Showing NP-Card for Intrapetacin A (NP0025588)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:40:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025588 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Intrapetacin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Intrapetacin A is found in Licania intrapetiolaris. It was first documented in 2001 (Oberlies, N. H., et al.). Based on a literature review very few articles have been published on Intrapetacin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025588 (Intrapetacin A)Mrv1652306192119403D 76 79 0 0 0 0 999 V2000 5.7535 -3.5455 -2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 -4.6405 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 -4.6846 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 -5.8871 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -3.3657 -0.5434 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3316 -3.4398 0.4779 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7664 -2.0642 0.9832 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9769 -1.2543 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -1.2557 -0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8550 0.2527 0.1772 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2989 1.0963 -0.9821 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2874 2.3015 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 3.2998 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 3.2573 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 4.4889 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 5.6141 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 6.7565 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 6.7690 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 7.8602 1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 5.6628 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 4.5199 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 0.3924 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -0.9043 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 -1.7212 -2.4257 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9225 -1.2776 -3.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -1.9686 -4.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -3.0743 -2.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -3.0849 -1.5502 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7478 -3.0310 -2.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -4.2086 -3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -3.9808 -4.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 -5.2998 -2.8136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -1.8404 -0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2609 -2.0595 0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5014 -2.6932 0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -2.8989 1.7078 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7541 -2.2782 2.1688 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2962 -3.0928 3.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 -2.5408 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5763 -3.6384 -3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 -5.6010 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -6.0106 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 -6.8087 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -2.8691 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 -2.7370 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -4.0448 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 -4.0016 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -0.4227 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -0.8373 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 -1.8793 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 -1.2534 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 0.7012 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 0.3700 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0997 1.3386 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 5.6041 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 7.6163 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 8.5549 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 5.6901 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 3.6653 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.9630 -2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 -1.6353 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -3.0356 -4.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -1.8232 -4.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 -1.5587 -5.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -4.0133 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 -4.9151 -4.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -3.6435 -5.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -3.2369 -3.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 -1.0865 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 -2.7580 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 -3.9258 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -2.9965 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 -1.2885 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -2.6899 3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -4.1461 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -3.0643 4.