Showing NP-Card for cucurbitacin F (NP0037873)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 20:41:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:10:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0037873 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | cucurbitacin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | cucurbitacin F is found in Begonia nantoensis, Brandegea bigelovii, Crinodendron hookerianum, Cucumis angolensis, Datisca glomerata, Elaeocarpus dolichostylus, Elaeocarpus mastersii, Hemsleya ellipsoidea, Hemsleya gigantha, Momordica charantia , Physocarpus capitatus and Physocarpus opulifolius. cucurbitacin F was first documented in 2008 (maloney, K. N., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0037873 (cucurbitacin F)Mrv1652306202122413D 83 86 0 0 0 0 999 V2000 -5.9463 -0.6036 7.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 -1.4787 6.2297 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3681 -2.9493 6.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 -1.3526 5.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 -1.0195 5.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -0.5809 4.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 -0.1544 4.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -0.3381 5.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 0.4512 2.9508 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0109 1.6642 3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 0.9476 2.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -0.7147 2.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1451 -1.5360 2.5193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6541 -0.8954 3.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -1.7906 1.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3504 -0.6345 0.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1502 0.6014 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6382 -0.9123 -1.2192 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1158 -1.1627 -1.5730 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8949 0.0536 -1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 1.2453 -2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 1.4317 -2.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5366 2.1486 -3.7568 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2915 3.4638 -3.8964 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9904 4.0823 -5.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 3.2375 -3.8186 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4566 4.5085 -3.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 2.5130 -2.5151 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0852 3.4356 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 2.2174 -2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 0.1283 -2.2075 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2400 -0.6307 -3.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 0.6092 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 1.0118 -2.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 0.6939 -0.2224 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2041 -0.5471 0.5049 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0028 -1.7620 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0137 0.4450 7.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9628 -0.9087 7.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 -0.6561 8.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3719 -3.3039 6.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 -3.1135 7.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 -3.5846 5.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1548 -1.6631 5.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -1.0592 6.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -0.5289 3.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 2.1804 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 1.4256 3.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 2.4058 3.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 1.7251 2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -1.4448 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 -2.5004 2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 -0.8890 4.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -2.7582 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -1.8224 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 0.7864 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 0.4602 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 1.5290 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 -1.8891 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -1.8667 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -1.6599 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -0.0802 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 2.1428 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 1.5120 -4.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 2.3557 -3.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 4.1784 -3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 3.3960 -5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 2.6467 -4.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 5.0024 -4.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 2.9139 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 3.7820 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 4.3266 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 3.1316 -2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 1.7899 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.5204 -3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -0.0532 -4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.8934 -4.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -1.5582 -3.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 1.6275 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 0.7683 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -1.8309 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -2.7263 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -1.6622 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 7 8 2 0 0 0 0 16 15 1 0 0 0 0 15 13 1 0 0 0 0 12 36 1 0 0 0 0 31 22 1 0 0 0 0 36 37 1 6 0 0 0 23 24 1 0 0 0 0 31 32 1 6 0 0 0 12 13 1 0 0 0 0 22 63 1 1 0 0 0 31 18 1 0 0 0 0 26 28 1 0 0 0 0 28 21 1 0 0 0 0 13 14 1 0 0 0 0 7 9 1 0 0 0 0 12 9 1 0 0 0 0 22 21 1 0 0 0 0 12 51 1 6 0 0 0 23 22 1 0 0 0 0 9 10 1 0 0 0 0 31 33 1 0 0 0 0 26 27 1 0 0 0 0 18 16 1 0 0 0 0 28 29 1 1 0 0 0 36 35 1 0 0 0 0 28 30 1 0 0 0 0 35 33 1 0 0 0 0 33 34 2 0 0 0 0 9 11 1 6 0 0 0 16 17 1 1 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 5 2 1 0 0 0 0 18 59 1 6 0 0 0 2 1 1 0 0 0 0 21 20 2 0 0 0 0 2 3 1 0 0 0 0 24 26 1 0 0 0 0 2 4 1 6 0 0 0 36 16 1 0 0 0 0 24 25 1 0 0 0 0 6 46 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 1 0 0 0 20 62 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 26 68 1 6 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 13 52 1 1 0 0 0 14 53 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 27 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 11 50 1 0 0 0 0 5 45 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 25 67 1 0 0 0 0 M END 3D MOL for NP0037873 (cucurbitacin F)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -5.9463 -0.6036 7.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 -1.4787 6.2297 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3681 -2.9493 6.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 -1.3526 5.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 -1.0195 5.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -0.5809 4.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 -0.1544 4.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -0.3381 5.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 0.4512 2.9508 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0109 1.6642 3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 0.9476 2.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -0.7147 2.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1451 -1.5360 2.5193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6541 -0.8954 3.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -1.7906 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 -0.6345 0.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1502 0.6014 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6382 -0.9123 -1.2192 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1158 -1.1627 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 0.0536 -1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 1.2453 -2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 1.4317 -2.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5366 2.1486 -3.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 3.4638 -3.8964 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9904 4.0823 -5.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 3.2375 -3.8186 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4566 4.5085 -3.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 2.5130 -2.5151 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0852 3.4356 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 2.2174 -2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 0.1283 -2.2075 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2400 -0.6307 -3.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 0.6092 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 1.0118 -2.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 0.6939 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 -0.5471 0.5049 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0028 -1.7620 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0137 0.4450 7.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9628 -0.9087 7.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 -0.6561 8.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3719 -3.3039 6.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 -3.1135 7.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 -3.5846 5.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1548 -1.6631 5.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -1.0592 6.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -0.5289 3.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 2.1804 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 1.4256 3.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 2.4058 3.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 1.7251 2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -1.4448 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 -2.5004 2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 -0.8890 4.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -2.7582 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -1.8224 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 0.7864 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 0.4602 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 1.5290 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 -1.8891 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -1.8667 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -1.6599 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -0.0802 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 2.1428 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 1.5120 -4.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 2.3557 -3.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 4.1784 -3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 3.3960 -5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 2.6467 -4.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 5.0024 -4.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 2.9139 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 3.7820 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 4.3266 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 3.1316 -2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 1.7899 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.5204 -3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -0.0532 -4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.8934 -4.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -1.5582 -3.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 1.6275 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 0.7683 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -1.8309 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -2.7263 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -1.6622 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 20 19 1 0 19 18 1 0 7 8 2 0 16 15 1 0 15 13 1 0 12 36 1 0 31 22 1 0 36 37 1 6 23 24 1 0 31 32 1 6 12 13 1 0 22 63 1 1 31 18 1 0 26 28 1 0 28 21 1 0 13 14 1 0 7 9 1 0 12 9 1 0 22 21 1 0 12 51 1 6 23 22 1 0 9 10 1 0 31 33 1 0 26 27 1 0 18 16 1 0 28 29 1 1 36 35 1 0 28 30 1 0 35 33 1 0 33 34 2 0 9 11 1 6 16 17 1 1 6 5 2 0 7 6 1 0 5 2 1 0 18 59 1 6 2 1 1 0 21 20 2 0 2 3 1 0 24 26 1 0 2 4 1 6 36 16 1 0 24 25 1 0 6 46 1 0 23 64 1 0 23 65 1 0 24 66 1 1 20 62 1 0 19 60 1 0 19 61 1 0 35 79 1 0 35 80 1 0 17 56 1 0 17 57 1 0 17 58 1 0 26 68 1 6 15 54 1 0 15 55 1 0 37 81 1 0 37 82 1 0 37 83 1 0 32 76 1 0 32 77 1 0 32 78 1 0 13 52 1 1 14 53 1 0 10 47 1 0 10 48 1 0 10 49 1 0 27 69 1 0 29 70 1 0 29 71 1 0 29 72 1 0 30 73 1 0 30 74 1 0 30 75 1 0 11 50 1 0 5 45 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 25 67 1 0 M END 3D SDF for NP0037873 (cucurbitacin F)Mrv1652306202122413D 83 86 0 0 0 0 999 V2000 -5.9463 -0.6036 7.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 -1.4787 6.2297 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3681 -2.9493 6.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 -1.3526 5.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 -1.0195 5.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -0.5809 4.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 -0.1544 4.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -0.3381 5.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 0.4512 2.9508 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0109 1.6642 3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 0.9476 2.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -0.7147 2.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1451 -1.5360 2.5193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6541 -0.8954 3.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -1.7906 1.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3504 -0.6345 0.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1502 0.6014 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6382 -0.9123 -1.2192 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1158 -1.1627 -1.5730 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8949 0.0536 -1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 1.2453 -2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 1.4317 -2.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5366 2.1486 -3.7568 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2915 3.4638 -3.8964 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9904 4.0823 -5.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 3.2375 -3.8186 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4566 4.5085 -3.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 2.5130 -2.5151 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0852 3.4356 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 2.2174 -2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 0.1283 -2.2075 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2400 -0.6307 -3.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 0.6092 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 1.0118 -2.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 0.6939 -0.2224 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2041 -0.5471 0.5049 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0028 -1.7620 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0137 0.4450 7.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9628 -0.9087 7.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 -0.6561 8.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3719 -3.3039 6.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 -3.1135 7.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 -3.5846 5.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1548 -1.6631 5.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -1.0592 6.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -0.5289 3.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 2.1804 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 1.4256 3.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 2.4058 3.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 1.7251 2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -1.4448 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 -2.5004 2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 -0.8890 4.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -2.7582 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -1.8224 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 0.7864 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 0.4602 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 1.5290 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 -1.8891 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -1.8667 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -1.6599 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -0.0802 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 2.1428 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 1.5120 -4.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 2.3557 -3.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 4.1784 -3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 3.3960 -5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 2.6467 -4.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 5.0024 -4.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 2.9139 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 3.7820 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 4.3266 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 3.1316 -2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 1.7899 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.5204 -3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -0.0532 -4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.8934 -4.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -1.5582 -3.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 1.6275 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 0.7683 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -1.8309 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -2.7263 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -1.6622 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 7 8 2 0 0 0 0 16 15 1 0 0 0 0 15 13 1 0 0 0 0 12 36 1 0 0 0 0 31 22 1 0 0 0 0 36 37 1 6 0 0 0 23 24 1 0 0 0 0 31 32 1 6 0 0 0 12 13 1 0 0 0 0 22 63 1 1 0 0 0 31 18 1 0 0 0 0 26 28 1 0 0 0 0 28 21 1 0 0 0 0 13 14 1 0 0 0 0 7 9 1 0 0 0 0 12 9 1 0 0 0 0 22 21 1 0 0 0 0 12 51 1 6 0 0 0 23 22 1 0 0 0 0 9 10 1 0 0 0 0 31 33 1 0 0 0 0 26 27 1 0 0 0 0 18 16 1 0 0 0 0 28 29 1 1 0 0 0 36 35 1 0 0 0 0 28 30 1 0 0 0 0 35 33 1 0 0 0 0 33 34 2 0 0 0 0 9 11 1 6 0 0 0 16 17 1 1 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 5 2 1 0 0 0 0 18 59 1 6 0 0 0 2 1 1 0 0 0 0 21 20 2 0 0 0 0 2 3 1 0 0 0 0 24 26 1 0 0 0 0 2 4 1 6 0 0 0 36 16 1 0 0 0 0 24 25 1 0 0 0 0 6 46 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 1 0 0 0 20 62 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 26 68 1 6 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 13 52 1 1 0 0 0 14 53 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 27 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 11 50 1 0 0 0 0 5 45 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 25 67 1 0 0 0 0 M END > <DATABASE_ID> NP0037873 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C4[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]3(C(=O)C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])[C@@](O[H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23-,24-,27+,28-,29+,30+/m1/s1 > <INCHI_KEY> AOHIGMQGPFTKQX-ZHFWDHFZSA-N > <FORMULA> C30H46O7 > <MOLECULAR_WEIGHT> 518.691 > <EXACT_MASS> 518.324353821 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 57.8845386922313 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,4S,5S,10S,11S,13R,14S,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,5,13-trihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one > <ALOGPS_LOGP> 2.71 > <JCHEM_LOGP> 1.9245941969999998 > <ALOGPS_LOGS> -3.79 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.633321175594034 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.850084558575666 > <JCHEM_PKA_STRONGEST_BASIC> -2.8062198825595894 > <JCHEM_POLAR_SURFACE_AREA> 135.29000000000002 > <JCHEM_REFRACTIVITY> 142.5834 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.50e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,4S,5S,10S,11S,13R,14S,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,5,13-trihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0037873 (cucurbitacin F)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -5.9463 -0.6036 7.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 -1.4787 6.2297 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3681 -2.9493 6.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 -1.3526 5.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 -1.0195 5.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -0.5809 4.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 -0.1544 4.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -0.3381 5.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 0.4512 2.9508 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0109 1.6642 3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 0.9476 2.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -0.7147 2.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1451 -1.5360 2.5193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6541 -0.8954 3.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -1.7906 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 -0.6345 0.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1502 0.6014 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6382 -0.9123 -1.2192 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1158 -1.1627 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 0.0536 -1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 1.2453 -2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 1.4317 -2.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5366 2.1486 -3.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 3.4638 -3.8964 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9904 4.0823 -5.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 3.2375 -3.8186 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4566 4.5085 -3.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 2.5130 -2.5151 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0852 3.4356 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 2.2174 -2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 0.1283 -2.2075 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2400 -0.6307 -3.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 0.6092 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 1.0118 -2.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 0.6939 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 -0.5471 0.5049 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0028 -1.7620 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0137 0.4450 7.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9628 -0.9087 7.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 -0.6561 8.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3719 -3.3039 6.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 -3.1135 7.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 -3.5846 5.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1548 -1.6631 5.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -1.0592 6.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -0.5289 3.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 2.1804 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 1.4256 3.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 2.4058 3.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 1.7251 2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -1.4448 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 -2.5004 2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 -0.8890 4.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -2.7582 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -1.8224 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 0.7864 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 0.4602 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 1.5290 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 -1.8891 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -1.8667 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -1.6599 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -0.0802 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 2.1428 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 1.5120 -4.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 2.3557 -3.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 4.1784 -3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 3.3960 -5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 2.6467 -4.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 5.0024 -4.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 2.9139 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 3.7820 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 4.3266 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 3.1316 -2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 1.7899 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.5204 -3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -0.0532 -4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.8934 -4.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -1.5582 -3.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 1.6275 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 0.7683 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -1.8309 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -2.7263 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -1.6622 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 20 19 1 0 19 18 1 0 7 8 2 0 16 15 1 0 15 13 1 0 12 36 1 0 31 22 1 0 36 37 1 6 23 24 1 0 31 32 1 6 12 13 1 0 22 63 1 1 31 18 1 0 26 28 1 0 28 21 1 0 13 14 1 0 7 9 1 0 12 9 1 0 22 21 1 0 12 51 1 6 23 22 1 0 9 10 1 0 31 33 1 0 26 27 1 0 18 16 1 0 28 29 1 1 36 35 1 0 28 30 1 0 35 33 1 0 33 34 2 0 9 11 1 6 16 17 1 1 6 5 2 0 7 6 1 0 5 2 1 0 18 59 1 6 2 1 1 0 21 20 2 0 2 3 1 0 24 26 1 0 2 4 1 6 36 16 1 0 24 25 1 0 6 46 1 0 23 64 1 0 23 65 1 0 24 66 1 1 20 62 1 0 19 60 1 0 19 61 1 0 35 79 1 0 35 80 1 0 17 56 1 0 17 57 1 0 17 58 1 0 26 68 1 6 15 54 1 0 15 55 1 0 37 81 1 0 37 82 1 0 37 83 1 0 32 76 1 0 32 77 1 0 32 78 1 0 13 52 1 1 14 53 1 0 10 47 1 0 10 48 1 0 10 49 1 0 27 69 1 0 29 70 1 0 29 71 1 0 29 72 1 0 30 73 1 0 30 74 1 0 30 75 1 0 11 50 1 0 5 45 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 25 67 1 0 M END PDB for NP0037873 (cucurbitacin F)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -5.946 -0.604 7.360 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.402 -1.479 6.230 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.368 -2.949 6.649 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.275 -1.353 5.108 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.019 -1.020 5.837 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.654 -0.581 4.621 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.248 -0.154 4.350 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.370 -0.338 5.197 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.918 0.451 2.951 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.011 1.664 3.158 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.113 0.948 2.329 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.394 -0.715 2.064 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.145 -1.536 2.519 0.00 0.00 C+0 HETATM 14 O UNK 0 0.654 -0.895 3.496 0.00 0.00 O+0 HETATM 15 C UNK 0 0.709 -1.791 1.256 0.00 0.00 C+0 HETATM 16 C UNK 0 0.350 -0.635 0.294 0.00 0.00 C+0 HETATM 17 C UNK 0 1.150 0.601 0.783 0.00 0.00 C+0 HETATM 18 C UNK 0 0.638 -0.912 -1.219 0.00 0.00 C+0 HETATM 19 C UNK 0 2.116 -1.163 -1.573 0.00 0.00 C+0 HETATM 20 C UNK 0 2.895 0.054 -1.953 0.00 0.00 C+0 HETATM 21 C UNK 0 2.371 1.245 -2.295 0.00 0.00 C+0 HETATM 22 C UNK 0 0.854 1.432 -2.422 0.00 0.00 C+0 HETATM 23 C UNK 0 0.537 2.149 -3.757 0.00 0.00 C+0 HETATM 24 C UNK 0 1.292 3.464 -3.896 0.00 0.00 C+0 HETATM 25 O UNK 0 0.990 4.082 -5.156 0.00 0.00 O+0 HETATM 26 C UNK 0 2.806 3.237 -3.819 0.00 0.00 C+0 HETATM 27 O UNK 0 3.457 4.508 -3.958 0.00 0.00 O+0 HETATM 28 C UNK 0 3.243 2.513 -2.515 0.00 0.00 C+0 HETATM 29 C UNK 0 3.085 3.436 -1.282 0.00 0.00 C+0 HETATM 30 C UNK 0 4.761 2.217 -2.641 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.017 0.128 -2.208 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.240 -0.631 -3.549 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.415 0.609 -1.718 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.264 1.012 -2.521 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.719 0.694 -0.222 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.204 -0.547 0.505 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.003 -1.762 -0.112 0.00 0.00 C+0 HETATM 38 H UNK 0 -6.014 0.445 7.047 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.963 -0.909 7.635 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.318 -0.656 8.256 0.00 0.00 H+0 HETATM 41 H UNK 0 -6.372 -3.304 6.911 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.711 -3.114 7.511 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.022 -3.585 5.825 0.00 0.00 H+0 HETATM 44 H UNK 0 -7.155 -1.663 5.383 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.271 -1.059 6.629 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.362 -0.529 3.802 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.799 2.180 2.219 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.070 1.426 3.658 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.514 2.406 3.792 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.421 1.725 2.829 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.214 -1.445 2.162 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.451 -2.500 2.942 0.00 0.00 H+0 HETATM 53 H UNK 0 0.161 -0.889 4.345 0.00 0.00 H+0 HETATM 54 H UNK 0 0.446 -2.758 0.815 0.00 0.00 H+0 HETATM 55 H UNK 0 1.780 -1.822 1.488 0.00 0.00 H+0 HETATM 56 H UNK 0 1.042 0.786 1.848 0.00 0.00 H+0 HETATM 57 H UNK 0 2.226 0.460 0.638 0.00 0.00 H+0 HETATM 58 H UNK 0 0.864 1.529 0.293 0.00 0.00 H+0 HETATM 59 H UNK 0 0.175 -1.889 -1.413 0.00 0.00 H+0 HETATM 60 H UNK 0 2.177 -1.867 -2.413 0.00 0.00 H+0 HETATM 61 H UNK 0 2.621 -1.660 -0.738 0.00 0.00 H+0 HETATM 62 H UNK 0 3.971 -0.080 -1.873 0.00 0.00 H+0 HETATM 63 H UNK 0 0.562 2.143 -1.641 0.00 0.00 H+0 HETATM 64 H UNK 0 0.795 1.512 -4.613 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.536 2.356 -3.847 0.00 0.00 H+0 HETATM 66 H UNK 0 0.968 4.178 -3.132 0.00 0.00 H+0 HETATM 67 H UNK 0 1.026 3.396 -5.846 0.00 0.00 H+0 HETATM 68 H UNK 0 3.118 2.647 -4.691 0.00 0.00 H+0 HETATM 69 H UNK 0 2.929 5.002 -4.617 0.00 0.00 H+0 HETATM 70 H UNK 0 3.378 2.914 -0.363 0.00 0.00 H+0 HETATM 71 H UNK 0 2.057 3.782 -1.144 0.00 0.00 H+0 HETATM 72 H UNK 0 3.718 4.327 -1.364 0.00 0.00 H+0 HETATM 73 H UNK 0 5.332 3.132 -2.840 0.00 0.00 H+0 HETATM 74 H UNK 0 5.171 1.790 -1.719 0.00 0.00 H+0 HETATM 75 H UNK 0 4.964 1.520 -3.462 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.828 -0.053 -4.269 0.00 0.00 H+0 HETATM 77 H UNK 0 0.708 -0.893 -4.029 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.802 -1.558 -3.388 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.297 1.628 0.153 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.808 0.768 -0.123 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.938 -1.831 -1.200 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.678 -2.726 0.292 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.072 -1.662 0.119 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 5 1 3 4 CONECT 3 2 41 42 43 CONECT 4 2 44 CONECT 5 6 2 45 CONECT 6 5 7 46 CONECT 7 8 9 6 CONECT 8 7 CONECT 9 7 12 10 11 CONECT 10 9 47 48 49 CONECT 11 9 50 CONECT 12 36 13 9 51 CONECT 13 15 12 14 52 CONECT 14 13 53 CONECT 15 16 13 54 55 CONECT 16 15 18 17 36 CONECT 17 16 56 57 58 CONECT 18 19 31 16 59 CONECT 19 20 18 60 61 CONECT 20 19 21 62 CONECT 21 28 22 20 CONECT 22 31 63 21 23 CONECT 23 24 22 64 65 CONECT 24 23 26 25 66 CONECT 25 24 67 CONECT 26 28 27 24 68 CONECT 27 26 69 CONECT 28 26 21 29 30 CONECT 29 28 70 71 72 CONECT 30 28 73 74 75 CONECT 31 22 32 18 33 CONECT 32 31 76 77 78 CONECT 33 31 35 34 CONECT 34 33 CONECT 35 36 33 79 80 CONECT 36 12 37 35 16 CONECT 37 36 81 82 83 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 3 CONECT 42 3 CONECT 43 3 CONECT 44 4 CONECT 45 5 CONECT 46 6 CONECT 47 10 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 12 CONECT 52 13 CONECT 53 14 CONECT 54 15 CONECT 55 15 CONECT 56 17 CONECT 57 17 CONECT 58 17 CONECT 59 18 CONECT 60 19 CONECT 61 19 CONECT 62 20 CONECT 63 22 CONECT 64 23 CONECT 65 23 CONECT 66 24 CONECT 67 25 CONECT 68 26 CONECT 69 27 CONECT 70 29 CONECT 71 29 CONECT 72 29 CONECT 73 30 CONECT 74 30 CONECT 75 30 CONECT 76 32 CONECT 77 32 CONECT 78 32 CONECT 79 35 CONECT 80 35 CONECT 81 37 CONECT 82 37 CONECT 83 37 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0037873 (cucurbitacin F)[H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C4[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]3(C(=O)C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])[C@@](O[H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0037873 (cucurbitacin F)InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23-,24-,27+,28-,29+,30+/m1/s1 3D Structure for NP0037873 (cucurbitacin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H46O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 518.6910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 518.32435 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,4S,5S,10S,11S,13R,14S,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,5,13-trihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,4S,5S,10S,11S,13R,14S,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,5,13-trihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C4[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]3(C(=O)C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])[C@@](O[H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23-,24-,27+,28-,29+,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AOHIGMQGPFTKQX-ZHFWDHFZSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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