Showing NP-Card for cepharanthine-2beta-N-oxide (NP0043402)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:49:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043402 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | cepharanthine-2beta-N-oxide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | cepharanthine-2beta-N-oxide is found in Stephania epigaea. It was first documented in 2013 (Lv, J. -J., et al.). (14S,27R,28S)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28λ⁵-diazaoctacyclo[25.6.2.2¹⁶,¹⁹.1³,¹⁰.1²¹,²⁵.0⁴,⁸.0³¹,³⁵.0¹⁴,³⁹]Nonatriaconta-1(33),3(39),4(8),9,16,18,21,23,25(36),31,34,37-dodecaen-28-one is a strongly basic compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043402 (cepharanthine-2beta-N-oxide)Mrv1652306212102493D 84 91 0 0 0 0 999 V2000 0.3676 -2.4592 6.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -2.1879 5.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -2.4427 4.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -2.8579 4.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -3.0673 3.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -2.8898 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -2.5036 1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 -2.2414 2.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -1.8253 2.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -0.6738 1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 -0.6951 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 0.4427 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 1.6185 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 1.6367 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 0.4973 2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 2.8411 -0.5262 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6602 3.0756 -1.7188 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6495 1.8863 -2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 1.8471 -3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.6842 -4.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -0.4005 -4.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -0.3546 -3.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 0.7973 -2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 0.9502 -1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 0.3630 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 -0.2960 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -0.9916 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 -0.9870 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 -0.2492 -2.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 0.4290 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 1.2218 -3.8175 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 0.7439 -5.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 -1.6851 -1.7780 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4575 -2.6324 -0.6144 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0629 -2.0568 0.7275 N 0 3 2 0 0 4 0 0 0 0 0 0 6.8424 -0.8011 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 -2.9664 1.7154 O 0 5 0 0 0 1 0 0 0 0 0 0 4.5503 -1.7612 0.7189 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6885 -3.0461 0.8981 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6856 -1.5446 -3.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 -2.3324 -4.0894 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9306 -1.6042 -4.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 3.0875 -4.1692 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2518 4.2452 -3.1626 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9974 4.3567 -2.4031 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1084 4.8211 -3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -2.2464 7.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -1.8053 6.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 -3.5144 6.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 -3.0147 5.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 -3.3642 3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 -2.3788 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 -1.5984 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 0.4042 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 2.5386 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 0.5337 2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 3.7232 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 2.7713 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 3.2023 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 0.6294 -5.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -0.2719 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -0.1932 -3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 1.2580 -5.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -0.3323 -5.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 0.9896 -5.