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 37 7 1 0 0 0 0 37 38 1 0 0 0 0 33 23 1 6 0 0 0 6 5 1 0 0 0 0 9 33 1 0 0 0 0 5 3 1 0 0 0 0 11 22 1 0 0 0 0 3 2 1 0 0 0 0 2 1 2 3 0 0 0 23 24 1 0 0 0 0 3 4 2 3 0 0 0 11 10 1 0 0 0 0 25 26 1 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 22 23 2 0 0 0 0 12 13 1 0 0 0 0 24 27 1 0 0 0 0 13 15 1 0 0 0 0 9 10 1 0 0 0 0 13 14 2 0 0 0 0 33 28 1 0 0 0 0 15 16 2 0 0 0 0 28 27 1 0 0 0 0 16 17 1 0 0 0 0 9 7 1 0 0 0 0 17 18 2 0 0 0 0 9 51 1 6 0 0 0 18 20 1 0 0 0 0 33 34 1 0 0 0 0 20 21 2 0 0 0 0 21 15 1 0 0 0 0 28 29 1 0 0 0 0 18 19 1 0 0 0 0 34 36 1 0 0 0 0 29 30 1 0 0 0 0 34 35 1 0 0 0 0 30 32 2 0 0 0 0 36 37 1 0 0 0 0 30 31 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 11 54 1 6 0 0 0 22 60 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 34 69 1 1 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 1 0 0 0 24 61 1 1 0 0 0 28 65 1 1 0 0 0 35 70 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 2 41 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 19 57 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 M END 3D MOL for NP0025588 (Intrapetacin A)RDKit 3D 76 79 0 0 0 0 0 0 0 0999 V2000 5.7535 -3.5455 -2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 -4.6405 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 -4.6846 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 -5.8871 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -3.3657 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -3.4398 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 -2.0642 0.9832 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9769 -1.2543 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -1.2557 -0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8550 0.2527 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 1.0963 -0.9821 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2874 2.3015 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 3.2998 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 3.2573 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 4.4889 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 5.6141 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 6.7565 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 6.7690 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 7.8602 1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 5.6628 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 4.5199 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 0.3924 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -0.9043 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 -1.7212 -2.4257 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9225 -1.2776 -3.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -1.9686 -4.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -3.0743 -2.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -3.0849 -1.5502 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7478 -3.0310 -2.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -4.2086 -3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -3.9808 -4.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 -5.2998 -2.8136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -1.8404 -0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2609 -2.0595 0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5014 -2.6932 0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -2.8989 1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 -2.2782 2.1688 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2962 -3.0928 3.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 -2.5408 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5763 -3.6384 -3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 -5.6010 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -6.0106 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 -6.8087 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -2.8691 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 -2.7370 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -4.0448 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 -4.0016 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -0.4227 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -0.8373 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 -1.8793 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 -1.2534 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 0.7012 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 0.3700 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0997 1.3386 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 5.6041 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 7.6163 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 8.5549 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 5.6901 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 3.6653 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.9630 -2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 -1.6353 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -3.0356 -4.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -1.8232 -4.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 -1.5587 -5.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -4.0133 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 -4.9151 -4.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -3.6435 -5.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -3.2369 -3.