754 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4005 -0.5057 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -2.4997 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0945 0.8220 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 0.3756 4.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3072 -0.5094 4.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -3.8638 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 -2.8373 2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -2.8168 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -3.0901 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 0.5557 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 0.0752 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -1.0124 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 -0.5978 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.3488 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -2.7436 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 1.3691 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7769 1.8465 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1479 2.3901 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7768 0.5566 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 -2.2700 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 0.8512 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 0.7967 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -0.7235 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 9 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 31 38 1 0 38 39 1 0 39 40 2 0 29 41 1 0 41 42 1 0 42 43 1 6 42 6 1 0 23 8 1 0 42 25 1 0 39 28 1 0 37 32 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 6 49 1 1 7 50 1 0 7 51 1 0 8 52 1 6 10 53 1 0 10 54 1 0 10 55 1 0 11 56 1 0 11 57 1 0 14 58 1 0 14 59 1 0 14 60 1 0 16 61 1 6 19 62 1 0 19 63 1 0 19 64 1 0 21 65 1 0 21 66 1 0 22 67 1 0 22 68 1 0 24 69 1 0 24 70 1 0 24 71 1 0 25 72 1 1 26 73 1 6 27 74 1 0 30 75 1 0 33 76 1 0 34 77 1 0 35 78 1 0 37 79 1 0 43 80 1 0 43 81 1 0 43 82 1 0 M END 3D SDF for NP0022763 (Pyripyropene C)Mrv1652307042108103D 82 86 0 0 0 0 999 V2000 1.0209 6.1693 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 4.9064 -1.4423 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4644 3.8061 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 4.0144 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 2.5531 -0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 1.4832 -0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4319 0.9254 -0.3033 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5172 -0.5674 -0.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8762 -1.1469 -0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9423 -2.2177 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 -0.1389 -0.7287 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1722 -0.8667 -0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 -0.2548 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6505 -1.0235 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3332 0.9869 -1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 -1.8549 0.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8572 -0.9827 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 -0.9636 2.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 0.0216 3.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9510 -1.8032 1.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 -2.8151 1.4405 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9193 -2.4909 1.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6609 -1.0430 0.8870 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9847 -0.3211 2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 -0.7642 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5388 -1.9103 -0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6646 -2.9882 0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 -1.3979 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -0.0617 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 0.2937 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -0.6361 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 -0.2415 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4664 1.0511 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8212 1.3400 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7318 0.3242 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2775 -0.9368 -0.7836 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 -1.2262 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -1.8967 -0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 -2.2935 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -3.5119 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 0.9361 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 0.4538 -0.3193 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0561 0.2878 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 6.4065 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 7.0017 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 6.0267 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 4.6322 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 5.0484 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 1.8946 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 1.2101 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 1.4383 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 -0.9289 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 -2.2230 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 -1.9528 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -3.2166 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 0.2736 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0297 0.6676 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0200 -1.3208 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4099 -1.9754 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4005 -0.5057 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -2.4997 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0945 0.8220 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 0.3756 4.