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9831 -0.9195 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 -2.2538 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -2.8987 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 -3.5592 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 -0.5062 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9047 -1.0478 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 -0.0109 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -1.1022 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 -3.9332 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -3.2949 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 -2.6941 -4.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -3.1971 -3.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 2.8336 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 3.4299 -5.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 4.1449 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 5.1889 -3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 5.7951 -3.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 4.9716 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 4.1334 -4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 27 38 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 38 1 0 0 0 0 15 10 1 0 0 0 0 38 39 1 0 0 0 0 10 11 2 0 0 0 0 39 6 1 0 0 0 0 10 9 1 0 0 0 0 6 5 1 0 0 0 0 21 42 1 0 0 0 0 5 4 2 0 0 0 0 42 41 1 0 0 0 0 4 3 1 0 0 0 0 41 40 1 0 0 0 0 3 8 2 0 0 0 0 40 22 1 0 0 0 0 8 7 1 0 0 0 0 7 6 2 0 0 0 0 12 13 2 0 0 0 0 30 31 1 0 0 0 0 27 26 2 0 0 0 0 31 32 1 0 0 0 0 25 24 1 0 0 0 0 3 2 1 0 0 0 0 8 9 1 0 0 0 0 26 25 1 0 0 0 0 2 1 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 30 2 0 0 0 0 17 16 1 0 0 0 0 13 16 1 0 0 0 0 19 18 2 0 0 0 0 23 18 1 0 0 0 0 30 29 1 0 0 0 0 29 28 2 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 19 43 1 0 0 0 0 18 17 1 0 0 0 0 17 45 1 0 0 0 0 45 44 1 0 0 0 0 44 43 1 0 0 0 0 19 20 1 0 0 0 0 45 46 1 0 0 0 0 20 21 2 0 0 0 0 17 59 1 1 0 0 0 22 21 1 0 0 0 0 35 37 1 1 0 0 0 11 12 1 0 0 0 0 35 36 1 0 0 0 0 14 15 2 0 0 0 0 38 73 1 1 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 20 60 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 26 61 1 0 0 0 0 29 62 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 5 51 1 0 0 0 0 4 50 1 0 0 0 0 7 52 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 46 82 1 0 0 0 0 46 83 1 0 0 0 0 46 84 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M CHG 2 35 1 37 -1 M END 3D MOL for NP0043402 (cepharanthine-2beta-N-oxide)RDKit 3D 84 91 0 0 0 0 0 0 0 0999 V2000 0.3676 -2.4592 6.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -2.1879 5.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -2.4427 4.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -2.8579 4.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -3.0673 3.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -2.8898 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -2.5036 1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 -2.2414 2.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -1.8253 2.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -0.6738 1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 -0.6951 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 0.4427 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 1.6185 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 1.6367 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 0.4973 2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 2.8411 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 3.0756 -1.7188 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6495 1.8863 -2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 1.8471 -3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.6842 -4.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -0.4005 -4.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -0.3546 -3.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 0.7973 -2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 0.9502 -1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 0.3630 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 -0.2960 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -0.9916 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 -0.9870 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 -0.2492 -2.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 0.4290 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 1.2218 -3.8175 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 0.7439 -5.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 -1.6851 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4575 -2.6324 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 -2.0568 0.7275 N 0 0 2 0 0 4 0 0 0 0 0 0 6.8424 -0.8011 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 -2.9664 1.7154 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5503 -1.7612 0.7189 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6885 -3.0461 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -1.5446 -3.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 -2.3324 -4.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 -1.6042 -4.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 3.0875 -4.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 4.2452 -3.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 4.3567 -2.4031 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 4.8211 -3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -2.2464 7.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -1.8053 6.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 -3.5144 6.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 -3.0147 5.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 -3.3642 3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 -2.3788 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 -1.5984 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 0.4042 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 2.5386 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 0.5337 2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 3.7232 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 2.7713 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 3.2023 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 0.6294 -5.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -0.2719 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -0.1932 -3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 1.2580 -5.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -0.3323 -5.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 0.9896 -5.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9831 -0.9195 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 -2.2538 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -2.8987 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 -3.5592 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 -0.5062 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9047 -1.0478 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 -0.0109 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -1.1022 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 -3.9332 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -3.2949 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 -2.6941 -4.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -3.1971 -3.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 2.8336 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 3.4299 -5.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 4.1449 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 5.1889 -3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 5.7951 -3.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 4.9716 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 4.1334 -4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 27 38 1 0 28 33 1 0 33 34 1 0 34 35 1 0 35 38 1 0 15 10 1 0 38 39 1 0 10 11 2 0 39 6 1 0 10 9 1 0 6 5 1 0 21 42 1 0 5 4 2 0 42 41 1 0 4 3 1 0 41 40 1 0 3 8 2 0 40 22 1 0 8 7 1 0 7 6 2 0 12 13 2 0 30 31 1 0 27 26 2 0 31 32 1 0 25 24 1 0 3 2 1 0 8 9 1 0 26 25 1 0 2 1 1 0 22 23 2 0 23 24 1 0 25 30 2 0 17 16 1 0 13 16 1 0 19 18 2 0 23 18 1 0 30 29 1 0 29 28 2 0 27 28 1 0 13 14 1 0 19 43 1 0 18 17 1 0 17 45 1 0 45 44 1 0 44 43 1 0 19 20 1 0 45 46 1 0 20 21 2 0 17 59 1 1 22 21 1 0 35 37 1 1 11 12 1 0 35 36 1 0 14 15 2 0 38 73 1 1 11 53 1 0 12 54 1 0 14 55 1 0 15 56 1 0 20 60 1 0 41 76 1 0 41 77 1 0 26 61 1 0 29 62 1 0 33 66 1 0 33 67 1 0 34 68 1 0 34 69 1 0 39 74 1 0 39 75 1 0 5 51 1 0 4 50 1 0 7 52 1 0 32 63 1 0 32 64 1 0 32 65 1 0 1 47 1 0 1 48 1 0 1 49 1 0 16 57 1 0 16 58 1 0 44 80 1 0 44 81 1 0 43 78 1 0 43 79 1 0 46 82 1 0 46 83 1 0 46 84 1 0 36 70 1 0 36 71 1 0 36 72 1 0 M CHG 2 35 1 37 -1 M END 3D SDF for NP0043402 (cepharanthine-2beta-N-oxide)Mrv1652306212102493D 84 91 0 0 0 0 999 V2000 0.3676 -2.4592 6.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -2.1879 5.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -2.4427 4.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -2.8579 4.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -3.0673 3.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -2.8898 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -2.5036 1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 -2.2414 2.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -1.8253 2.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -0.6738 1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 -0.6951 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 0.4427 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 1.6185 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 1.6367 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 0.4973 2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 2.8411 -0.5262 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6602 3.0756 -1.7188 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6495 1.8863 -2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 1.8471 -3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.6842 -4.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -0.4005 -4.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -0.3546 -3.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 0.7973 -2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 0.9502 -1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 0.3630 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 -0.2960 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -0.9916 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 -0.9870 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 -0.2492 -2.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 0.4290 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 1.2218 -3.8175 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 0.7439 -5.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 -1.6851 -1.7780 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4575 -2.6324 -0.6144 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0629 -2.0568 0.7275 N 0 3 2 0 0 4 0 0 0 0 0 0 6.8424 -0.8011 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 -2.9664 1.7154 O 0 5 0 0 0 1 0 0 0 0 0 0 4.5503 -1.7612 0.7189 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6885 -3.0461 0.8981 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6856 -1.5446 -3.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 -2.3324 -4.0894 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9306 -1.6042 -4.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 3.0875 -4.1692 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2518 4.2452 -3.1626 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9974 4.3567 -2.4031 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1084 4.8211 -3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -2.2464 7.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -1.8053 6.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 -3.5144 6.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 -3.0147 5.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 -3.3642 3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 -2.3788 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 -1.5984 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 0.4042 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 2.5386 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 0.5337 2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 3.7232 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 2.7713 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 3.2023 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 0.6294 -5.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -0.2719 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -0.1932 -3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 1.2580 -5.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -0.3323 -5.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 0.9896 -5.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9831 -0.9195 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 -2.2538 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -2.8987 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 -3.5592 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 -0.5062 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9047 -1.0478 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 -0.0109 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -1.1022 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 -3.9332 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -3.2949 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 -2.6941 -4.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -3.1971 -3.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 2.8336 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 3.4299 -5.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 4.1449 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 5.1889 -3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 5.7951 -3.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 4.9716 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 4.1334 -4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 27 38 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 38 1 0 0 0 0 15 10 1 0 0 0 0 38 39 1 0 0 0 0 10 11 2 0 0 0 0 39 6 1 0 0 0 0 10 9 1 0 0 0 0 6 5 1 0 0 0 0 21 42 1 0 0 0 0 5 4 2 0 0 0 0 42 41 1 0 0 0 0 4 3 1 0 0 0 0 41 40 1 0 0 0 0 3 8 2 0 0 0 0 40 22 1 0 0 0 0 8 7 1 0 0 0 0 7 6 2 0 0 0 0 12 13 2 0 0 0 0 30 31 1 0 0 0 0 27 26 2 0 0 0 0 31 32 1 0 0 0 0 25 24 1 0 0 0 0 3 2 1 0 0 0 0 8 9 1 0 0 0 0 26 25 1 0 0 0 0 2 1 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 30 2 0 0 0 0 17 16 1 0 0 0 0 13 16 1 0 0 0 0 19 18 2 0 0 0 0 23 18 1 0 0 0 0 30 29 1 0 0 0 0 29 28 2 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 19 43 1 0 0 0 0 18 17 1 0 0 0 0 17 45 1 0 0 0 0 45 44 1 0 0 0 0 44 43 1 0 0 0 0 19 20 1 0 0 0 0 45 46 1 0 0 0 0 20 21 2 0 0 0 0 17 59 1 1 0 0 0 22 21 1 0 0 0 0 35 37 1 1 0 0 0 11 12 1 0 0 0 0 35 36 1 0 0 0 0 14 15 2 0 0 0 0 38 73 1 1 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 20 60 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 26 61 1 0 0 0 0 29 62 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 5 51 1 0 0 0 0 4 50 1 0 0 0 0 7 52 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 46 82 1 0 0 0 0 46 83 1 0 0 0 0 46 84 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M CHG 2 35 1 37 -1 M END > <DATABASE_ID> NP0043402 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C1=C([H])C2=C([H])C([H])=C1OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C([H])([H])[C@]1([H])C3=C([H])C(OC4=C5OC([H])([H])OC5=C([H])C5=C4[C@@]([H])(N(C([H])([H])[H])C([H])([H])C5([H])[H])C2([H])[H])=C(OC([H])([H])[H])C([H])=C3C([H])([H])C([H])([H])[N@@+]1([O-])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H38N2O7/c1-38-13-11-25-19-34-36(44-21-43-34)37-35(25)28(38)15-22-5-8-26(9-6-22)45-32-17-23(7-10-30(32)41-3)16-29-27-20-33(46-37)31(42-4)18-24(27)12-14-39(29,2)40/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+,39-/m0/s1 > <INCHI_KEY> JOWDDWCZVCXMSG-WPTHFGHYSA-N > <FORMULA> C37H38N2O7 > <MOLECULAR_WEIGHT> 622.718 > <EXACT_MASS> 622.267901572 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 66.93927964318944 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (14S,27R,28S)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(33),3,8,10(39),16,18,21,23,25(36),31,34,37-dodecaen-28-ium-28-olate > <ALOGPS_LOGP> 3.97 > <JCHEM_LOGP> 5.292463450333334 > <ALOGPS_LOGS> -5.94 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.501701888720657 > <JCHEM_PKA_STRONGEST_BASIC> 7.754576169016843 > <JCHEM_POLAR_SURFACE_AREA> 81.68 > <JCHEM_REFRACTIVITY> 174.99999999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.16e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (14S,27R,28S)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(33),3,8,10(39),16,18,21,23,25(36),31,34,37-dodecaen-28-ium-28-olate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043402 (cepharanthine-2beta-N-oxide)RDKit 3D 84 91 0 0 0 0 0 0 0 0999 V2000 0.3676 -2.4592 6.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -2.1879 5.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -2.4427 4.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -2.8579 4.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -3.0673 3.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -2.8898 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -2.5036 1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 -2.2414 2.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -1.8253 2.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -0.6738 1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 -0.6951 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 0.4427 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 1.6185 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 1.6367 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 0.4973 2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 2.8411 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 3.0756 -1.7188 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6495 1.8863 -2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 1.8471 -3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.6842 -4.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -0.4005 -4.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -0.3546 -3.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 0.7973 -2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 0.9502 -1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 0.3630 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 -0.2960 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -0.9916 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 -0.9870 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 -0.2492 -2.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 0.4290 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 1.2218 -3.8175 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 0.7439 -5.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 -1.6851 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4575 -2.6324 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 -2.0568 0.7275 N 0 0 2 0 0 4 0 0 0 0 0 0 6.8424 -0.8011 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 -2.9664 1.7154 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5503 -1.7612 0.7189 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6885 -3.0461 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -1.5446 -3.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 -2.3324 -4.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 -1.6042 -4.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 3.0875 -4.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 4.2452 -3.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 4.3567 -2.4031 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 4.8211 -3.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -2.2464 7.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -1.8053 6.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 -3.5144 6.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 -3.0147 5.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 -3.3642 3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 -2.3788 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 -1.5984 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 0.4042 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 2.5386 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 0.5337 2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 3.7232 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 2.7713 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 3.2023 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 0.6294 -5.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -0.2719 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -0.1932 -3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 1.2580 -5.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -0.3323 -5.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 0.9896 -5.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9831 -0.9195 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 -2.2538 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -2.8987 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 -3.5592 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 -0.5062 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9047 -1.0478 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 -0.0109 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -1.1022 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 -3.9332 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -3.2949 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 -2.6941 -4.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -3.1971 -3.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 2.8336 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 3.4299 -5.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 4.1449 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 5.1889 -3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 5.7951 -3.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 4.9716 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 4.1334 -4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 27 38 1 0 28 33 1 0 33 34 1 0 34 35 1 0 35 38 1 0 15 10 1 0 38 39 1 0 10 11 2 0 39 6 1 0 10 9 1 0 6 5 1 0 21 42 1 0 5 4 2 0 42 41 1 0 4 3 1 0 41 40 1 0 3 8 2 0 40 22 1 0 8 7 1 0 7 6 2 0 12 13 2 0 30 31 1 0 27 26 2 0 31 32 1 0 25 24 1 0 3 2 1 0 8 9 1 0 26 25 1 0 2 1 1 0 22 23 2 0 23 24 1 0 25 30 2 0 17 16 1 0 13 16 1 0 19 18 2 0 23 18 1 0 30 29 1 0 29 28 2 0 27 28 1 0 13 14 1 0 19 43 1 0 18 17 1 0 17 45 1 0 45 44 1 0 44 43 1 0 19 20 1 0 45 46 1 0 20 21 2 0 17 59 1 1 22 21 1 0 35 37 1 1 11 12 1 0 35 36 1 0 14 15 2 0 38 73 1 1 11 53 1 0 12 54 1 0 14 55 1 0 15 56 1 0 20 60 1 0 41 76 1 0 41 77 1 0 26 61 1 0 29 62 1 0 33 66 1 0 33 67 1 0 34 68 1 0 34 69 1 0 39 74 1 0 39 75 1 0 5 51 1 0 4 50 1 0 7 52 1 0 32 63 1 0 32 64 1 0 32 65 1 0 1 47 1 0 1 48 1 0 1 49 1 0 16 57 1 0 16 58 1 0 44 80 1 0 44 81 1 0 43 78 1 0 43 79 1 0 46 82 1 0 46 83 1 0 46 84 1 0 36 70 1 0 36 71 1 0 36 72 1 0 M CHG 2 35 1 37 -1 M END PDB for NP0043402 (cepharanthine-2beta-N-oxide)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 0.368 -2.459 6.507 0.00 0.00 C+0 HETATM 2 O UNK 0 -0.004 -2.188 5.163 0.00 0.00 O+0 HETATM 3 C UNK 0 0.927 -2.443 4.191 0.00 0.00 C+0 HETATM 4 C UNK 0 2.240 -2.858 4.426 0.00 0.00 C+0 HETATM 5 C UNK 0 3.120 -3.067 3.357 0.00 0.00 C+0 HETATM 6 C UNK 0 2.697 -2.890 2.034 0.00 0.00 C+0 HETATM 7 C UNK 0 1.375 -2.504 1.794 0.00 0.00 C+0 HETATM 8 C UNK 0 0.512 -2.241 2.866 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.783 -1.825 2.631 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.936 -0.674 1.888 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.906 -0.695 0.889 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.131 0.443 0.113 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.395 1.619 0.334 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.439 1.637 1.357 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.216 0.497 2.138 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.647 2.841 -0.526 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.660 3.076 -1.719 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.650 1.886 -2.676 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.563 1.847 -3.762 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.685 0.684 -4.536 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.899 -0.401 -4.211 0.00 0.00 C+0 HETATM 22 C UNK 0 0.033 -0.355 -3.200 0.00 0.00 C+0 HETATM 23 C UNK 0 0.223 0.797 -2.454 0.00 0.00 C+0 HETATM 24 O UNK 0 1.175 0.950 -1.474 0.00 0.00 O+0 HETATM 25 C UNK 0 2.409 0.363 -1.631 0.00 0.00 C+0 HETATM 26 C UNK 0 2.889 -0.296 -0.498 0.00 0.00 C+0 HETATM 27 C UNK 0 4.105 -0.992 -0.521 0.00 0.00 C+0 HETATM 28 C UNK 0 4.864 -0.987 -1.703 0.00 0.00 C+0 HETATM 29 C UNK 0 4.417 -0.249 -2.816 0.00 0.00 C+0 HETATM 30 C UNK 0 3.192 0.429 -2.788 0.00 0.00 C+0 HETATM 31 O UNK 0 2.757 1.222 -3.817 0.00 0.00 O+0 HETATM 32 C UNK 0 3.059 0.744 -5.123 0.00 0.00 C+0 HETATM 33 C UNK 0 6.198 -1.685 -1.778 0.00 0.00 C+0 HETATM 34 C UNK 0 6.457 -2.632 -0.614 0.00 0.00 C+0 HETATM 35 N UNK 0 6.063 -2.057 0.728 0.00 0.00 N+1 HETATM 36 C UNK 0 6.842 -0.801 1.028 0.00 0.00 C+0 HETATM 37 O UNK 0 6.393 -2.966 1.715 0.00 0.00 O-1 HETATM 38 C UNK 0 4.550 -1.761 0.719 0.00 0.00 C+0 HETATM 39 C UNK 0 3.688 -3.046 0.898 0.00 0.00 C+0 HETATM 40 O UNK 0 0.686 -1.545 -3.065 0.00 0.00 O+0 HETATM 41 C UNK 0 0.055 -2.332 -4.089 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.931 -1.604 -4.845 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.321 3.087 -4.169 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.252 4.245 -3.163 0.00 0.00 C+0 HETATM 45 N UNK 0 -0.997 4.357 -2.403 0.00 0.00 N+0 HETATM 46 C UNK 0 0.108 4.821 -3.243 0.00 0.00 C+0 HETATM 47 H UNK 0 -0.498 -2.246 7.142 0.00 0.00 H+0 HETATM 48 H UNK 0 1.185 -1.805 6.829 0.00 0.00 H+0 HETATM 49 H UNK 0 0.628 -3.514 6.642 0.00 0.00 H+0 HETATM 50 H UNK 0 2.621 -3.015 5.429 0.00 0.00 H+0 HETATM 51 H UNK 0 4.150 -3.364 3.562 0.00 0.00 H+0 HETATM 52 H UNK 0 1.014 -2.379 0.775 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.482 -1.598 0.710 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.882 0.404 -0.673 0.00 0.00 H+0 HETATM 55 H UNK 0 0.136 2.539 1.555 0.00 0.00 H+0 HETATM 56 H UNK 0 0.513 0.534 2.943 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.629 3.723 0.129 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.681 2.771 -0.887 0.00 0.00 H+0 HETATM 59 H UNK 0 0.339 3.202 -1.282 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.376 0.629 -5.372 0.00 0.00 H+0 HETATM 61 H UNK 0 2.283 -0.272 0.405 0.00 0.00 H+0 HETATM 62 H UNK 0 5.053 -0.193 -3.694 0.00 0.00 H+0 HETATM 63 H UNK 0 2.397 1.258 -5.828 0.00 0.00 H+0 HETATM 64 H UNK 0 2.875 -0.332 -5.218 0.00 0.00 H+0 HETATM 65 H UNK 0 4.090 0.990 -5.394 0.00 0.00 H+0 HETATM 66 H UNK 0 6.983 -0.920 -1.809 0.00 0.00 H+0 HETATM 67 H UNK 0 6.264 -2.254 -2.713 0.00 0.00 H+0 HETATM 68 H UNK 0 7.519 -2.899 -0.547 0.00 0.00 H+0 HETATM 69 H UNK 0 5.882 -3.559 -0.723 0.00 0.00 H+0 HETATM 70 H UNK 0 6.602 -0.506 2.054 0.00 0.00 H+0 HETATM 71 H UNK 0 7.905 -1.048 0.946 0.00 0.00 H+0 HETATM 72 H UNK 0 6.566 -0.011 0.329 0.00 0.00 H+0 HETATM 73 H UNK 0 4.430 -1.102 1.590 0.00 0.00 H+0 HETATM 74 H UNK 0 4.297 -3.933 1.110 0.00 0.00 H+0 HETATM 75 H UNK 0 3.144 -3.295 -0.023 0.00 0.00 H+0 HETATM 76 H UNK 0 0.827 -2.694 -4.778 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.429 -3.197 -3.621 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.372 2.834 -4.348 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.897 3.430 -5.122 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.085 4.145 -2.457 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.463 5.189 -3.683 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.133 5.795 -3.683 0.00 0.00 H+0 HETATM 83 H UNK 0 1.010 4.972 -2.639 0.00 0.00 H+0 HETATM 84 H UNK 0 0.356 4.133 -4.059 0.00 0.00 H+0 CONECT 1 2 47 48 49 CONECT 2 3 1 CONECT 3 4 8 2 CONECT 4 5 3 50 CONECT 5 6 4 51 CONECT 6 39 5 7 CONECT 7 8 6 52 CONECT 8 3 7 9 CONECT 9 10 8 CONECT 10 15 11 9 CONECT 11 10 12 53 CONECT 12 13 11 54 CONECT 13 12 16 14 CONECT 14 13 15 55 CONECT 15 10 14 56 CONECT 16 17 13 57 58 CONECT 17 16 18 45 59 CONECT 18 19 23 17 CONECT 19 18 43 20 CONECT 20 19 21 60 CONECT 21 42 20 22 CONECT 22 40 23 21 CONECT 23 22 24 18 CONECT 24 25 23 CONECT 25 24 26 30 CONECT 26 27 25 61 CONECT 27 38 26 28 CONECT 28 33 29 27 CONECT 29 30 28 62 CONECT 30 31 25 29 CONECT 31 30 32 CONECT 32 31 63 64 65 CONECT 33 28 34 66 67 CONECT 34 33 35 68 69 CONECT 35 34 38 37 36 CONECT 36 35 70 71 72 CONECT 37 35 CONECT 38 27 35 39 73 CONECT 39 38 6 74 75 CONECT 40 41 22 CONECT 41 42 40 76 77 CONECT 42 21 41 CONECT 43 19 44 78 79 CONECT 44 45 43 80 81 CONECT 45 17 44 46 CONECT 46 45 82 83 84 CONECT 47 1 CONECT 48 1 CONECT 49 1 CONECT 50 4 CONECT 51 5 CONECT 52 7 CONECT 53 11 CONECT 54 12 CONECT 55 14 CONECT 56 15 CONECT 57 16 CONECT 58 16 CONECT 59 17 CONECT 60 20 CONECT 61 26 CONECT 62 29 CONECT 63 32 CONECT 64 32 CONECT 65 32 CONECT 66 33 CONECT 67 33 CONECT 68 34 CONECT 69 34 CONECT 70 36 CONECT 71 36 CONECT 72 36 CONECT 73 38 CONECT 74 39 CONECT 75 39 CONECT 76 41 CONECT 77 41 CONECT 78 43 CONECT 79 43 CONECT 80 44 CONECT 81 44 CONECT 82 46 CONECT 83 46 CONECT 84 46 MASTER 0 0 0 0 0 0 0 0 84 0 182 0 END SMILES for NP0043402 (cepharanthine-2beta-N-oxide)[H]C1=C([H])C2=C([H])C([H])=C1OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C([H])([H])[C@]1([H])C3=C([H])C(OC4=C5OC([H])([H])OC5=C([H])C5=C4[C@@]([H])(N(C([H])([H])[H])C([H])([H])C5([H])[H])C2([H])[H])=C(OC([H])([H])[H])C([H])=C3C([H])([H])C([H])([H])[N@@+]1([O-])C([H])([H])[H] INCHI for NP0043402 (cepharanthine-2beta-N-oxide)InChI=1S/C37H38N2O7/c1-38-13-11-25-19-34-36(44-21-43-34)37-35(25)28(38)15-22-5-8-26(9-6-22)45-32-17-23(7-10-30(32)41-3)16-29-27-20-33(46-37)31(42-4)18-24(27)12-14-39(29,2)40/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+,39-/m0/s1 3D Structure for NP0043402 (cepharanthine-2beta-N-oxide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C37H38N2O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 622.7180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 622.26790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (14S,27R,28S)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(33),3,8,10(39),16,18,21,23,25(36),31,34,37-dodecaen-28-ium-28-olate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (14S,27R,28S)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(33),3,8,10(39),16,18,21,23,25(36),31,34,37-dodecaen-28-ium-28-olate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C1=C([H])C2=C([H])C([H])=C1OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C([H])([H])[C@]1([H])C3=C([H])C(OC4=C5OC([H])([H])OC5=C([H])C5=C4[C@@]([H])(N(C([H])([H])[H])C([H])([H])C5([H])[H])C2([H])[H])=C(OC([H])([H])[H])C([H])=C3C([H])([H])C([H])([H])[N@@+]1([O-])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H38N2O7/c1-38-13-11-25-19-34-36(44-21-43-34)37-35(25)28(38)15-22-5-8-26(9-6-22)45-32-17-23(7-10-30(32)41-3)16-29-27-20-33(46-37)31(42-4)18-24(27)12-14-39(29,2)40/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+,39-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JOWDDWCZVCXMSG-WPTHFGHYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 71714174 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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