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 -1.0865 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 -2.7580 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 -3.9258 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -2.9965 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 -1.2885 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -2.6899 3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -4.1461 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -3.0643 4.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 37 7 1 0 37 38 1 0 33 23 1 6 6 5 1 0 9 33 1 0 5 3 1 0 11 22 1 0 3 2 1 0 2 1 2 3 23 24 1 0 3 4 2 3 11 10 1 0 25 26 1 0 24 25 1 0 11 12 1 0 22 23 2 0 12 13 1 0 24 27 1 0 13 15 1 0 9 10 1 0 13 14 2 0 33 28 1 0 15 16 2 0 28 27 1 0 16 17 1 0 9 7 1 0 17 18 2 0 9 51 1 6 18 20 1 0 33 34 1 0 20 21 2 0 21 15 1 0 28 29 1 0 18 19 1 0 34 36 1 0 29 30 1 0 34 35 1 0 30 32 2 0 36 37 1 0 30 31 1 0 7 6 1 6 7 8 1 0 11 54 1 6 22 60 1 0 10 52 1 0 10 53 1 0 34 69 1 1 36 71 1 0 36 72 1 0 37 73 1 1 24 61 1 1 28 65 1 1 35 70 1 0 6 46 1 0 6 47 1 0 38 74 1 0 38 75 1 0 38 76 1 0 5 44 1 0 5 45 1 0 2 41 1 0 1 39 1 0 1 40 1 0 4 42 1 0 4 43 1 0 26 62 1 0 26 63 1 0 26 64 1 0 16 55 1 0 17 56 1 0 20 58 1 0 21 59 1 0 19 57 1 0 31 66 1 0 31 67 1 0 31 68 1 0 8 48 1 0 8 49 1 0 8 50 1 0 M END 3D SDF for NP0025588 (Intrapetacin A)Mrv1652306192119403D 76 79 0 0 0 0 999 V2000 5.7535 -3.5455 -2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 -4.6405 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 -4.6846 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 -5.8871 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -3.3657 -0.5434 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3316 -3.4398 0.4779 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7664 -2.0642 0.9832 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9769 -1.2543 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -1.2557 -0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8550 0.2527 0.1772 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2989 1.0963 -0.9821 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2874 2.3015 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 3.2998 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 3.2573 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 4.4889 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 5.6141 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 6.7565 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 6.7690 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 7.8602 1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 5.6628 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 4.5199 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 0.3924 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -0.9043 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 -1.7212 -2.4257 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9225 -1.2776 -3.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -1.9686 -4.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -3.0743 -2.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -3.0849 -1.5502 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7478 -3.0310 -2.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -4.2086 -3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -3.9808 -4.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 -5.2998 -2.8136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -1.8404 -0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2609 -2.0595 0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5014 -2.6932 0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -2.8989 1.7078 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7541 -2.2782 2.1688 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2962 -3.0928 3.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 -2.5408 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5763 -3.6384 -3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 -5.6010 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -6.0106 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 -6.8087 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -2.8691 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 -2.7370 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -4.0448 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 -4.0016 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -0.4227 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -0.8373 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 -1.8793 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 -1.2534 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 0.7012 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 0.3700 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0997 1.3386 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 5.6041 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 7.6163 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 8.5549 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 5.6901 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 3.6653 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.9630 -2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 -1.6353 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -3.0356 -4.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -1.8232 -4.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 -1.5587 -5.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -4.0133 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 -4.9151 -4.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -3.6435 -5.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -3.2369 -3.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 -1.0865 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 -2.7580 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 -3.9258 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -2.9965 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 -1.2885 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -2.6899 3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -4.1461 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -3.0643 4.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 37 7 1 0 0 0 0 37 38 1 0 0 0 0 33 23 1 6 0 0 0 6 5 1 0 0 0 0 9 33 1 0 0 0 0 5 3 1 0 0 0 0 11 22 1 0 0 0 0 3 2 1 0 0 0 0 2 1 2 3 0 0 0 23 24 1 0 0 0 0 3 4 2 3 0 0 0 11 10 1 0 0 0 0 25 26 1 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 22 23 2 0 0 0 0 12 13 1 0 0 0 0 24 27 1 0 0 0 0 13 15 1 0 0 0 0 9 10 1 0 0 0 0 13 14 2 0 0 0 0 33 28 1 0 0 0 0 15 16 2 0 0 0 0 28 27 1 0 0 0 0 16 17 1 0 0 0 0 9 7 1 0 0 0 0 17 18 2 0 0 0 0 9 51 1 6 0 0 0 18 20 1 0 0 0 0 33 34 1 0 0 0 0 20 21 2 0 0 0 0 21 15 1 0 0 0 0 28 29 1 0 0 0 0 18 19 1 0 0 0 0 34 36 1 0 0 0 0 29 30 1 0 0 0 0 34 35 1 0 0 0 0 30 32 2 0 0 0 0 36 37 1 0 0 0 0 30 31 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 11 54 1 6 0 0 0 22 60 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 34 69 1 1 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 1 0 0 0 24 61 1 1 0 0 0 28 65 1 1 0 0 0 35 70 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 2 41 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 19 57 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 M END > <DATABASE_ID> NP0025588 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])C([H])=C2[C@@]([H])(OC([H])([H])[H])O[C@@]([H])(OC(=O)C([H])([H])[H])[C@]22[C@@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H])[C@]2([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H38O8/c1-7-17(2)12-13-29(5)18(3)14-25(33)30-23(27(35-6)38-28(30)36-19(4)31)15-22(16-24(29)30)37-26(34)20-8-10-21(32)11-9-20/h7-11,15,18,22,24-25,27-28,32-33H,1-2,12-14,16H2,3-6H3/t18-,22-,24+,25+,27+,28-,29-,30-/m1/s1 > <INCHI_KEY> NXJIENULLHZFNA-NTICDAHTSA-N > <FORMULA> C30H38O8 > <MOLECULAR_WEIGHT> 526.626 > <EXACT_MASS> 526.256668184 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 57.319331831257685 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3S,5S,6aS,7R,8R,10S,10aS)-1-(acetyloxy)-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 4-hydroxybenzoate > <ALOGPS_LOGP> 3.99 > <JCHEM_LOGP> 4.822171299333332 > <ALOGPS_LOGS> -4.90 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.456790190102144 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.493087808854533 > <JCHEM_PKA_STRONGEST_BASIC> -3.03640017736899 > <JCHEM_POLAR_SURFACE_AREA> 111.52000000000002 > <JCHEM_REFRACTIVITY> 141.15890000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.69e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3S,5S,6aS,7R,8R,10S,10aS)-1-(acetyloxy)-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 4-hydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025588 (Intrapetacin A)RDKit 3D 76 79 0 0 0 0 0 0 0 0999 V2000 5.7535 -3.5455 -2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 -4.6405 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 -4.6846 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 -5.8871 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -3.3657 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -3.4398 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 -2.0642 0.9832 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9769 -1.2543 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -1.2557 -0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8550 0.2527 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 1.0963 -0.9821 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2874 2.3015 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 3.2998 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 3.2573 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 4.4889 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 5.6141 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 6.7565 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 6.7690 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 7.8602 1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 5.6628 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 4.5199 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 0.3924 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -0.9043 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 -1.7212 -2.4257 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9225 -1.2776 -3.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -1.9686 -4.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -3.0743 -2.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -3.0849 -1.5502 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7478 -3.0310 -2.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -4.2086 -3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -3.9808 -4.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 -5.2998 -2.8136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -1.8404 -0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2609 -2.0595 0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5014 -2.6932 0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -2.8989 1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 -2.2782 2.1688 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2962 -3.0928 3.