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3072 -0.5094 4.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -3.8638 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 -2.8373 2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -2.8168 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -3.0901 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 0.5557 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 0.0752 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -1.0124 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 -0.5978 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.3488 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -2.7436 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 1.3691 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7769 1.8465 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1479 2.3901 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7768 0.5566 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 -2.2700 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 0.8512 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 0.7967 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -0.7235 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 31 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 29 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 6 0 0 0 42 6 1 0 0 0 0 23 8 1 0 0 0 0 42 25 1 0 0 0 0 39 28 1 0 0 0 0 37 32 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 6 49 1 1 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 6 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 16 61 1 6 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 1 0 0 0 26 73 1 6 0 0 0 27 74 1 0 0 0 0 30 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 37 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 M END > <DATABASE_ID> NP0022763 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C2=C(O[C@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@]4([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]13[H])C([H])=C(OC2=O)C1=C([H])C([H])=C([H])N=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C32H39NO10/c1-7-25(36)42-24-14-22-30(4,11-10-23(40-18(3)35)31(22,5)16-39-17(2)34)28-27(37)26-21(43-32(24,28)6)13-20(41-29(26)38)19-9-8-12-33-15-19/h8-9,12-13,15,22-24,27-28,37H,7,10-11,14,16H2,1-6H3/t22-,23+,24-,27+,28+,30+,31-,32+/m0/s1 > <INCHI_KEY> QWSOOSNDOGGNKE-UHFFFAOYSA-N > <FORMULA> C32H39NO10 > <MOLECULAR_WEIGHT> 597.661 > <EXACT_MASS> 597.25739646 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 63.90028555340641 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5aS,6S,7aS,8R,9R,11aR,11bS,12S)-9-(acetyloxy)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-6-yl propanoate > <ALOGPS_LOGP> 3.53 > <JCHEM_LOGP> 1.6068792529999998 > <ALOGPS_LOGS> -4.57 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.839017421228533 > <JCHEM_PKA_STRONGEST_BASIC> 4.206336732053424 > <JCHEM_POLAR_SURFACE_AREA> 147.55 > <JCHEM_REFRACTIVITY> 152.4887 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.62e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (5aS,6S,7aS,8R,9R,11aR,11bS,12S)-9-(acetyloxy)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-6-yl propanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022763 (Pyripyropene C)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 1.0209 6.1693 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 4.9064 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 3.8061 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 4.0144 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 2.5531 -0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 1.4832 -0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4319 0.9254 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5172 -0.5674 -0.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8762 -1.1469 -0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9423 -2.2177 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 -0.1389 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1722 -0.8667 -0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 -0.2548 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6505 -1.0235 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3332 0.9869 -1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 -1.8549 0.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8572 -0.9827 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 -0.9636 2.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 0.0216 3.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9510 -1.8032 1.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 -2.8151 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 -2.4909 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 -1.0430 0.8870 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9847 -0.3211 2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 -0.7642 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5388 -1.9103 -0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6646 -2.9882 0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 -1.3979 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -0.0617 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 0.2937 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -0.6361 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 -0.2415 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4664 1.0511 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8212 1.3400 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7318 0.3242 