Showing NP-Card for Phenalinolactone A (NP0009664)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:15:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:03:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009664 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Phenalinolactone A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Phenalinolactone A belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Phenalinolactone A is found in Streptomyces. It was first documented in 2011 (PMID: 21179045). Based on a literature review very few articles have been published on Phenalinolactone A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009664 (Phenalinolactone A)Mrv1652307012120333D 104109 0 0 0 0 999 V2000 7.8923 -2.9406 2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3097 -3.0997 1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 -2.6939 1.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0483 -3.7885 0.7132 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9340 -3.2050 -0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5693 -1.8028 0.2814 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6770 -1.2952 -0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -0.9813 -0.0698 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4941 -0.4233 -1.1532 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2047 0.8071 -1.6700 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4307 1.7536 -0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 2.9449 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 3.1834 -2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 3.9089 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 5.1221 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 5.7480 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 4.9132 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 5.2281 3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 3.8037 1.4502 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 -0.1939 -0.6089 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4284 1.1754 -0.9106 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8737 1.2732 -0.5274 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3348 0.3268 0.5443 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6786 0.7274 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 0.3509 0.7325 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5877 1.5644 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3945 2.8043 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 3.3253 1.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5697 3.6490 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 4.8808 1.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5358 2.8382 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0210 1.5859 0.2689 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7584 0.6710 1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 -0.7077 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9662 -0.4818 2.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 -1.9428 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0373 -2.0800 0.1009 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9077 -1.1131 0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9374 -1.1790 -0.9640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5558 -0.9953 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 -2.5747 -0.9820 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3238 -3.3711 -1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 -2.7204 -1.8810 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5647 -1.4655 -2.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2559 -0.9569 -3.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -0.8504 -4.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 -0.2960 -5.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -1.2396 -4.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 -0.9514 0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 -1.5666 0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9676 -0.5839 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3353 -3.5443 3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -1.8814 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9371 -3.2973 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -2.3377 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -4.3913 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6505 -4.4528 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -3.2765 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -3.8485 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -1.8548 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -0.2604 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -1.9080 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 1.2150 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 0.4439 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 5.5281 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 6.7297 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 6.2764 3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 4.5564 4.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 5.1538 4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 3.0053 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -0.1864 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 1.9061 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 1.4830 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 1.1501 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 2.3021 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 1.4663 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 0.9420 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 -0.1976 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1755 -0.1385 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 4.1572 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0127 1.2591 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9143 -0.1801 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0804 0.5778 3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2938 -0.8765 3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9330 -0.9846 2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -2.7785 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6287 -2.0703 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -3.1213 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -1.4705 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 -1.0196 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -1.8347 -3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -0.0918 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 -2.9916 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 -4.2369 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -3.4407 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2688 -2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 -1.7437 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.6025 -6.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 0.0241 -5.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 -1.0647 -6.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 -2.0220 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9523 -1.1100 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9394 0.2069 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 -0.1890 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 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 9 8 1 1 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 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 6 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 3 1 0 0 0 0 44 9 1 0 0 0 0 19 14 1 0 0 0 0 39 20 1 0 0 0 0 38 23 1 0 0 0 0 32 26 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 3 55 1 1 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 6 60 1 1 0 0 0 8 61 1 0 0 0 0 8 62 1 0 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 0 0 0 0 20 71 1 1 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 25 79 1 6 0 0 0 28 80 1 0 0 0 0 32 81 1 6 0 0 0 33 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 89 1 1 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 41 93 1 1 0 0 0 42 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 6 0 0 0 47 98 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0 50101 1 6 0 0 0 51102 1 0 0 0 0 51103 1 0 0 0 0 51104 1 0 0 0 0 M END 3D MOL for NP0009664 (Phenalinolactone A)RDKit 3D 104109 0 0 0 0 0 0 0 0999 V2000 7.8923 -2.9406 2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3097 -3.0997 1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 -2.6939 1.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0483 -3.7885 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 -3.2050 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -1.8028 0.2814 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6770 -1.2952 -0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -0.9813 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 -0.4233 -1.1532 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2047 0.8071 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 1.7536 -0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 2.9449 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 3.1834 -2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 3.9089 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 5.1221 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 5.7480 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 4.9132 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 5.2281 3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 3.8037 1.4502 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 -0.1939 -0.6089 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4284 1.1754 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 1.2732 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 0.3268 0.5443 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6786 0.7274 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 0.3509 0.7325 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5877 1.5644 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3945 2.8043 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 3.3253 1.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5697 3.6490 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 4.8808 1.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5358 2.8382 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0210 1.5859 0.2689 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7584 0.6710 1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 -0.7077 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9662 -0.4818 2.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 -1.9428 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0373 -2.0800 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 -1.1131 0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9374 -1.1790 -0.9640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5558 -0.9953 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 -2.5747 -0.9820 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3238 -3.3711 -1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 -2.7204 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 -1.4655 -2.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2559 -0.9569 -3.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -0.8504 -4.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 -0.2960 -5.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -1.2396 -4.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 -0.9514 0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 -1.5666 0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9676 -0.5839 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3353 -3.5443 3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -1.8814 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9371 -3.2973 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -2.3377 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -4.3913 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6505 -4.4528 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -3.2765 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -3.8485 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -1.8548 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -0.2604 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -1.9080 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 1.2150 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 0.4439 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 5.5281 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 6.7297 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 6.2764 3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 4.5564 4.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 5.1538 4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 3.0053 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -0.1864 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 1.9061 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 1.4830 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 1.1501 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 2.3021 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 1.4663 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 0.9420 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 -0.1976 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1755 -0.1385 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 4.1572 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0127 1.2591 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9143 -0.1801 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0804 0.5778 3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2938 -0.8765 3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9330 -0.9846 2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -2.7785 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6287 -2.0703 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -3.1213 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -1.4705 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 -1.0196 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -1.8347 -3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -0.0918 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 -2.9916 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 -4.2369 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -3.4407 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2688 -2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 -1.7437 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.6025 -6.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 0.0241 -5.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 -1.0647 -6.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 -2.0220 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9523 -1.1100 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9394 0.2069 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 -0.1890 1.4654 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 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 9 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 25 34 1 0 34 35 1 0 34 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 6 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 2 0 6 49 1 0 49 50 1 0 50 51 1 0 50 3 1 0 44 9 1 0 19 14 1 0 39 20 1 0 38 23 1 0 32 26 1 0 1 52 1 0 1 53 1 0 1 54 1 0 3 55 1 1 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 1 8 61 1 0 8 62 1 0 10 63 1 0 10 64 1 0 15 65 1 0 16 66 1 0 18 67 1 0 18 68 1 0 18 69 1 0 19 70 1 0 20 71 1 1 21 72 1 0 21 73 1 0 22 74 1 0 22 75 1 0 24 76 1 0 24 77 1 0 24 78 1 0 25 79 1 6 28 80 1 0 32 81 1 6 33 82 1 0 35 83 1 0 35 84 1 0 35 85 1 0 36 86 1 0 37 87 1 0 37 88 1 0 38 89 1 1 40 90 1 0 40 91 1 0 40 92 1 0 41 93 1 1 42 94 1 0 43 95 1 0 43 96 1 0 44 97 1 6 47 98 1 0 47 99 1 0 47100 1 0 50101 1 6 51102 1 0 51103 1 0 51104 1 0 M END 3D SDF for NP0009664 (Phenalinolactone A)Mrv1652307012120333D 104109 0 0 0 0 999 V2000 7.8923 -2.9406 2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3097 -3.0997 1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 -2.6939 1.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0483 -3.7885 0.7132 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9340 -3.2050 -0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5693 -1.8028 0.2814 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6770 -1.2952 -0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -0.9813 -0.0698 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4941 -0.4233 -1.1532 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2047 0.8071 -1.6700 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4307 1.7536 -0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 2.9449 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 3.1834 -2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 3.9089 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 5.1221 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 5.7480 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 4.9132 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 5.2281 3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 3.8037 1.4502 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 -0.1939 -0.6089 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4284 1.1754 -0.9106 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8737 1.2732 -0.5274 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3348 0.3268 0.5443 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6786 0.7274 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 0.3509 0.7325 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5877 1.5644 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3945 2.8043 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 3.3253 1.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5697 3.6490 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 4.8808 1.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5358 2.8382 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0210 1.5859 0.2689 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7584 0.6710 1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 -0.7077 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9662 -0.4818 2.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 -1.9428 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0373 -2.0800 0.1009 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9077 -1.1131 0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9374 -1.1790 -0.9640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5558 -0.9953 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 -2.5747 -0.9820 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3238 -3.3711 -1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 -2.7204 -1.8810 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5647 -1.4655 -2.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2559 -0.9569 -3.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -0.8504 -4.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 -0.2960 -5.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -1.2396 -4.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 -0.9514 0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 -1.5666 0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9676 -0.5839 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3353 -3.5443 3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -1.8814 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9371 -3.2973 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -2.3377 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -4.3913 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6505 -4.4528 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -3.2765 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -3.8485 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -1.8548 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -0.2604 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -1.9080 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 1.2150 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 0.4439 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 5.5281 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 6.7297 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 6.2764 3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 4.5564 4.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 5.1538 4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 3.0053 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -0.1864 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 1.9061 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 1.4830 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 1.1501 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 2.3021 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 1.4663 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 0.9420 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 -0.1976 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1755 -0.1385 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 4.1572 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0127 1.2591 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9143 -0.1801 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0804 0.5778 3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2938 -0.8765 3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9330 -0.9846 2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -2.7785 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6287 -2.0703 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -3.1213 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -1.4705 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 -1.0196 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -1.8347 -3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -0.0918 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 -2.9916 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 -4.2369 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -3.4407 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2688 -2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 -1.7437 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.6025 -6.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 0.0241 -5.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 -1.0647 -6.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 -2.0220 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9523 -1.1100 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9394 0.2069 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 -0.1890 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 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 9 8 1 1 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 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 6 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 3 1 0 0 0 0 44 9 1 0 0 0 0 19 14 1 0 0 0 0 39 20 1 0 0 0 0 38 23 1 0 0 0 0 32 26 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 3 55 1 1 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 6 60 1 1 0 0 0 8 61 1 0 0 0 0 8 62 1 0 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 0 0 0 0 20 71 1 1 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 25 79 1 6 0 0 0 28 80 1 0 0 0 0 32 81 1 6 0 0 0 33 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 89 1 1 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 41 93 1 1 0 0 0 42 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 6 0 0 0 47 98 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0 50101 1 6 0 0 0 51102 1 0 0 0 0 51103 1 0 0 0 0 51104 1 0 0 0 0 M END > <DATABASE_ID> NP0009664 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([C@@]([H])(O[H])OC1=O)[C@]1([H])C(=C([H])C([H])([H])[C@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@@](C([H])([H])OC(=O)C3=C([H])C([H])=C(N3[H])C([H])([H])[H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]21C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H53NO12/c1-19-8-12-25-36(5,31(19)30-32(42)35(45)51-34(30)44)15-14-26-37(25,6)27(41)16-28(50-22(4)40)38(26,18-48-33(43)23-10-9-20(2)39-23)17-47-29-13-11-24(46-7)21(3)49-29/h8-10,21,24-29,31,34,39,41-42,44H,11-18H2,1-7H3/t21-,24+,25+,26-,27-,28+,29+,31-,34-,36+,37-,38-/m0/s1 > <INCHI_KEY> LULQRLKBANNSOX-AFCHNXSNSA-N > <FORMULA> C38H53NO12 > <MOLECULAR_WEIGHT> 715.837 > <EXACT_MASS> 715.356776151 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 104 > <JCHEM_AVERAGE_POLARIZABILITY> 77.1848990047601 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(1S,2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-[(2S)-2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl]-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate > <ALOGPS_LOGP> 3.49 > <JCHEM_LOGP> 3.134567419999998 > <ALOGPS_LOGS> -4.97 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.99549951971063 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.499100507272047 > <JCHEM_PKA_STRONGEST_BASIC> -2.971344609855029 > <JCHEM_POLAR_SURFACE_AREA> 183.06999999999996 > <JCHEM_REFRACTIVITY> 184.65609999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.75e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1S,2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-[(2S)-2,4-dihydroxy-5-oxo-2H-furan-3-yl]-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009664 (Phenalinolactone A)RDKit 3D 104109 0 0 0 0 0 0 0 0999 V2000 7.8923 -2.9406 2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3097 -3.0997 1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 -2.6939 1.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0483 -3.7885 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 -3.2050 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -1.8028 0.2814 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6770 -1.2952 -0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -0.9813 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 -0.4233 -1.1532 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2047 0.8071 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 1.7536 -0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 2.9449 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 3.1834 -2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 3.9089 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 5.1221 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 5.7480 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 4.9132 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 5.2281 3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 3.8037 1.4502 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 -0.1939 -0.6089 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4284 1.1754 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 1.2732 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 0.3268 0.5443 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6786 0.7274 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 0.3509 0.7325 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5877 1.5644 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3945 2.8043 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 3.3253 1.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5697 3.6490 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 4.8808 1.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5358 2.8382 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0210 1.5859 0.2689 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7584 0.6710 1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 -0.7077 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9662 -0.4818 2.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 -1.9428 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0373 -2.0800 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 -1.1131 0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9374 -1.1790 -0.9640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5558 -0.9953 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 -2.5747 -0.9820 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3238 -3.3711 -1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 -2.7204 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 -1.4655 -2.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2559 -0.9569 -3.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -0.8504 -4.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 -0.2960 -5.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -1.2396 -4.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 -0.9514 0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 -1.5666 0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9676 -0.5839 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3353 -3.5443 3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -1.8814 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9371 -3.2973 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -2.3377 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -4.3913 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6505 -4.4528 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -3.2765 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -3.8485 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -1.8548 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -0.2604 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -1.9080 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 1.2150 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 0.4439 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 5.5281 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 6.7297 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 6.2764 3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 4.5564 4.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 5.1538 4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 3.0053 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -0.1864 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 1.9061 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 1.4830 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 1.1501 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 2.3021 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 1.4663 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 0.9420 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 -0.1976 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1755 -0.1385 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 4.1572 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0127 1.2591 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9143 -0.1801 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0804 0.5778 3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2938 -0.8765 3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9330 -0.9846 2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -2.7785 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6287 -2.0703 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -3.1213 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -1.4705 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 -1.0196 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -1.8347 -3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -0.0918 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 -2.9916 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 -4.2369 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -3.4407 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.2688 -2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 -1.7437 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.6025 -6.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 0.0241 -5.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 -1.0647 -6.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 -2.0220 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9523 -1.1100 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9394 0.2069 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 -0.1890 1.4654 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 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 9 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 25 34 1 0 34 35 1 0 34 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 6 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 2 0 6 49 1 0 49 50 1 0 50 51 1 0 50 3 1 0 44 9 1 0 19 14 1 0 39 20 1 0 38 23 1 0 32 26 1 0 1 52 1 0 1 53 1 0 1 54 1 0 3 55 1 1 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 1 8 61 1 0 8 62 1 0 10 63 1 0 10 64 1 0 15 65 1 0 16 66 1 0 18 67 1 0 18 68 1 0 18 69 1 0 19 70 1 0 20 71 1 1 21 72 1 0 21 73 1 0 22 74 1 0 22 75 1 0 24 76 1 0 24 77 1 0 24 78 1 0 25 79 1 6 28 80 1 0 32 81 1 6 33 82 1 0 35 83 1 0 35 84 1 0 35 85 1 0 36 86 1 0 37 87 1 0 37 88 1 0 38 89 1 1 40 90 1 0 40 91 1 0 40 92 1 0 41 93 1 1 42 94 1 0 43 95 1 0 43 96 1 0 44 97 1 6 47 98 1 0 47 99 1 0 47100 1 0 50101 1 6 51102 1 0 51103 1 0 51104 1 0 M END PDB for NP0009664 (Phenalinolactone A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 7.892 -2.941 2.477 0.00 0.00 C+0 HETATM 2 O UNK 0 7.310 -3.100 1.215 0.00 0.00 O+0 HETATM 3 C UNK 0 5.991 -2.694 1.200 0.00 0.00 C+0 HETATM 4 C UNK 0 5.048 -3.789 0.713 0.00 0.00 C+0 HETATM 5 C UNK 0 3.934 -3.205 -0.127 0.00 0.00 C+0 HETATM 6 C UNK 0 3.569 -1.803 0.281 0.00 0.00 C+0 HETATM 7 O UNK 0 2.677 -1.295 -0.630 0.00 0.00 O+0 HETATM 8 C UNK 0 1.445 -0.981 -0.070 0.00 0.00 C+0 HETATM 9 C UNK 0 0.494 -0.423 -1.153 0.00 0.00 C+0 HETATM 10 C UNK 0 1.205 0.807 -1.670 0.00 0.00 C+0 HETATM 11 O UNK 0 1.431 1.754 -0.673 0.00 0.00 O+0 HETATM 12 C UNK 0 2.061 2.945 -0.907 0.00 0.00 C+0 HETATM 13 O UNK 0 2.449 3.183 -2.073 0.00 0.00 O+0 HETATM 14 C UNK 0 2.272 3.909 0.177 0.00 0.00 C+0 HETATM 15 C UNK 0 2.897 5.122 0.022 0.00 0.00 C+0 HETATM 16 C UNK 0 2.913 5.748 1.246 0.00 0.00 C+0 HETATM 17 C UNK 0 2.299 4.913 2.134 0.00 0.00 C+0 HETATM 18 C UNK 0 2.113 5.228 3.573 0.00 0.00 C+0 HETATM 19 N UNK 0 1.922 3.804 1.450 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.853 -0.194 -0.609 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.428 1.175 -0.911 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.874 1.273 -0.527 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.335 0.327 0.544 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.679 0.727 1.863 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.787 0.351 0.733 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.588 1.564 0.786 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.394 2.804 1.173 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.226 3.325 1.697 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.570 3.649 1.002 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.634 4.881 1.300 0.00 0.00 O+0 HETATM 31 O UNK 0 -7.536 2.838 0.471 0.00 0.00 O+0 HETATM 32 C UNK 0 -7.021 1.586 0.269 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.758 0.671 1.013 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.204 -0.708 1.683 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.966 -0.482 2.938 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.828 -1.943 1.370 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.037 -2.080 0.101 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.908 -1.113 0.198 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.937 -1.179 -0.964 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.556 -0.995 -2.305 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.333 -2.575 -0.982 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.324 -3.371 -1.629 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.145 -2.720 -1.881 0.00 0.00 C+0 HETATM 44 C UNK 0 0.565 -1.466 -2.249 0.00 0.00 C+0 HETATM 45 O UNK 0 0.256 -0.957 -3.529 0.00 0.00 O+0 HETATM 46 C UNK 0 1.120 -0.850 -4.584 0.00 0.00 C+0 HETATM 47 C UNK 0 0.709 -0.296 -5.915 0.00 0.00 C+0 HETATM 48 O UNK 0 2.309 -1.240 -4.412 0.00 0.00 O+0 HETATM 49 O UNK 0 4.654 -0.951 0.353 0.00 0.00 O+0 HETATM 50 C UNK 0 5.868 -1.567 0.168 0.00 0.00 C+0 HETATM 51 C UNK 0 6.968 -0.584 0.454 0.00 0.00 C+0 HETATM 52 H UNK 0 7.335 -3.544 3.221 0.00 0.00 H+0 HETATM 53 H UNK 0 7.908 -1.881 2.798 0.00 0.00 H+0 HETATM 54 H UNK 0 8.937 -3.297 2.453 0.00 0.00 H+0 HETATM 55 H UNK 0 5.707 -2.338 2.190 0.00 0.00 H+0 HETATM 56 H UNK 0 4.681 -4.391 1.557 0.00 0.00 H+0 HETATM 57 H UNK 0 5.651 -4.453 0.060 0.00 0.00 H+0 HETATM 58 H UNK 0 4.191 -3.276 -1.193 0.00 0.00 H+0 HETATM 59 H UNK 0 3.041 -3.849 0.031 0.00 0.00 H+0 HETATM 60 H UNK 0 3.096 -1.855 1.304 0.00 0.00 H+0 HETATM 61 H UNK 0 1.593 -0.260 0.742 0.00 0.00 H+0 HETATM 62 H UNK 0 1.025 -1.908 0.375 0.00 0.00 H+0 HETATM 63 H UNK 0 0.734 1.215 -2.583 0.00 0.00 H+0 HETATM 64 H UNK 0 2.221 0.444 -2.001 0.00 0.00 H+0 HETATM 65 H UNK 0 3.308 5.528 -0.894 0.00 0.00 H+0 HETATM 66 H UNK 0 3.348 6.730 1.423 0.00 0.00 H+0 HETATM 67 H UNK 0 1.753 6.276 3.698 0.00 0.00 H+0 HETATM 68 H UNK 0 1.380 4.556 4.060 0.00 0.00 H+0 HETATM 69 H UNK 0 3.097 5.154 4.109 0.00 0.00 H+0 HETATM 70 H UNK 0 1.430 3.005 1.899 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.718 -0.186 0.509 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.844 1.906 -0.309 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.326 1.483 -1.964 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.587 1.150 -1.393 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.045 2.302 -0.200 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.894 1.466 1.770 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.447 0.942 2.651 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.190 -0.198 2.307 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.176 -0.139 -0.272 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.844 4.157 1.222 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.013 1.259 -0.802 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.914 -0.180 0.560 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.080 0.578 3.141 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.294 -0.877 3.765 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.933 -0.985 2.992 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.092 -2.779 2.015 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.629 -2.070 -0.803 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.601 -3.121 0.199 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.292 -1.470 1.055 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.662 -1.020 -2.333 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.295 -1.835 -3.027 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.246 -0.092 -2.864 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.196 -2.992 0.019 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.874 -4.237 -1.841 0.00 0.00 H+0 HETATM 95 H UNK 0 0.545 -3.441 -1.343 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.356 -3.269 -2.840 0.00 0.00 H+0 HETATM 97 H UNK 0 1.662 -1.744 -2.333 0.00 0.00 H+0 HETATM 98 H UNK 0 1.313 0.603 -6.131 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.353 0.024 -5.816 0.00 0.00 H+0 HETATM 100 H UNK 0 0.766 -1.065 -6.709 0.00 0.00 H+0 HETATM 101 H UNK 0 5.995 -2.022 -0.831 0.00 0.00 H+0 HETATM 102 H UNK 0 7.952 -1.110 0.430 0.00 0.00 H+0 HETATM 103 H UNK 0 6.939 0.207 -0.342 0.00 0.00 H+0 HETATM 104 H UNK 0 6.836 -0.189 1.465 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 CONECT 3 2 4 50 55 CONECT 4 3 5 56 57 CONECT 5 4 6 58 59 CONECT 6 5 7 49 60 CONECT 7 6 8 CONECT 8 7 9 61 62 CONECT 9 8 10 20 44 CONECT 10 9 11 63 64 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 19 CONECT 15 14 16 65 CONECT 16 15 17 66 CONECT 17 16 18 19 CONECT 18 17 67 68 69 CONECT 19 17 14 70 CONECT 20 9 21 39 71 CONECT 21 20 22 72 73 CONECT 22 21 23 74 75 CONECT 23 22 24 25 38 CONECT 24 23 76 77 78 CONECT 25 23 26 34 79 CONECT 26 25 27 32 CONECT 27 26 28 29 CONECT 28 27 80 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 26 81 CONECT 33 32 82 CONECT 34 25 35 36 CONECT 35 34 83 84 85 CONECT 36 34 37 86 CONECT 37 36 38 87 88 CONECT 38 37 39 23 89 CONECT 39 38 40 41 20 CONECT 40 39 90 91 92 CONECT 41 39 42 43 93 CONECT 42 41 94 CONECT 43 41 44 95 96 CONECT 44 43 45 9 97 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 98 99 100 CONECT 48 46 CONECT 49 6 50 CONECT 50 49 51 3 101 CONECT 51 50 102 103 104 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 3 CONECT 56 4 CONECT 57 4 CONECT 58 5 CONECT 59 5 CONECT 60 6 CONECT 61 8 CONECT 62 8 CONECT 63 10 CONECT 64 10 CONECT 65 15 CONECT 66 16 CONECT 67 18 CONECT 68 18 CONECT 69 18 CONECT 70 19 CONECT 71 20 CONECT 72 21 CONECT 73 21 CONECT 74 22 CONECT 75 22 CONECT 76 24 CONECT 77 24 CONECT 78 24 CONECT 79 25 CONECT 80 28 CONECT 81 32 CONECT 82 33 CONECT 83 35 CONECT 84 35 CONECT 85 35 CONECT 86 36 CONECT 87 37 CONECT 88 37 CONECT 89 38 CONECT 90 40 CONECT 91 40 CONECT 92 40 CONECT 93 41 CONECT 94 42 CONECT 95 43 CONECT 96 43 CONECT 97 44 CONECT 98 47 CONECT 99 47 CONECT 100 47 CONECT 101 50 CONECT 102 51 CONECT 103 51 CONECT 104 51 MASTER 0 0 0 0 0 0 0 0 104 0 218 0 END SMILES for NP0009664 (Phenalinolactone A)[H]OC1=C([C@@]([H])(O[H])OC1=O)[C@]1([H])C(=C([H])C([H])([H])[C@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@@](C([H])([H])OC(=O)C3=C([H])C([H])=C(N3[H])C([H])([H])[H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]21C([H])([H])[H])C([H])([H])[H] INCHI for NP0009664 (Phenalinolactone A)InChI=1S/C38H53NO12/c1-19-8-12-25-36(5,31(19)30-32(42)35(45)51-34(30)44)15-14-26-37(25,6)27(41)16-28(50-22(4)40)38(26,18-48-33(43)23-10-9-20(2)39-23)17-47-29-13-11-24(46-7)21(3)49-29/h8-10,21,24-29,31,34,39,41-42,44H,11-18H2,1-7H3/t21-,24+,25+,26-,27-,28+,29+,31-,34-,36+,37-,38-/m0/s1 3D Structure for NP0009664 (Phenalinolactone A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H53NO12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 715.8370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 715.35678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(1S,2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-[(2S)-2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl]-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(1S,2R,4S,4aS,4bR,8R,8aR,10aS)-2-(acetyloxy)-8-[(2S)-2,4-dihydroxy-5-oxo-2H-furan-3-yl]-4-hydroxy-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H]1CC[C@H](OCC2(COC(=O)C3=CC=C(C)N3)[C@@H](C[C@H](O)[C@]3(C)[C@@H]2CC[C@]2(C)[C@H]3CC=C(C)[C@H]2C2=C(O)C(=O)OC2O)OC(C)=O)O[C@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H53NO12/c1-19-8-12-25-36(5,31(19)30-32(42)35(45)51-34(30)44)15-14-26-37(25,6)27(41)16-28(50-22(4)40)38(26,18-48-33(43)23-10-9-20(2)39-23)17-47-29-13-11-24(46-7)21(3)49-29/h8-10,21,24-29,31,34,39,41-42,44H,11-18H2,1-7H3/t21-,24+,25+,26-,27-,28+,29+,31-,34?,36+,37-,38?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LULQRLKBANNSOX-AFCHNXSNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Diterpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA016342 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441398 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139291952 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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