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 -2.5408 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5763 -3.6384 -3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 -5.6010 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -6.0106 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 -6.8087 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -2.8691 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 -2.7370 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -4.0448 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 -4.0016 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -0.4227 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -0.8373 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 -1.8793 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 -1.2534 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 0.7012 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 0.3700 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0997 1.3386 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 5.6041 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 7.6163 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 8.5549 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 5.6901 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 3.6653 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.9630 -2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 -1.6353 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -3.0356 -4.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -1.8232 -4.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 -1.5587 -5.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -4.0133 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 -4.9151 -4.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -3.6435 -5.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -3.2369 -3.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 -1.0865 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 -2.7580 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 -3.9258 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -2.9965 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 -1.2885 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -2.6899 3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -4.1461 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -3.0643 4.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 37 7 1 0 37 38 1 0 33 23 1 6 6 5 1 0 9 33 1 0 5 3 1 0 11 22 1 0 3 2 1 0 2 1 2 3 23 24 1 0 3 4 2 3 11 10 1 0 25 26 1 0 24 25 1 0 11 12 1 0 22 23 2 0 12 13 1 0 24 27 1 0 13 15 1 0 9 10 1 0 13 14 2 0 33 28 1 0 15 16 2 0 28 27 1 0 16 17 1 0 9 7 1 0 17 18 2 0 9 51 1 6 18 20 1 0 33 34 1 0 20 21 2 0 21 15 1 0 28 29 1 0 18 19 1 0 34 36 1 0 29 30 1 0 34 35 1 0 30 32 2 0 36 37 1 0 30 31 1 0 7 6 1 6 7 8 1 0 11 54 1 6 22 60 1 0 10 52 1 0 10 53 1 0 34 69 1 1 36 71 1 0 36 72 1 0 37 73 1 1 24 61 1 1 28 65 1 1 35 70 1 0 6 46 1 0 6 47 1 0 38 74 1 0 38 75 1 0 38 76 1 0 5 44 1 0 5 45 1 0 2 41 1 0 1 39 1 0 1 40 1 0 4 42 1 0 4 43 1 0 26 62 1 0 26 63 1 0 26 64 1 0 16 55 1 0 17 56 1 0 20 58 1 0 21 59 1 0 19 57 1 0 31 66 1 0 31 67 1 0 31 68 1 0 8 48 1 0 8 49 1 0 8 50 1 0 M END PDB for NP0025588 (Intrapetacin A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 5.753 -3.546 -2.490 0.00 0.00 C+0 HETATM 2 C UNK 0 5.123 -4.641 -2.046 0.00 0.00 C+0 HETATM 3 C UNK 0 4.006 -4.685 -1.105 0.00 0.00 C+0 HETATM 4 C UNK 0 3.494 -5.887 -0.788 0.00 0.00 C+0 HETATM 5 C UNK 0 3.490 -3.366 -0.543 0.00 0.00 C+0 HETATM 6 C UNK 0 2.332 -3.440 0.478 0.00 0.00 C+0 HETATM 7 C UNK 0 1.766 -2.064 0.983 0.00 0.00 C+0 HETATM 8 C UNK 0 2.977 -1.254 1.528 0.00 0.00 C+0 HETATM 9 C UNK 0 1.038 -1.256 -0.184 0.00 0.00 C+0 HETATM 10 C UNK 0 0.855 0.253 0.177 0.00 0.00 C+0 HETATM 11 C UNK 0 0.299 1.096 -0.982 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.287 2.301 -0.465 0.00 0.00 O+0 HETATM 13 C UNK 0 0.579 3.300 -0.171 0.00 0.00 C+0 HETATM 14 O UNK 0 1.793 3.257 -0.294 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.151 4.489 0.347 0.00 0.00 C+0 HETATM 16 C UNK 0 0.598 5.614 0.722 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.038 6.757 1.216 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.424 6.769 1.332 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.087 7.860 1.808 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.181 5.663 0.963 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.548 4.520 0.470 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.773 0.392 -1.748 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.075 -0.904 -1.577 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.006 -1.721 -2.426 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.923 -1.278 -3.776 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.843 -1.969 -4.607 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.576 -3.074 -2.297 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.349 -3.085 -1.550 0.00 0.00 C+0 HETATM 29 O UNK 0 0.748 -3.031 -2.473 0.00 0.00 O+0 HETATM 30 C UNK 0 1.035 -4.209 -3.086 0.00 0.00 C+0 HETATM 31 C UNK 0 2.017 -3.981 -4.195 0.00 0.00 C+0 HETATM 32 O UNK 0 0.554 -5.300 -2.814 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.363 -1.840 -0.620 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.261 -2.059 0.637 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.501 -2.693 0.326 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.568 -2.899 1.708 0.00 0.00 C+0 HETATM 37 C UNK 0 0.754 -2.278 2.169 0.00 0.00 C+0 HETATM 38 C UNK 0 1.296 -3.093 3.354 0.00 0.00 C+0 HETATM 39 H UNK 0 5.488 -2.541 -2.182 0.00 0.00 H+0 HETATM 40 H UNK 0 6.576 -3.638 -3.193 0.00 0.00 H+0 HETATM 41 H UNK 0 5.475 -5.601 -2.424 0.00 0.00 H+0 HETATM 42 H UNK 0 2.662 -6.011 -0.105 0.00 0.00 H+0 HETATM 43 H UNK 0 3.883 -6.809 -1.213 0.00 0.00 H+0 HETATM 44 H UNK 0 4.339 -2.869 -0.058 0.00 0.00 H+0 HETATM 45 H UNK 0 3.187 -2.737 -1.386 0.00 0.00 H+0 HETATM 46 H UNK 0 1.521 -4.045 0.073 0.00 0.00 H+0 HETATM 47 H UNK 0 2.718 -4.002 1.337 0.00 0.00 H+0 HETATM 48 H UNK 0 2.659 -0.423 2.166 0.00 0.00 H+0 HETATM 49 H UNK 0 3.579 -0.837 0.713 0.00 0.00 H+0 HETATM 50 H UNK 0 3.641 -1.879 2.135 0.00 0.00 H+0 HETATM 51 H UNK 0 1.705 -1.253 -1.055 0.00 0.00 H+0 HETATM 52 H UNK 0 1.814 0.701 0.456 0.00 0.00 H+0 HETATM 53 H UNK 0 0.215 0.370 1.060 0.00 0.00 H+0 HETATM 54 H UNK 0 1.100 1.339 -1.693 0.00 0.00 H+0 HETATM 55 H UNK 0 1.683 5.604 0.631 0.00 0.00 H+0 HETATM 56 H UNK 0 0.561 7.616 1.501 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.440 8.555 2.015 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.264 5.690 1.059 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.156 3.665 0.185 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.278 0.963 -2.524 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.035 -1.635 -2.059 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.606 -3.036 -4.651 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.869 -1.823 -4.254 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.765 -1.559 -5.618 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.319 -4.013 -0.972 0.00 0.00 H+0 HETATM 66 H UNK 0 2.543 -4.915 -4.410 0.00 0.00 H+0 HETATM 67 H UNK 0 1.486 -3.644 -5.089 0.00 0.00 H+0 HETATM 68 H UNK 0 2.761 -3.237 -3.899 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.524 -1.087 1.071 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.023 -2.758 1.145 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.420 -3.926 1.353 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.246 -2.997 2.567 0.00 0.00 H+0 HETATM 73 H UNK 0 0.513 -1.289 2.581 0.00 0.00 H+0 HETATM 74 H UNK 0 2.240 -2.690 3.729 0.00 0.00 H+0 HETATM 75 H UNK 0 1.443 -4.146 3.096 0.00 0.00 H+0 HETATM 76 H UNK 0 0.584 -3.064 4.187 0.00 0.00 H+0 CONECT 1 2 39 40 CONECT 2 3 1 41 CONECT 3 5 2 4 CONECT 4 3 42 43 CONECT 5 6 3 44 45 CONECT 6 5 7 46 47 CONECT 7 37 9 6 8 CONECT 8 7 48 49 50 CONECT 9 33 10 7 51 CONECT 10 11 9 52 53 CONECT 11 22 10 12 54 CONECT 12 11 13 CONECT 13 12 15 14 CONECT 14 13 CONECT 15 13 16 21 CONECT 16 15 17 55 CONECT 17 16 18 56 CONECT 18 17 20 19 CONECT 19 18 57 CONECT 20 18 21 58 CONECT 21 20 15 59 CONECT 22 11 23 60 CONECT 23 33 24 22 CONECT 24 23 25 27 61 CONECT 25 26 24 CONECT 26 25 62 63 64 CONECT 27 24 28 CONECT 28 33 27 29 65 CONECT 29 28 30 CONECT 30 29 32 31 CONECT 31 30 66 67 68 CONECT 32 30 CONECT 33 23 9 28 34 CONECT 34 33 36 35 69 CONECT 35 34 70 CONECT 36 34 37 71 72 CONECT 37 7 38 36 73 CONECT 38 37 74 75 76 CONECT 39 1 CONECT 40 1 CONECT 41 2 CONECT 42 4 CONECT 43 4 CONECT 44 5 CONECT 45 5 CONECT 46 6 CONECT 47 6 CONECT 48 8 CONECT 49 8 CONECT 50 8 CONECT 51 9 CONECT 52 10 CONECT 53 10 CONECT 54 11 CONECT 55 16 CONECT 56 17 CONECT 57 19 CONECT 58 20 CONECT 59 21 CONECT 60 22 CONECT 61 24 CONECT 62 26 CONECT 63 26 CONECT 64 26 CONECT 65 28 CONECT 66 31 CONECT 67 31 CONECT 68 31 CONECT 69 34 CONECT 70 35 CONECT 71 36 CONECT 72 36 CONECT 73 37 CONECT 74 38 CONECT 75 38 CONECT 76 38 MASTER 0 0 0 0 0 0 0 0 76 0 158 0 END SMILES for NP0025588 (Intrapetacin A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])C([H])=C2[C@@]([H])(OC([H])([H])[H])O[C@@]([H])(OC(=O)C([H])([H])[H])[C@]22[C@@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H])[C@]2([H])C1([H])[H] INCHI for NP0025588 (Intrapetacin A)InChI=1S/C30H38O8/c1-7-17(2)12-13-29(5)18(3)14-25(33)30-23(27(35-6)38-28(30)36-19(4)31)15-22(16-24(29)30)37-26(34)20-8-10-21(32)11-9-20/h7-11,15,18,22,24-25,27-28,32-33H,1-2,12-14,16H2,3-6H3/t18-,22-,24+,25+,27+,28-,29-,30-/m1/s1 3D Structure for NP0025588 (Intrapetacin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H38O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 526.6260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 526.25667 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3S,5S,6aS,7R,8R,10S,10aS)-1-(acetyloxy)-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 4-hydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3S,5S,6aS,7R,8R,10S,10aS)-1-(acetyloxy)-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 4-hydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])C([H])=C2[C@@]([H])(OC([H])([H])[H])O[C@@]([H])(OC(=O)C([H])([H])[H])[C@]22[C@@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H])[C@]2([H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H38O8/c1-7-17(2)12-13-29(5)18(3)14-25(33)30-23(27(35-6)38-28(30)36-19(4)31)15-22(16-24(29)30)37-26(34)20-8-10-21(32)11-9-20/h7-11,15,18,22,24-25,27-28,32-33H,1-2,12-14,16H2,3-6H3/t18-,22-,24+,25+,27+,28-,29-,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NXJIENULLHZFNA-NTICDAHTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Diterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Colensane and clerodane diterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 24716726 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 44584771 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|