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2775 -0.9368 -0.7836 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 -1.2262 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -1.8967 -0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 -2.2935 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -3.5119 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 0.9361 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 0.4538 -0.3193 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0561 0.2878 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 6.4065 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 7.0017 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 6.0267 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 4.6322 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 5.0484 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 1.8946 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 1.2101 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 1.4383 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 -0.9289 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 -2.2230 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 -1.9528 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -3.2166 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 0.2736 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0297 0.6676 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0200 -1.3208 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4099 -1.9754 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4005 -0.5057 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -2.4997 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0945 0.8220 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 0.3756 4.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3072 -0.5094 4.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -3.8638 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 -2.8373 2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -2.8168 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -3.0901 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 0.5557 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 0.0752 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -1.0124 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 -0.5978 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.3488 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -2.7436 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 1.3691 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7769 1.8465 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1479 2.3901 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7768 0.5566 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 -2.2700 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 0.8512 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 0.7967 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -0.7235 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 9 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 31 38 1 0 38 39 1 0 39 40 2 0 29 41 1 0 41 42 1 0 42 43 1 6 42 6 1 0 23 8 1 0 42 25 1 0 39 28 1 0 37 32 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 6 49 1 1 7 50 1 0 7 51 1 0 8 52 1 6 10 53 1 0 10 54 1 0 10 55 1 0 11 56 1 0 11 57 1 0 14 58 1 0 14 59 1 0 14 60 1 0 16 61 1 6 19 62 1 0 19 63 1 0 19 64 1 0 21 65 1 0 21 66 1 0 22 67 1 0 22 68 1 0 24 69 1 0 24 70 1 0 24 71 1 0 25 72 1 1 26 73 1 6 27 74 1 0 30 75 1 0 33 76 1 0 34 77 1 0 35 78 1 0 37 79 1 0 43 80 1 0 43 81 1 0 43 82 1 0 M END PDB for NP0022763 (Pyripyropene C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 1.021 6.169 -0.675 0.00 0.00 C+0 HETATM 2 C UNK 0 0.705 4.906 -1.442 0.00 0.00 C+0 HETATM 3 C UNK 0 0.464 3.806 -0.477 0.00 0.00 C+0 HETATM 4 O UNK 0 0.540 4.014 0.765 0.00 0.00 O+0 HETATM 5 O UNK 0 0.158 2.553 -0.926 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.077 1.483 -0.029 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.432 0.925 -0.303 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.517 -0.567 -0.243 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.876 -1.147 -0.353 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.942 -2.218 -1.461 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.944 -0.139 -0.729 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.172 -0.867 -0.804 0.00 0.00 O+0 HETATM 13 C UNK 0 -6.367 -0.255 -1.127 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.651 -1.024 -1.204 0.00 0.00 C+0 HETATM 15 O UNK 0 -6.333 0.987 -1.356 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.360 -1.855 0.883 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.857 -0.983 1.877 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.110 -0.964 2.407 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.534 0.022 3.467 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.951 -1.803 1.996 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.335 -2.815 1.440 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.919 -2.491 1.127 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.661 -1.043 0.887 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.985 -0.321 2.206 0.00 0.00 C+0 HETATM 25 C UNK 0 0.767 -0.764 0.509 0.00 0.00 C+0 HETATM 26 C UNK 0 1.539 -1.910 -0.062 0.00 0.00 C+0 HETATM 27 O UNK 0 1.665 -2.988 0.849 0.00 0.00 O+0 HETATM 28 C UNK 0 2.957 -1.398 -0.174 0.00 0.00 C+0 HETATM 29 C UNK 0 3.278 -0.062 -0.106 0.00 0.00 C+0 HETATM 30 C UNK 0 4.614 0.294 -0.216 0.00 0.00 C+0 HETATM 31 C UNK 0 5.611 -0.636 -0.387 0.00 0.00 C+0 HETATM 32 C UNK 0 7.011 -0.242 -0.500 0.00 0.00 C+0 HETATM 33 C UNK 0 7.466 1.051 -0.450 0.00 0.00 C+0 HETATM 34 C UNK 0 8.821 1.340 -0.566 0.00 0.00 C+0 HETATM 35 C UNK 0 9.732 0.324 -0.735 0.00 0.00 C+0 HETATM 36 N UNK 0 9.277 -0.937 -0.784 0.00 0.00 N+0 HETATM 37 C UNK 0 7.970 -1.226 -0.672 0.00 0.00 C+0 HETATM 38 O UNK 0 5.245 -1.897 -0.445 0.00 0.00 O+0 HETATM 39 C UNK 0 4.002 -2.293 -0.348 0.00 0.00 C+0 HETATM 40 O UNK 0 3.704 -3.512 -0.409 0.00 0.00 O+0 HETATM 41 O UNK 0 2.293 0.936 0.069 0.00 0.00 O+0 HETATM 42 C UNK 0 0.990 0.454 -0.319 0.00 0.00 C+0 HETATM 43 C UNK 0 1.056 0.288 -1.800 0.00 0.00 C+0 HETATM 44 H UNK 0 0.137 6.407 -0.054 0.00 0.00 H+0 HETATM 45 H UNK 0 1.155 7.002 -1.398 0.00 0.00 H+0 HETATM 46 H UNK 0 1.894 6.027 -0.033 0.00 0.00 H+0 HETATM 47 H UNK 0 1.536 4.632 -2.126 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.243 5.048 -2.015 0.00 0.00 H+0 HETATM 49 H UNK 0 0.042 1.895 0.992 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.737 1.210 -1.353 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.192 1.438 0.340 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.967 -0.929 -1.167 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.912 -2.223 -1.960 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.154 -1.953 -2.205 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.752 -3.217 -1.060 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.783 0.274 -1.747 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.030 0.668 0.030 0.00 0.00 H+0 HETATM 58 H UNK 0 -8.020 -1.321 -0.212 0.00 0.00 H+0 HETATM 59 H UNK 0 -7.410 -1.975 -1.742 0.00 0.00 H+0 HETATM 60 H UNK 0 -8.400 -0.506 -1.804 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.216 -2.500 0.588 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.095 0.822 2.940 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.688 0.376 4.054 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.307 -0.509 4.094 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.519 -3.864 1.114 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.521 -2.837 2.555 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.325 -2.817 2.034 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.590 -3.090 0.240 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.612 0.556 2.076 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.013 0.075 2.632 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.350 -1.012 2.983 0.00 0.00 H+0 HETATM 72 H UNK 0 1.284 -0.598 1.512 0.00 0.00 H+0 HETATM 73 H UNK 0 1.163 -2.349 -0.977 0.00 0.00 H+0 HETATM 74 H UNK 0 2.267 -2.744 1.598 0.00 0.00 H+0 HETATM 75 H UNK 0 4.826 1.369 -0.156 0.00 0.00 H+0 HETATM 76 H UNK 0 6.777 1.847 -0.320 0.00 0.00 H+0 HETATM 77 H UNK 0 9.148 2.390 -0.520 0.00 0.00 H+0 HETATM 78 H UNK 0 10.777 0.557 -0.824 0.00 0.00 H+0 HETATM 79 H UNK 0 7.663 -2.270 -0.719 0.00 0.00 H+0 HETATM 80 H UNK 0 1.933 0.851 -2.257 0.00 0.00 H+0 HETATM 81 H UNK 0 0.192 0.797 -2.330 0.00 0.00 H+0 HETATM 82 H UNK 0 1.183 -0.724 -2.182 0.00 0.00 H+0 CONECT 1 2 44 45 46 CONECT 2 1 3 47 48 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 42 49 CONECT 7 6 8 50 51 CONECT 8 7 9 23 52 CONECT 9 8 10 11 16 CONECT 10 9 53 54 55 CONECT 11 9 12 56 57 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 58 59 60 CONECT 15 13 CONECT 16 9 17 21 61 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 62 63 64 CONECT 20 18 CONECT 21 16 22 65 66 CONECT 22 21 23 67 68 CONECT 23 22 24 25 8 CONECT 24 23 69 70 71 CONECT 25 23 26 42 72 CONECT 26 25 27 28 73 CONECT 27 26 74 CONECT 28 26 29 39 CONECT 29 28 30 41 CONECT 30 29 31 75 CONECT 31 30 32 38 CONECT 32 31 33 37 CONECT 33 32 34 76 CONECT 34 33 35 77 CONECT 35 34 36 78 CONECT 36 35 37 CONECT 37 36 32 79 CONECT 38 31 39 CONECT 39 38 40 28 CONECT 40 39 CONECT 41 29 42 CONECT 42 41 43 6 25 CONECT 43 42 80 81 82 CONECT 44 1 CONECT 45 1 CONECT 46 1 CONECT 47 2 CONECT 48 2 CONECT 49 6 CONECT 50 7 CONECT 51 7 CONECT 52 8 CONECT 53 10 CONECT 54 10 CONECT 55 10 CONECT 56 11 CONECT 57 11 CONECT 58 14 CONECT 59 14 CONECT 60 14 CONECT 61 16 CONECT 62 19 CONECT 63 19 CONECT 64 19 CONECT 65 21 CONECT 66 21 CONECT 67 22 CONECT 68 22 CONECT 69 24 CONECT 70 24 CONECT 71 24 CONECT 72 25 CONECT 73 26 CONECT 74 27 CONECT 75 30 CONECT 76 33 CONECT 77 34 CONECT 78 35 CONECT 79 37 CONECT 80 43 CONECT 81 43 CONECT 82 43 MASTER 0 0 0 0 0 0 0 0 82 0 172 0 END SMILES for NP0022763 (Pyripyropene C)[H]O[C@]1([H])C2=C(O[C@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@]4([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]13[H])C([H])=C(OC2=O)C1=C([H])C([H])=C([H])N=C1[H] INCHI for NP0022763 (Pyripyropene C)InChI=1S/C32H39NO10/c1-7-25(36)42-24-14-22-30(4,11-10-23(40-18(3)35)31(22,5)16-39-17(2)34)28-27(37)26-21(43-32(24,28)6)13-20(41-29(26)38)19-9-8-12-33-15-19/h8-9,12-13,15,22-24,27-28,37H,7,10-11,14,16H2,1-6H3/t22-,23+,24-,27+,28+,30+,31-,32+/m0/s1 3D Structure for NP0022763 (Pyripyropene C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H39NO10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 597.6610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 597.25740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5aS,6S,7aS,8R,9R,11aR,11bS,12S)-9-(acetyloxy)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-6-yl propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5aS,6S,7aS,8R,9R,11aR,11bS,12S)-9-(acetyloxy)-8-[(acetyloxy)methyl]-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-6-yl propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(=O)OC1CC2C(C)(COC(C)=O)C(CCC2(C)C2C(O)C3=C(OC12C)C=C(OC3=O)C1=CN=CC=C1)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H39NO10/c1-7-25(36)42-24-14-22-30(4,11-10-23(40-18(3)35)31(22,5)16-39-17(2)34)28-27(37)26-21(43-32(24,28)6)13-20(41-29(26)38)19-9-8-12-33-15-19/h8-9,12-13,15,22-24,27-28,37H,7,10-11,14,16H2,1-6H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QWSOOSNDOGGNKE-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA008355 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8135893 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 9960286 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |