Showing NP-Card for Citbismine D (NP0083495)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 04:31:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 04:31:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0083495 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Citbismine D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Citbismine D is found in Citrus paradisi . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0083495 (Citbismine D)Mrv1652304292206312D 54 61 0 0 1 0 999 V2000 5.3976 -0.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0790 -1.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 -2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -3.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 -3.2937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -3.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7776 -2.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 -2.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -3.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 -3.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 -2.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 -2.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -1.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6159 -1.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 -0.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5796 -0.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -0.1223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3381 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 -1.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 0.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6069 1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 -0.0032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7854 -0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 0.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 -0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1937 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -0.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2737 2.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 1.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 2.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 -4.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 -4.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 -5.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -4.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4419 -4.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5815 -3.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2408 -2.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8619 -1.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 10 17 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 19 18 1 6 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 29 43 2 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 44 46 2 0 0 0 0 27 46 1 0 0 0 0 6 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 5 53 1 0 0 0 0 4 54 2 0 0 0 0 M END 3D MOL for NP0083495 (Citbismine D)RDKit 3D 91 98 0 0 0 0 0 0 0 0999 V2000 8.0086 0.6829 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9920 1.2199 0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9528 1.9413 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3571 3.2577 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6683 3.6684 -0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4261 4.1049 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 3.7262 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 2.4390 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 2.0582 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6318 2.8822 -1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 0.8597 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6771 0.5047 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 1.3458 -0.9182 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -0.7285 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 -1.0852 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9662 -0.2110 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 -0.5633 -2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 0.0045 -3.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 0.9968 -3.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 1.5874 -4.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 1.3743 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 2.3122 -1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 2.8248 -2.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 2.6709 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9390 3.5607 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4638 3.8899 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9219 3.3256 1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4474 3.6498 3.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 2.4114 1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 1.9334 3.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 2.6974 4.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3069 2.0843 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3173 1.1479 0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 0.6837 1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 0.8032 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6719 -1.5949 -2.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -2.3256 -0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4523 -2.9151 -1.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8805 -3.8093 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 -3.7778 -2.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 -1.9309 -1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 -1.5863 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 -1.2520 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 -0.0361 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 0.3213 0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2884 -0.6622 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 1.5429 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 -2.1533 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -3.2936 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -3.6929 1.8594 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4478 -5.0074 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 -4.0145 3.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7684 -2.7793 1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9677 1.2577 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2241 -0.3771 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7804 0.7753 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9366 4.5813 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 5.0947 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 4.3999 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 2.1711 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -1.5972 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8902 -0.3004 -4.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 1.2891 -5.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3380 3.9868 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3084 4.5987 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2116 4.2894 3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0918 3.5201 3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 3.1497 4.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 2.0273 4.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 0.4021 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 0.1635 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 1.7078 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -3.0162 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 -4.3540 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -3.2990 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 -4.5832 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3497 -4.3564 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -3.1464 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 -4.5036 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2497 -2.0932 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9084 -0.4396 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 -0.6854 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0204 -1.6827 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 -1.9398 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -3.9476 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -5.7700 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 -5.3105 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -4.7791 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 -3.1258 3.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -4.8440 3.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 -4.3575 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 15 37 1 0 37 36 1 0 36 17 1 0 17 16 2 0 16 35 1 0 35 21 2 0 21 19 1 0 19 20 1 0 19 18 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 29 32 2 0 32 33 1 0 33 34 1 0 37 38 1 0 38 39 1 0 38 40 1 0 38 41 1 6 15 14 1 0 14 42 2 0 42 53 1 0 53 50 1 0 50 51 1 6 50 52 1 0 50 49 1 0 49 48 2 0 48 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 45 47 1 0 47 8 2 0 8 7 1 0 7 6 2 0 6 4 1 0 4 5 1 0 4 3 2 0 3 2 1 0 2 1 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 16 15 1 0 33 35 1 0 12 14 1 0 18 17 1 0 32 24 1 0 43 42 1 0 11 44 1 0 3 47 1 0 15 61 1 1 37 73 1 1 20 63 1 0 18 62 1 0 25 64 1 0 26 65 1 0 28 66 1 0 31 67 1 0 31 68 1 0 31 69 1 0 34 70 1 0 34 71 1 0 34 72 1 0 39 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 40 79 1 0 41 80 1 0 51 86 1 0 51 87 1 0 51 88 1 0 52 89 1 0 52 90 1 0 52 91 1 0 49 85 1 0 48 84 1 0 46 81 1 0 46 82 1 0 46 83 1 0 7 59 1 0 6 58 1 0 5 57 1 0 1 54 1 0 1 55 1 0 1 56 1 0 13 60 1 0 M END 3D SDF for NP0083495 (Citbismine D)Mrv1652304292206312D 54 61 0 0 1 0 999 V2000 5.3976 -0.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0790 -1.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 -2.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -3.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 -3.2937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -3.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7776 -2.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 -2.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -3.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 -3.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 -2.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 -2.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -1.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6159 -1.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 -0.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5796 -0.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -0.1223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3381 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 -1.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 0.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6069 1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 -0.0032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7854 -0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 0.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 -0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1937 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -0.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2737 2.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 1.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 2.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 -4.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 -4.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 -5.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -4.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4419 -4.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5815 -3.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2408 -2.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8619 -1.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 10 17 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 19 18 1 6 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 29 43 2 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 44 46 2 0 0 0 0 27 46 1 0 0 0 0 6 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 5 53 1 0 0 0 0 4 54 2 0 0 0 0 M END > <DATABASE_ID> NP0083495 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]1([C@H](OC2=C1C1=C(C(O)=C2)C(=O)C2=CC=C(O)C(OC)=C2N1C)C(C)(C)O)C1=C2OC(C)(C)C=CC2=C2N(C)C3=C(C=CC(O)=C3OC)C(=O)C2=C1O > <INCHI_IDENTIFIER> InChI=1S/C40H38N2O11/c1-39(2)14-13-18-28-27(33(47)17-10-12-19(43)36(50-7)29(17)41(28)5)34(48)26(35(18)53-39)25-24-22(52-38(25)40(3,4)49)15-21(45)23-31(24)42(6)30-16(32(23)46)9-11-20(44)37(30)51-8/h9-15,25,38,43-45,48-49H,1-8H3/t25-,38+/m1/s1 > <INCHI_KEY> YDFOOKXFYDNPMQ-MGPFPDDXSA-N > <FORMULA> C40H38N2O11 > <MOLECULAR_WEIGHT> 722.747 > <EXACT_MASS> 722.247560052 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 91 > <JCHEM_AVERAGE_POLARIZABILITY> 74.18887026855768 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 12-[(1R,2S)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one > <ALOGPS_LOGP> 5.04 > <JCHEM_LOGP> 6.391494315333334 > <ALOGPS_LOGS> -4.47 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.248862026943613 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.7563593373110455 > <JCHEM_PKA_STRONGEST_BASIC> -3.1155127255612802 > <JCHEM_POLAR_SURFACE_AREA> 178.68999999999997 > <JCHEM_REFRACTIVITY> 196.46109999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.44e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 12-[(1R,2S)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl]-7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0083495 (Citbismine D)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 10.075 -0.839 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 9.179 -2.091 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.815 -3.494 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.347 -3.644 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 11.983 -5.047 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.087 -6.299 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 9.554 -6.148 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 8.658 -7.400 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.918 -4.746 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.386 -4.595 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.489 -5.847 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.956 -5.697 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.320 -4.294 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.243 -3.194 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.050 -5.164 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 5.217 -3.042 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 6.750 -3.193 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.646 -1.941 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.010 -0.538 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 8.549 -0.608 0.000 0.00 0.00 H+0 HETATM 21 C UNK 0 5.502 -0.228 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.364 -1.266 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.227 -2.305 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 3.326 -0.129 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 5.403 -2.404 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 5.330 1.302 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 6.733 1.938 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.771 0.801 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.275 1.131 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 10.313 -0.006 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 10.799 -1.467 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.818 0.325 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 12.856 -0.813 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 12.390 -2.281 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 13.428 -3.418 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 14.360 -0.482 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 15.398 -1.620 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 14.826 0.986 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 13.788 2.123 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 12.283 1.792 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 11.245 2.930 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 11.711 4.398 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 9.741 2.599 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 8.703 3.737 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 9.169 5.204 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 7.199 3.406 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 11.723 -7.701 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 10.826 -8.953 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 11.462 -10.356 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 13.255 -7.852 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 13.891 -9.254 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 14.152 -6.600 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 13.516 -5.197 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 12.809 -3.158 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 18 CONECT 3 2 4 9 CONECT 4 3 5 54 CONECT 5 4 6 53 CONECT 6 5 7 47 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 3 10 CONECT 10 9 11 17 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 16 CONECT 14 13 CONECT 15 13 CONECT 16 13 17 CONECT 17 10 16 18 CONECT 18 17 2 19 CONECT 19 18 20 21 28 CONECT 20 19 CONECT 21 19 22 26 CONECT 22 21 23 24 25 CONECT 23 22 CONECT 24 22 CONECT 25 22 CONECT 26 21 27 CONECT 27 26 28 46 CONECT 28 27 19 29 CONECT 29 28 30 43 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 40 CONECT 33 32 34 36 CONECT 34 33 35 CONECT 35 34 CONECT 36 33 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 CONECT 40 39 32 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 29 41 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 27 CONECT 47 6 48 50 CONECT 48 47 49 CONECT 49 48 CONECT 50 47 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 5 CONECT 54 4 MASTER 0 0 0 0 0 0 0 0 54 0 122 0 END SMILES for NP0083495 (Citbismine D)[H][C@]1([C@H](OC2=C1C1=C(C(O)=C2)C(=O)C2=CC=C(O)C(OC)=C2N1C)C(C)(C)O)C1=C2OC(C)(C)C=CC2=C2N(C)C3=C(C=CC(O)=C3OC)C(=O)C2=C1O INCHI for NP0083495 (Citbismine D)InChI=1S/C40H38N2O11/c1-39(2)14-13-18-28-27(33(47)17-10-12-19(43)36(50-7)29(17)41(28)5)34(48)26(35(18)53-39)25-24-22(52-38(25)40(3,4)49)15-21(45)23-31(24)42(6)30-16(32(23)46)9-11-20(44)37(30)51-8/h9-15,25,38,43-45,48-49H,1-8H3/t25-,38+/m1/s1 3D Structure for NP0083495 (Citbismine D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H38N2O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 722.7470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 722.24756 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 12-[(1R,2S)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 12-[(1R,2S)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl]-7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@]1([C@H](OC2=C1C1=C(C(O)=C2)C(=O)C2=CC=C(O)C(OC)=C2N1C)C(C)(C)O)C1=C2OC(C)(C)C=CC2=C2N(C)C3=C(C=CC(O)=C3OC)C(=O)C2=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H38N2O11/c1-39(2)14-13-18-28-27(33(47)17-10-12-19(43)36(50-7)29(17)41(28)5)34(48)26(35(18)53-39)25-24-22(52-38(25)40(3,4)49)15-21(45)23-31(24)42(6)30-16(32(23)46)9-11-20(44)37(30)51-8/h9-15,25,38,43-45,48-49H,1-8H3/t25-,38+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YDFOOKXFYDNPMQ-MGPFPDDXSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |