Showing NP-Card for Ingenol 20-palmitate (NP0138924)
Record Information | ||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:23:27 UTC | |||||||||||||||
Updated at | 2022-06-29 19:23:27 UTC | |||||||||||||||
NP-MRD ID | NP0138924 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Ingenol 20-palmitate | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0138924 (Ingenol 20-palmitate)Mrv1652306292221232D 42 45 0 0 1 0 999 V2000 6.1365 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5655 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2799 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9944 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7089 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4233 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1378 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8523 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5668 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2812 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9957 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7102 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4246 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1391 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8536 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8536 -10.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5681 -11.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2825 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9970 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7004 -11.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5309 -11.3851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3717 -11.2139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0406 -11.6968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.1243 -10.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9035 -10.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1361 -10.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0612 -12.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3693 -13.0488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4828 -12.9350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5128 -12.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3374 -12.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6541 -13.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9779 -14.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3194 -13.7624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6089 -12.9908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9517 -12.4519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1967 -12.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8122 -13.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5271 -13.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9664 -15.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5728 -13.8483 0.0000 C 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 1 0 0 0 0 4 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 0 0 0 0 10 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 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 22 31 1 1 0 0 0 31 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 36 37 1 0 0 0 0 20 37 1 0 0 0 0 37 38 1 6 0 0 0 36 39 1 6 0 0 0 35 40 1 6 0 0 0 34 41 1 0 0 0 0 29 42 1 1 0 0 0 M END 3D MOL for NP0138924 (Ingenol 20-palmitate)RDKit 3D 100103 0 0 0 0 0 0 0 0999 V2000 11.3947 1.8926 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7542 1.0074 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1313 -0.2309 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0463 0.0737 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8899 0.8399 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 0.0640 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 -1.2651 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 -1.2005 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 -0.4382 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -1.1034 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 -0.5319 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 -0.3308 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 -1.4760 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 -2.0253 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -0.9596 1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -0.6686 2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 -1.5382 1.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 0.4933 2.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 0.8305 3.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0968 0.6658 1.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0623 -0.1935 2.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 -1.1322 1.2269 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3018 -0.8005 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 -1.5448 -0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6312 0.5610 -0.6994 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3367 1.5168 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 2.7321 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2601 4.0138 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 2.5950 -1.1373 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9496 2.7381 -2.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 1.1743 -0.6760 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3698 0.6327 -1.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 1.4322 0.6992 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3571 1.3537 0.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 0.1721 -1.8561 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2837 1.1000 -2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3509 -0.9439 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9222 -0.7195 -0.0299 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2478 -0.9592 1.2143 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1754 -2.0243 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5622 -2.1262 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6353 -3.3141 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7178 1.3135 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6782 2.7079 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2984 2.3954 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5430 0.7021 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9846 1.5711 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7727 -0.8741 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9212 -0.8272 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4531 0.6279 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6544 -0.8712 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 1.0058 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1988 1.8245 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 -0.0548 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 0.7334 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3626 -1.8403 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5214 -1.8838 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9753 -0.7307 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 -2.2411 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6941 -0.4527 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 0.6136 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6147 -1.0203 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 -2.2192 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 -1.0448 -2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 0.5220 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 0.4833 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 0.1298 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 -2.2900 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 -1.2304 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -2.3042 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 -2.9350 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -0.0565 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 -1.4116 2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 0.2556 3.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 1.8985 3.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 -0.2576 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5735 -2.1888 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1412 1.4566 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1059 3.9697 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 4.1839 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 4.8581 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 3.3505 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 3.4857 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 1.1269 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 2.5203 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 1.7362 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7273 -0.3293 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 1.2806 -3.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5377 2.0522 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2976 0.6313 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2031 -1.0369 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8221 -1.9136 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7970 0.0020 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6243 -0.4549 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0915 -1.1363 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1339 -2.8435 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5497 -2.3546 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1482 -3.5645 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5496 -3.3330 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9699 -4.1000 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 39 1 0 39 38 1 0 38 37 1 0 37 35 1 0 35 36 1 0 35 25 1 0 25 26 1 1 26 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 6 31 33 1 0 33 34 1 0 25 23 1 0 23 24 2 0 38 40 1 0 40 41 1 0 40 42 1 0 33 20 1 0 23 22 1 0 40 39 1 0 31 25 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 19 74 1 0 19 75 1 0 21 76 1 0 22 77 1 1 39 94 1 1 38 93 1 6 37 91 1 0 37 92 1 0 35 87 1 6 36 88 1 0 36 89 1 0 36 90 1 0 26 78 1 0 28 79 1 0 28 80 1 0 28 81 1 0 29 82 1 1 30 83 1 0 32 84 1 0 33 85 1 1 34 86 1 0 41 95 1 0 41 96 1 0 41 97 1 0 42 98 1 0 42 99 1 0 42100 1 0 M END 3D SDF for NP0138924 (Ingenol 20-palmitate)Mrv1652306292221232D 42 45 0 0 1 0 999 V2000 6.1365 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5655 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2799 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9944 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7089 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4233 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1378 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8523 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5668 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2812 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9957 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7102 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4246 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1391 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8536 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8536 -10.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5681 -11.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2825 -11.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9970 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7004 -11.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5309 -11.3851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3717 -11.2139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0406 -11.6968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.1243 -10.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9035 -10.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1361 -10.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0612 -12.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3693 -13.0488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4828 -12.9350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5128 -12.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3374 -12.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6541 -13.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9779 -14.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3194 -13.7624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6089 -12.9908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9517 -12.4519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1967 -12.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8122 -13.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5271 -13.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9664 -15.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5728 -13.8483 0.0000 C 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 1 0 0 0 0 4 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 0 0 0 0 10 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 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 22 31 1 1 0 0 0 31 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 36 37 1 0 0 0 0 20 37 1 0 0 0 0 37 38 1 6 0 0 0 36 39 1 6 0 0 0 35 40 1 6 0 0 0 34 41 1 0 0 0 0 29 42 1 1 0 0 0 M END > <DATABASE_ID> NP0138924 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@]4(C=C(C)[C@H](O)[C@@]4(O)[C@@H]1O)C2=O)C3(C)C > <INCHI_IDENTIFIER> InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(37)42-23-26-21-27-30-28(34(30,4)5)20-25(3)35(33(27)40)22-24(2)31(38)36(35,41)32(26)39/h21-22,25,27-28,30-32,38-39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31+,32-,35+,36-/m1/s1 > <INCHI_KEY> DSTCZBGJCUOFLM-SXNKARFESA-N > <FORMULA> C36H58O6 > <MOLECULAR_WEIGHT> 586.854 > <EXACT_MASS> 586.423339588 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 100 > <JCHEM_AVERAGE_POLARIZABILITY> 71.53405329956325 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-7-yl]methyl hexadecanoate > <ALOGPS_LOGP> 6.46 > <JCHEM_LOGP> 7.213721928666669 > <ALOGPS_LOGS> -6.05 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.446576613207117 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.109538674247888 > <JCHEM_PKA_STRONGEST_BASIC> -3.5333303031381718 > <JCHEM_POLAR_SURFACE_AREA> 104.06000000000002 > <JCHEM_REFRACTIVITY> 167.61830000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.27e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-7-yl]methyl hexadecanoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138924 (Ingenol 20-palmitate)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 11.455 -21.691 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.789 -20.921 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 14.122 -21.691 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 15.456 -20.921 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.790 -21.691 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 18.123 -20.921 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 19.457 -21.691 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 20.791 -20.921 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 22.124 -21.691 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 23.458 -20.921 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 24.792 -21.691 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 26.125 -20.921 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 27.459 -21.691 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 28.793 -20.921 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 30.126 -21.691 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 31.460 -20.921 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 31.460 -19.381 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 32.794 -21.691 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 34.127 -20.921 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 35.461 -21.691 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 36.774 -20.835 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 38.324 -21.252 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 39.894 -20.933 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 41.142 -21.834 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 41.299 -20.302 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 42.753 -19.796 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 41.321 -18.762 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 41.181 -23.424 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 39.889 -24.358 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 38.234 -24.145 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 38.291 -22.726 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 39.830 -22.774 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 38.554 -25.719 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 37.292 -26.618 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 36.063 -25.690 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 36.603 -24.249 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 35.377 -23.244 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 33.967 -23.864 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 35.116 -24.649 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 34.584 -26.119 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 37.271 -28.158 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 40.269 -25.850 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 37 CONECT 21 20 22 CONECT 22 21 23 31 CONECT 23 22 24 25 CONECT 24 23 25 28 CONECT 25 24 23 26 27 CONECT 26 25 CONECT 27 25 CONECT 28 24 29 CONECT 29 28 30 42 CONECT 30 29 31 33 36 CONECT 31 30 22 32 CONECT 32 31 CONECT 33 30 34 CONECT 34 33 35 41 CONECT 35 34 36 40 CONECT 36 35 30 37 39 CONECT 37 36 20 38 CONECT 38 37 CONECT 39 36 CONECT 40 35 CONECT 41 34 CONECT 42 29 MASTER 0 0 0 0 0 0 0 0 42 0 90 0 END SMILES for NP0138924 (Ingenol 20-palmitate)CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@]4(C=C(C)[C@H](O)[C@@]4(O)[C@@H]1O)C2=O)C3(C)C INCHI for NP0138924 (Ingenol 20-palmitate)InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(37)42-23-26-21-27-30-28(34(30,4)5)20-25(3)35(33(27)40)22-24(2)31(38)36(35,41)32(26)39/h21-22,25,27-28,30-32,38-39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31+,32-,35+,36-/m1/s1 3D Structure for NP0138924 (Ingenol 20-palmitate) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C36H58O6 | |||||||||||||||
Average Mass | 586.8540 Da | |||||||||||||||
Monoisotopic Mass | 586.42334 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | 39071-33-5 | |||||||||||||||
SMILES | CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@]4(C=C(C)[C@H](O)[C@@]4(O)[C@@H]1O)C2=O)C3(C)C | |||||||||||||||
InChI Identifier | InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(37)42-23-26-21-27-30-28(34(30,4)5)20-25(3)35(33(27)40)22-24(2)31(38)36(35,41)32(26)39/h21-22,25,27-28,30-32,38-39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31+,32-,35+,36-/m1/s1 | |||||||||||||||
InChI Key | DSTCZBGJCUOFLM-SXNKARFESA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
| |||||||||||||||
Predicted Properties |
| |||||||||||||||
External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |