Showing NP-Card for Nafuredin (NP0025553)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:38:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025553 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Nafuredin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Nafuredin is found in Aspergillus niger FT-0554. It was first documented in 2001 (Ui, H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025553 (Nafuredin)Mrv1652306192119383D 58 59 0 0 0 0 999 V2000 2.8357 -1.1249 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -2.4394 0.4150 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6140 -3.3721 1.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5563 -4.7270 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 -2.7744 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -2.4821 2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 -1.8884 2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 -1.4980 3.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 -1.6665 4.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 -0.8295 3.3240 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3300 -0.3004 1.9583 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7574 0.2360 2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 0.8034 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 0.7974 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 1.8132 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 1.7768 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 2.7347 -2.1378 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6762 1.9343 -2.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 1.7440 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 0.9822 -1.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 2.4932 -0.2227 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8650 2.6406 0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 3.8411 -0.3569 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1797 4.5055 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 3.9792 -1.3606 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1638 5.0652 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 -0.5188 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 -0.5396 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -1.3032 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.9492 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.2232 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -3.5486 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -5.4092 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 -5.2003 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -4.6238 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -2.5721 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 -2.6819 3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -1.7485 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 -2.1997 5.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -0.6855 5.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -2.2318 4.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 0.0135 4.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5539 -1.5525 3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -1.1371 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 0.5924 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4298 -0.5503 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 1.0684 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 1.6140 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -0.0207 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 2.6015 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 0.9632 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 3.0591 -3.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 1.8765 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 1.9096 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 4.4242 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 5.4062 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 4.7190 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 5.9318 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 2 0 0 0 0 17 16 1 0 0 0 0 7 6 1 0 0 0 0 23 21 1 0 0 0 0 6 5 2 0 0 0 0 16 15 2 0 0 0 0 5 3 1 0 0 0 0 23 25 1 0 0 0 0 3 2 1 0 0 0 0 15 14 1 0 0 0 0 2 1 1 0 0 0 0 21 19 1 0 0 0 0 25 24 1 0 0 0 0 23 24 1 0 0 0 0 14 13 2 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 11 12 1 0 0 0 0 13 11 1 0 0 0 0 19 20 2 0 0 0 0 18 17 1 0 0 0 0 25 26 1 1 0 0 0 11 10 1 0 0 0 0 8 9 1 0 0 0 0 17 25 1 0 0 0 0 3 4 1 0 0 0 0 10 8 1 0 0 0 0 17 52 1 6 0 0 0 23 55 1 1 0 0 0 21 53 1 1 0 0 0 16 51 1 0 0 0 0 15 50 1 0 0 0 0 14 49 1 0 0 0 0 13 48 1 0 0 0 0 11 44 1 6 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 7 38 1 0 0 0 0 6 37 1 0 0 0 0 5 36 1 0 0 0 0 3 32 1 1 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 22 54 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 M END 3D MOL for NP0025553 (Nafuredin)RDKit 3D 58 59 0 0 0 0 0 0 0 0999 V2000 2.8357 -1.1249 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -2.4394 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -3.3721 1.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5563 -4.7270 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 -2.7744 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -2.4821 2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 -1.8884 2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 -1.4980 3.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 -1.6665 4.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 -0.8295 3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -0.3004 1.9583 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7574 0.2360 2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 0.8034 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 0.7974 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 1.8132 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 1.7768 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 2.7347 -2.1378 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6762 1.9343 -2.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 1.7440 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 0.9822 -1.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 2.4932 -0.2227 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8650 2.6406 0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 3.8411 -0.3569 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1797 4.5055 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 3.9792 -1.3606 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1638 5.0652 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 -0.5188 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 -0.5396 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -1.3032 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.9492 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.2232 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -3.5486 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -5.4092 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 -5.2003 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -4.6238 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -2.5721 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 -2.6819 3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -1.7485 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 -2.1997 5.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -0.6855 5.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -2.2318 4.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 0.0135 4.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5539 -1.5525 3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -1.1371 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 0.5924 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4298 -0.5503 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 1.0684 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 1.6140 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -0.0207 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 2.6015 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 0.9632 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 3.0591 -3.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 1.8765 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 1.9096 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 4.4242 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 5.4062 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 4.7190 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 5.9318 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 2 0 17 16 1 0 7 6 1 0 23 21 1 0 6 5 2 0 16 15 2 0 5 3 1 0 23 25 1 0 3 2 1 0 15 14 1 0 2 1 1 0 21 19 1 0 25 24 1 0 23 24 1 0 14 13 2 0 21 22 1 0 19 18 1 0 11 12 1 0 13 11 1 0 19 20 2 0 18 17 1 0 25 26 1 1 11 10 1 0 8 9 1 0 17 25 1 0 3 4 1 0 10 8 1 0 17 52 1 6 23 55 1 1 21 53 1 1 16 51 1 0 15 50 1 0 14 49 1 0 13 48 1 0 11 44 1 6 10 42 1 0 10 43 1 0 7 38 1 0 6 37 1 0 5 36 1 0 3 32 1 1 2 30 1 0 2 31 1 0 1 27 1 0 1 28 1 0 1 29 1 0 22 54 1 0 12 45 1 0 12 46 1 0 12 47 1 0 26 56 1 0 26 57 1 0 26 58 1 0 9 39 1 0 9 40 1 0 9 41 1 0 4 33 1 0 4 34 1 0 4 35 1 0 M END 3D SDF for NP0025553 (Nafuredin)Mrv1652306192119383D 58 59 0 0 0 0 999 V2000 2.8357 -1.1249 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -2.4394 0.4150 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6140 -3.3721 1.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5563 -4.7270 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 -2.7744 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -2.4821 2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 -1.8884 2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 -1.4980 3.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 -1.6665 4.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 -0.8295 3.3240 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3300 -0.3004 1.9583 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7574 0.2360 2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 0.8034 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 0.7974 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 1.8132 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 1.7768 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 2.7347 -2.1378 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6762 1.9343 -2.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 1.7440 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 0.9822 -1.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 2.4932 -0.2227 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8650 2.6406 0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 3.8411 -0.3569 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1797 4.5055 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 3.9792 -1.3606 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1638 5.0652 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 -0.5188 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 -0.5396 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -1.3032 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.9492 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.2232 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -3.5486 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -5.4092 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 -5.2003 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -4.6238 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -2.5721 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 -2.6819 3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -1.7485 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 -2.1997 5.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -0.6855 5.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -2.2318 4.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 0.0135 4.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5539 -1.5525 3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -1.1371 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 0.5924 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4298 -0.5503 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 1.0684 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 1.6140 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -0.0207 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 2.6015 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 0.9632 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 3.0591 -3.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 1.8765 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 1.9096 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 4.4242 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 5.4062 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 4.7190 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 5.9318 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 2 0 0 0 0 17 16 1 0 0 0 0 7 6 1 0 0 0 0 23 21 1 0 0 0 0 6 5 2 0 0 0 0 16 15 2 0 0 0 0 5 3 1 0 0 0 0 23 25 1 0 0 0 0 3 2 1 0 0 0 0 15 14 1 0 0 0 0 2 1 1 0 0 0 0 21 19 1 0 0 0 0 25 24 1 0 0 0 0 23 24 1 0 0 0 0 14 13 2 0 0 0 0 21 22 1 0 0 0 0 19 18 1 0 0 0 0 11 12 1 0 0 0 0 13 11 1 0 0 0 0 19 20 2 0 0 0 0 18 17 1 0 0 0 0 25 26 1 1 0 0 0 11 10 1 0 0 0 0 8 9 1 0 0 0 0 17 25 1 0 0 0 0 3 4 1 0 0 0 0 10 8 1 0 0 0 0 17 52 1 6 0 0 0 23 55 1 1 0 0 0 21 53 1 1 0 0 0 16 51 1 0 0 0 0 15 50 1 0 0 0 0 14 49 1 0 0 0 0 13 48 1 0 0 0 0 11 44 1 6 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 7 38 1 0 0 0 0 6 37 1 0 0 0 0 5 36 1 0 0 0 0 3 32 1 1 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 22 54 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 M END > <DATABASE_ID> NP0025553 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C(=O)O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@]2(O[C@]12[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C22H32O4/c1-6-15(2)11-9-12-17(4)14-16(3)10-7-8-13-18-22(5)20(26-22)19(23)21(24)25-18/h7-13,15-16,18-20,23H,6,14H2,1-5H3/b10-7+,11-9+,13-8+,17-12+/t15-,16-,18-,19-,20+,22-/m0/s1 > <INCHI_KEY> NMEGHQQRWKBPQO-GQQMYULRSA-N > <FORMULA> C22H32O4 > <MOLECULAR_WEIGHT> 360.494 > <EXACT_MASS> 360.23005951 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 58 > <JCHEM_AVERAGE_POLARIZABILITY> 41.178235168252385 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2S,5S,6R)-5-hydroxy-1-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraen-1-yl]-3,7-dioxabicyclo[4.1.0]heptan-4-one > <ALOGPS_LOGP> 6.28 > <JCHEM_LOGP> 4.682315029 > <ALOGPS_LOGS> -4.76 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.639431618908402 > <JCHEM_PKA_STRONGEST_BASIC> -4.268712609889465 > <JCHEM_POLAR_SURFACE_AREA> 59.06 > <JCHEM_REFRACTIVITY> 107.18980000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.29e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,5S,6R)-5-hydroxy-1-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraen-1-yl]-3,7-dioxabicyclo[4.1.0]heptan-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025553 (Nafuredin)RDKit 3D 58 59 0 0 0 0 0 0 0 0999 V2000 2.8357 -1.1249 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -2.4394 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -3.3721 1.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5563 -4.7270 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 -2.7744 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -2.4821 2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 -1.8884 2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 -1.4980 3.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 -1.6665 4.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 -0.8295 3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -0.3004 1.9583 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7574 0.2360 2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 0.8034 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 0.7974 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 1.8132 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 1.7768 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 2.7347 -2.1378 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6762 1.9343 -2.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 1.7440 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 0.9822 -1.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 2.4932 -0.2227 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8650 2.6406 0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 3.8411 -0.3569 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1797 4.5055 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 3.9792 -1.3606 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1638 5.0652 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 -0.5188 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 -0.5396 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -1.3032 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.9492 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.2232 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -3.5486 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -5.4092 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 -5.2003 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -4.6238 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -2.5721 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 -2.6819 3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -1.7485 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 -2.1997 5.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -0.6855 5.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -2.2318 4.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 0.0135 4.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5539 -1.5525 3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -1.1371 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 0.5924 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4298 -0.5503 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 1.0684 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 1.6140 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -0.0207 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 2.6015 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 0.9632 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 3.0591 -3.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 1.8765 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 1.9096 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 4.4242 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 5.4062 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 4.7190 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 5.9318 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 2 0 17 16 1 0 7 6 1 0 23 21 1 0 6 5 2 0 16 15 2 0 5 3 1 0 23 25 1 0 3 2 1 0 15 14 1 0 2 1 1 0 21 19 1 0 25 24 1 0 23 24 1 0 14 13 2 0 21 22 1 0 19 18 1 0 11 12 1 0 13 11 1 0 19 20 2 0 18 17 1 0 25 26 1 1 11 10 1 0 8 9 1 0 17 25 1 0 3 4 1 0 10 8 1 0 17 52 1 6 23 55 1 1 21 53 1 1 16 51 1 0 15 50 1 0 14 49 1 0 13 48 1 0 11 44 1 6 10 42 1 0 10 43 1 0 7 38 1 0 6 37 1 0 5 36 1 0 3 32 1 1 2 30 1 0 2 31 1 0 1 27 1 0 1 28 1 0 1 29 1 0 22 54 1 0 12 45 1 0 12 46 1 0 12 47 1 0 26 56 1 0 26 57 1 0 26 58 1 0 9 39 1 0 9 40 1 0 9 41 1 0 4 33 1 0 4 34 1 0 4 35 1 0 M END PDB for NP0025553 (Nafuredin)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 2.836 -1.125 1.151 0.00 0.00 C+0 HETATM 2 C UNK 0 2.608 -2.439 0.415 0.00 0.00 C+0 HETATM 3 C UNK 0 1.614 -3.372 1.132 0.00 0.00 C+0 HETATM 4 C UNK 0 1.556 -4.727 0.422 0.00 0.00 C+0 HETATM 5 C UNK 0 0.227 -2.774 1.185 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.417 -2.482 2.327 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.736 -1.888 2.342 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.448 -1.498 3.419 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.995 -1.667 4.850 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.821 -0.830 3.324 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.330 -0.300 1.958 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.757 0.236 2.111 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.446 0.803 1.414 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.937 0.797 0.173 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.030 1.813 -0.308 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.496 1.777 -1.539 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.496 2.735 -2.138 0.00 0.00 C+0 HETATM 18 O UNK 0 0.676 1.934 -2.456 0.00 0.00 O+0 HETATM 19 C UNK 0 1.675 1.744 -1.558 0.00 0.00 C+0 HETATM 20 O UNK 0 2.612 0.982 -1.795 0.00 0.00 O+0 HETATM 21 C UNK 0 1.585 2.493 -0.223 0.00 0.00 C+0 HETATM 22 O UNK 0 2.865 2.641 0.388 0.00 0.00 O+0 HETATM 23 C UNK 0 0.963 3.841 -0.357 0.00 0.00 C+0 HETATM 24 O UNK 0 1.180 4.505 -1.610 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.141 3.979 -1.361 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.164 5.065 -1.247 0.00 0.00 C+0 HETATM 27 H UNK 0 1.926 -0.519 1.184 0.00 0.00 H+0 HETATM 28 H UNK 0 3.608 -0.540 0.642 0.00 0.00 H+0 HETATM 29 H UNK 0 3.170 -1.303 2.178 0.00 0.00 H+0 HETATM 30 H UNK 0 3.574 -2.949 0.318 0.00 0.00 H+0 HETATM 31 H UNK 0 2.263 -2.223 -0.604 0.00 0.00 H+0 HETATM 32 H UNK 0 1.982 -3.549 2.151 0.00 0.00 H+0 HETATM 33 H UNK 0 0.867 -5.409 0.933 0.00 0.00 H+0 HETATM 34 H UNK 0 2.544 -5.200 0.410 0.00 0.00 H+0 HETATM 35 H UNK 0 1.221 -4.624 -0.616 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.246 -2.572 0.225 0.00 0.00 H+0 HETATM 37 H UNK 0 0.078 -2.682 3.271 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.163 -1.749 1.352 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.761 -2.200 5.424 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.840 -0.686 5.312 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.068 -2.232 4.961 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.827 0.014 4.030 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.554 -1.553 3.707 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.372 -1.137 1.249 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.148 0.592 1.152 0.00 0.00 H+0 HETATM 46 H UNK 0 -6.430 -0.550 2.471 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.801 1.068 2.823 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.208 1.614 2.100 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.181 -0.021 -0.503 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.769 2.602 0.394 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.774 0.963 -2.209 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.894 3.059 -3.107 0.00 0.00 H+0 HETATM 53 H UNK 0 0.981 1.877 0.452 0.00 0.00 H+0 HETATM 54 H UNK 0 3.414 1.910 0.038 0.00 0.00 H+0 HETATM 55 H UNK 0 0.956 4.424 0.552 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.469 5.406 -2.241 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.056 4.719 -0.718 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.773 5.932 -0.702 0.00 0.00 H+0 CONECT 1 2 27 28 29 CONECT 2 3 1 30 31 CONECT 3 5 2 4 32 CONECT 4 3 33 34 35 CONECT 5 6 3 36 CONECT 6 7 5 37 CONECT 7 8 6 38 CONECT 8 7 9 10 CONECT 9 8 39 40 41 CONECT 10 11 8 42 43 CONECT 11 12 13 10 44 CONECT 12 11 45 46 47 CONECT 13 14 11 48 CONECT 14 15 13 49 CONECT 15 16 14 50 CONECT 16 17 15 51 CONECT 17 16 18 25 52 CONECT 18 19 17 CONECT 19 21 18 20 CONECT 20 19 CONECT 21 23 19 22 53 CONECT 22 21 54 CONECT 23 21 25 24 55 CONECT 24 25 23 CONECT 25 23 24 26 17 CONECT 26 25 56 57 58 CONECT 27 1 CONECT 28 1 CONECT 29 1 CONECT 30 2 CONECT 31 2 CONECT 32 3 CONECT 33 4 CONECT 34 4 CONECT 35 4 CONECT 36 5 CONECT 37 6 CONECT 38 7 CONECT 39 9 CONECT 40 9 CONECT 41 9 CONECT 42 10 CONECT 43 10 CONECT 44 11 CONECT 45 12 CONECT 46 12 CONECT 47 12 CONECT 48 13 CONECT 49 14 CONECT 50 15 CONECT 51 16 CONECT 52 17 CONECT 53 21 CONECT 54 22 CONECT 55 23 CONECT 56 26 CONECT 57 26 CONECT 58 26 MASTER 0 0 0 0 0 0 0 0 58 0 118 0 END SMILES for NP0025553 (Nafuredin)[H]O[C@]1([H])C(=O)O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@]2(O[C@]12[H])C([H])([H])[H] INCHI for NP0025553 (Nafuredin)InChI=1S/C22H32O4/c1-6-15(2)11-9-12-17(4)14-16(3)10-7-8-13-18-22(5)20(26-22)19(23)21(24)25-18/h7-13,15-16,18-20,23H,6,14H2,1-5H3/b10-7+,11-9+,13-8+,17-12+/t15-,16-,18-,19-,20+,22-/m0/s1 3D Structure for NP0025553 (Nafuredin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H32O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 360.4940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 360.23006 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,5S,6R)-5-hydroxy-1-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraen-1-yl]-3,7-dioxabicyclo[4.1.0]heptan-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,5S,6R)-5-hydroxy-1-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraen-1-yl]-3,7-dioxabicyclo[4.1.0]heptan-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C(=O)O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@]2(O[C@]12[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H32O4/c1-6-15(2)11-9-12-17(4)14-16(3)10-7-8-13-18-22(5)20(26-22)19(23)21(24)25-18/h7-13,15-16,18-20,23H,6,14H2,1-5H3/b10-7+,11-9+,13-8+,17-12+/t15-,16-,18-,19-,20+,22-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NMEGHQQRWKBPQO-GQQMYULRSA-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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