Showing NP-Card for Picfeltarraenin IA (NP0139124)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:40:22 UTC | |||||||||||||||
Updated at | 2022-06-29 19:40:22 UTC | |||||||||||||||
NP-MRD ID | NP0139124 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Picfeltarraenin IA | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0139124 (Picfeltarraenin IA)Mrv1652306292221402D 54 60 0 0 1 0 999 V2000 11.5754 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0435 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3238 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7920 2.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9799 1.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6996 1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2314 0.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8875 0.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6072 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 -0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8587 -1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 -1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5148 -0.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1708 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 0.2673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1072 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.7528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0148 0.1221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7345 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 -0.1684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6708 0.6076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0195 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.6509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5660 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 -0.7929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6997 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -2.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 -0.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 -0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 0.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8025 2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5311 1.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 -1.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9511 -0.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4481 2.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0723 2.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1360 1.5742 0.0000 O 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 2 7 1 0 0 0 0 6 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 9 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 28 32 1 0 0 0 0 33 32 1 6 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 33 42 1 1 0 0 0 31 43 1 6 0 0 0 29 44 1 6 0 0 0 28 45 1 1 0 0 0 24 46 1 1 0 0 0 20 47 1 0 0 0 0 16 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 11 50 1 0 0 0 0 10 51 1 0 0 0 0 5 52 1 0 0 0 0 4 53 1 0 0 0 0 3 54 1 0 0 0 0 M END 3D MOL for NP0139124 (Picfeltarraenin IA)RDKit 3D 116122 0 0 0 0 0 0 0 0999 V2000 7.6968 -1.6393 -5.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 -1.4045 -4.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6881 -2.6543 -4.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9621 -0.9804 -3.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1653 -0.8642 -3.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0668 -0.4215 -1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9627 0.1266 -1.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6403 -0.7979 -1.3231 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7805 -2.2312 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 0.2003 -0.4701 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7091 0.5607 0.8686 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6965 -0.2889 1.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5545 0.7359 1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 0.1043 1.1609 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7617 -1.3879 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0301 0.2337 1.6750 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3281 -1.0935 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 -1.1759 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 -0.2091 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 1.1336 1.1988 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1218 1.7689 2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 0.9854 3.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 0.3270 2.0836 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0052 1.1786 1.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 0.7428 2.2919 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3442 1.4333 3.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2588 0.6523 4.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6476 0.8774 3.7325 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3450 1.6460 4.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4636 1.7211 2.4938 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6070 2.0602 1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4425 0.9927 1.5432 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1064 -0.0451 0.9259 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5114 0.1825 -0.3641 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9268 0.3237 -0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4994 0.7623 -1.4362 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9445 1.1527 -1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4422 -0.3144 -2.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6921 -0.8774 -2.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4519 -1.3894 -2.1206 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0987 -2.3428 -1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2524 -0.8806 -1.3634 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4976 -1.9462 -0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 -0.3181 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 -1.7962 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 0.3467 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1662 1.2857 1.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4033 2.6869 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 1.0922 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 1.7105 -1.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 0.1837 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 0.5856 -0.2434 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7298 2.1246 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 -0.6435 -2.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2080 -0.7167 -6.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3620 -2.2152 -6.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4907 -2.2628 -5.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8931 -0.5886 -5.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3379 -3.4906 -4.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9723 -2.5077 -4.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 -2.8015 -5.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0947 -1.0560 -3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 -2.6031 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7925 -2.7460 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4337 -2.6582 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5274 1.0920 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2016 1.5654 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7163 -0.3410 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 1.7314 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9129 0.1287 2.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 -1.5898 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -1.6939 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 -1.9937 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 0.6111 2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 -1.4620 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -1.8901 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -2.2156 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 1.6720 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 2.7519 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 1.7739 3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 0.2286 3.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 1.7134 3.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 -0.5556 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 -0.3108 2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1703 0.9839 5.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9832 -0.4099 4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1968 -0.0506 3.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2757 1.2903 5.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9350 2.6419 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4212 1.7201 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3198 1.7721 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2034 1.1611 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9442 1.6529 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4661 0.9787 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0705 2.2237 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4582 0.4994 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0989 0.1353 -3.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0261 -0.5714 -3.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1179 -1.9170 -3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0817 -2.2585 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5760 -0.4480 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5632 -2.6906 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 -2.3008 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 -1.8917 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 -2.2789 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 1.4256 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0881 0.1261 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 -0.1289 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 3.1542 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 2.8157 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 3.3972 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 0.4633 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -0.8596 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 2.6383 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 2.5291 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5627 2.4119 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 1 8 54 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 23 44 1 0 44 45 1 0 44 46 1 0 20 47 1 0 47 48 1 1 47 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 1 54 4 1 0 52 10 1 0 52 14 1 0 47 16 1 0 44 19 1 0 32 25 1 0 42 34 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 3 61 1 0 5 62 1 0 9 63 1 0 9 64 1 0 9 65 1 0 10 66 1 6 11 67 1 6 12 68 1 0 13 69 1 0 13 70 1 0 15 71 1 0 15 72 1 0 15 73 1 0 16 74 1 1 17 75 1 0 17 76 1 0 18 77 1 0 20 78 1 6 21 79 1 0 21 80 1 0 22 81 1 0 22 82 1 0 23 83 1 1 25 84 1 1 27 85 1 0 27 86 1 0 28 87 1 6 29 88 1 0 30 89 1 1 31 90 1 0 32 91 1 6 34 92 1 6 36 93 1 6 37 94 1 0 37 95 1 0 37 96 1 0 38 97 1 6 39 98 1 0 40 99 1 6 41100 1 0 42101 1 6 43102 1 0 45103 1 0 45104 1 0 45105 1 0 46106 1 0 46107 1 0 46108 1 0 48109 1 0 48110 1 0 48111 1 0 51112 1 0 51113 1 0 53114 1 0 53115 1 0 53116 1 0 M END 3D SDF for NP0139124 (Picfeltarraenin IA)Mrv1652306292221402D 54 60 0 0 1 0 999 V2000 11.5754 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0435 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3238 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7920 2.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9799 1.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6996 1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2314 0.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8875 0.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6072 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 -0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8587 -1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 -1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5148 -0.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1708 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 0.2673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1072 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.7528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0148 0.1221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7345 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 -0.1684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6708 0.6076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0195 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.6509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5660 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 -0.7929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6997 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -2.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 -0.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 -0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 0.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8025 2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5311 1.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 -1.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9511 -0.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4481 2.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0723 2.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1360 1.5742 0.0000 O 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 2 7 1 0 0 0 0 6 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 9 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 28 32 1 0 0 0 0 33 32 1 6 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 33 42 1 1 0 0 0 31 43 1 6 0 0 0 29 44 1 6 0 0 0 28 45 1 1 0 0 0 24 46 1 1 0 0 0 20 47 1 0 0 0 0 16 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 11 50 1 0 0 0 0 10 51 1 0 0 0 0 5 52 1 0 0 0 0 4 53 1 0 0 0 0 3 54 1 0 0 0 0 M END > <DATABASE_ID> NP0139124 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)C1=CC(=O)[C@](C)(O1)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](OC5OCC(O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C > <INCHI_IDENTIFIER> InChI=1S/C41H62O13/c1-18(2)24-14-26(44)41(9,54-24)34-22(42)15-38(6)25-12-10-20-21(40(25,8)27(45)16-39(34,38)7)11-13-28(37(20,4)5)52-36-33(30(47)23(43)17-50-36)53-35-32(49)31(48)29(46)19(3)51-35/h10,14,18-19,21-23,25,28-36,42-43,46-49H,11-13,15-17H2,1-9H3/t19?,21-,22-,23?,25+,28-,29?,30?,31?,32?,33?,34?,35?,36?,38+,39-,40+,41+/m1/s1 > <INCHI_KEY> WPXIIGGPWPYUSJ-YNOTVBMGSA-N > <FORMULA> C41H62O13 > <MOLECULAR_WEIGHT> 762.934 > <EXACT_MASS> 762.419042056 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 116 > <JCHEM_AVERAGE_POLARIZABILITY> 82.38950322033728 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(1R,2R,5R,10S,11S,13R,15R)-5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-13-hydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-(propan-2-yl)-2,3-dihydrofuran-3-one > <ALOGPS_LOGP> 3.11 > <JCHEM_LOGP> 2.332882475333334 > <ALOGPS_LOGS> -3.76 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.7842860503476 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.126088459820933 > <JCHEM_PKA_STRONGEST_BASIC> -2.8844998686517354 > <JCHEM_POLAR_SURFACE_AREA> 201.67 > <JCHEM_REFRACTIVITY> 195.31940000000012 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.34e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-[(1R,2R,5R,10S,11S,13R,15R)-5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-13-hydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-5-isopropyl-2-methylfuran-3-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139124 (Picfeltarraenin IA)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 21.607 0.042 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 20.615 1.219 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 21.138 2.667 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 20.145 3.845 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 18.629 3.574 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 18.106 2.125 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 19.099 0.948 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 16.590 1.854 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 16.067 0.406 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 17.059 -0.771 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 16.536 -2.220 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 15.020 -2.491 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 14.028 -1.314 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 14.551 0.135 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 13.558 1.312 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 12.042 1.041 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 11.519 -0.407 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 10.003 -0.678 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.010 0.499 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.533 1.947 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.541 3.125 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 7.025 2.854 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.502 1.405 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.494 0.228 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.971 -1.221 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 7.964 -2.398 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 5.455 -1.492 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.462 -0.314 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.986 1.134 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 3.770 2.079 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.495 1.215 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.923 -0.264 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.978 -1.480 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 1.306 -2.866 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 2.032 -4.224 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.219 -2.655 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.490 -1.139 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 0.868 -0.413 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.876 -0.467 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.151 -1.332 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.987 1.069 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 3.286 -2.293 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 1.047 1.738 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 5.355 2.629 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 3.791 -1.700 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 8.487 -0.949 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 11.049 2.218 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 10.831 3.743 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 12.191 3.252 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 17.529 -3.397 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 18.575 -0.500 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 17.636 4.751 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 20.668 5.293 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 22.654 2.939 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 54 CONECT 4 3 5 53 CONECT 5 4 6 52 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 9 CONECT 9 8 10 14 CONECT 10 9 11 51 CONECT 11 10 12 50 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 9 15 CONECT 15 14 16 CONECT 16 15 17 47 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 21 47 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 29 CONECT 24 23 19 25 46 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 32 45 CONECT 29 28 23 30 44 CONECT 30 29 31 CONECT 31 30 32 43 CONECT 32 31 28 33 CONECT 33 32 34 38 42 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 39 CONECT 38 37 33 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 33 CONECT 43 31 CONECT 44 29 CONECT 45 28 CONECT 46 24 CONECT 47 20 16 48 49 CONECT 48 47 CONECT 49 47 CONECT 50 11 CONECT 51 10 CONECT 52 5 CONECT 53 4 CONECT 54 3 MASTER 0 0 0 0 0 0 0 0 54 0 120 0 END SMILES for NP0139124 (Picfeltarraenin IA)CC(C)C1=CC(=O)[C@](C)(O1)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](OC5OCC(O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C INCHI for NP0139124 (Picfeltarraenin IA)InChI=1S/C41H62O13/c1-18(2)24-14-26(44)41(9,54-24)34-22(42)15-38(6)25-12-10-20-21(40(25,8)27(45)16-39(34,38)7)11-13-28(37(20,4)5)52-36-33(30(47)23(43)17-50-36)53-35-32(49)31(48)29(46)19(3)51-35/h10,14,18-19,21-23,25,28-36,42-43,46-49H,11-13,15-17H2,1-9H3/t19?,21-,22-,23?,25+,28-,29?,30?,31?,32?,33?,34?,35?,36?,38+,39-,40+,41+/m1/s1 3D Structure for NP0139124 (Picfeltarraenin IA) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C41H62O13 | |||||||||||||||
Average Mass | 762.9340 Da | |||||||||||||||
Monoisotopic Mass | 762.41904 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC(C)C1=CC(=O)[C@](C)(O1)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](OC5OCC(O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C | |||||||||||||||
InChI Identifier | InChI=1S/C41H62O13/c1-18(2)24-14-26(44)41(9,54-24)34-22(42)15-38(6)25-12-10-20-21(40(25,8)27(45)16-39(34,38)7)11-13-28(37(20,4)5)52-36-33(30(47)23(43)17-50-36)53-35-32(49)31(48)29(46)19(3)51-35/h10,14,18-19,21-23,25,28-36,42-43,46-49H,11-13,15-17H2,1-9H3/t19?,21-,22-,23?,25+,28-,29?,30?,31?,32?,33?,34?,35?,36?,38+,39-,40+,41+/m1/s1 | |||||||||||||||
InChI Key | WPXIIGGPWPYUSJ-YNOTVBMGSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |