Showing NP-Card for cepharanthine-2alpha-N-oxide (NP0043401)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:49:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043401 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | cepharanthine-2alpha-N-oxide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | cepharanthine-2alpha-N-oxide is found in Stephania epigaea. It was first documented in 2013 (Lv, J. -J., et al.). Based on a literature review very few articles have been published on (14S,27R,28R)-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. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043401 (cepharanthine-2alpha-N-oxide)Mrv1652306212102493D 84 91 0 0 0 0 999 V2000 1.3490 1.8278 -7.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 1.2892 -6.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 1.6961 -5.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 2.5321 -4.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 2.8584 -3.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 2.3735 -2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 1.5853 -3.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 1.2045 -4.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 0.3497 -5.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -0.8992 -4.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -1.3460 -4.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 -2.6064 -3.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -3.4382 -3.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -2.9863 -3.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -1.7231 -4.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -4.8147 -2.8675 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7931 -4.9994 -1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6537 -4.2290 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 -4.8666 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -4.1361 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 -2.7998 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -2.1803 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 -2.8796 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 -2.3233 -0.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 -1.5243 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -0.2553 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 0.6788 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 0.2655 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9019 -1.0290 2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 -1.9380 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -3.2246 1.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -3.5953 3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 1.1941 2.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4843 2.4160 1.6177 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3944 3.0706 0.7999 N 0 3 1 0 0 4 0 0 0 0 0 0 0.2718 3.5453 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 4.1786 0.1836 O 0 5 0 0 0 1 0 0 0 0 0 0 0.9066 2.0620 -0.2610 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2010 2.7010 -1.1561 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2008 -0.8604 1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -0.7316 1.8678 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1021 -1.9609 2.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9605 -6.3580 0.0913 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0582 -7.0399 -0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7180 -6.4562 -1.0931 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.8738 -6.7103 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 2.9193 -7.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 1.4332 -8.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 1.5108 -7.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 2.9393 -5.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 3.5018 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 1.2279 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 -0.7116 -4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -2.9369 -3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -3.6176 -3.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 -1.3917 -4.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 -5.5202 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -5.0866 -2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 -4.6171 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 -4.6043 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 -0.0337 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -1.3074 3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 -3.6126 3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -4.6105 3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 -2.9386 3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 0.6556 2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 1.5061 3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 2.1542 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 3.1814 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 4.1287 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 2.6875 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 4.1871 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 1.9178 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 2.4182 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 3.7962 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 -0.3844 2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 0.0210 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 -6.5685 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -6.7995 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 -7.0193 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -8.1094 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 -6.2505 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -6.3390 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -7.7883 0.2487 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 6 0 0 0 22 21 1 0 0 0 0 35 37 1 6 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 6 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 NP0043401 (cepharanthine-2alpha-N-oxide)RDKit 3D 84 91 0 0 0 0 0 0 0 0999 V2000 1.3490 1.8278 -7.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 1.2892 -6.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 1.6961 -5.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 2.5321 -4.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 2.8584 -3.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 2.3735 -2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 1.5853 -3.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 1.2045 -4.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 0.3497 -5.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -0.8992 -4.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -1.3460 -4.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 -2.6064 -3.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -3.4382 -3.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -2.9863 -3.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -1.7231 -4.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -4.8147 -2.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 -4.9994 -1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6537 -4.2290 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 -4.8666 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -4.1361 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 -2.7998 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -2.1803 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 -2.8796 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 -2.3233 -0.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 -1.5243 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -0.2553 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 0.6788 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 0.2655 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9019 -1.0290 2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 -1.9380 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -3.2246 1.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -3.5953 3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 1.1941 2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 2.4160 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 3.0706 0.7999 N 0 0 1 0 0 4 0 0 0 0 0 0 0.2718 3.5453 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 4.1786 0.1836 O 0 0 0 0 0 1 0 0 0 0 0 0 0.9066 2.0620 -0.2610 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2010 2.7010 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -0.8604 1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -0.7316 1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 -1.9609 2.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9605 -6.3580 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 -7.0399 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 -6.4562 -1.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 -6.7103 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 2.9193 -7.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 1.4332 -8.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 1.5108 -7.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 2.9393 -5.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 3.5018 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 1.2279 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 -0.7116 -4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -2.9369 -3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -3.6176 -3.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 -1.3917 -4.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 -5.5202 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -5.0866 -2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 -4.6171 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 -4.6043 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 -0.0337 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -1.3074 3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 -3.6126 3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -4.6105 3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 -2.9386 3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 0.6556 2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 1.5061 3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 2.1542 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 3.1814 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 4.1287 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 2.6875 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 4.1871 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 1.9178 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 2.4182 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 3.7962 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 -0.3844 2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 0.0210 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 -6.5685 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -6.7995 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 -7.0193 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -8.1094 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 -6.2505 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -6.3390 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -7.7883 0.2487 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 6 22 21 1 0 35 37 1 6 11 12 1 0 35 36 1 0 14 15 2 0 38 73 1 6 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 NP0043401 (cepharanthine-2alpha-N-oxide)Mrv1652306212102493D 84 91 0 0 0 0 999 V2000 1.3490 1.8278 -7.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 1.2892 -6.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 1.6961 -5.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 2.5321 -4.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 2.8584 -3.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 2.3735 -2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 1.5853 -3.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 1.2045 -4.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 0.3497 -5.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -0.8992 -4.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -1.3460 -4.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 -2.6064 -3.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -3.4382 -3.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -2.9863 -3.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -1.7231 -4.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -4.8147 -2.8675 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7931 -4.9994 -1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6537 -4.2290 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 -4.8666 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -4.1361 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 -2.7998 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -2.1803 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 -2.8796 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 -2.3233 -0.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 -1.5243 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -0.2553 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 0.6788 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 0.2655 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9019 -1.0290 2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 -1.9380 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -3.2246 1.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -3.5953 3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 1.1941 2.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4843 2.4160 1.6177 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3944 3.0706 0.7999 N 0 3 1 0 0 4 0 0 0 0 0 0 0.2718 3.5453 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 4.1786 0.1836 O 0 5 0 0 0 1 0 0 0 0 0 0 0.9066 2.0620 -0.2610 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2010 2.7010 -1.1561 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2008 -0.8604 1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -0.7316 1.8678 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1021 -1.9609 2.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9605 -6.3580 0.0913 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0582 -7.0399 -0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7180 -6.4562 -1.0931 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.8738 -6.7103 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 2.9193 -7.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 1.4332 -8.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 1.5108 -7.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 2.9393 -5.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 3.5018 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 1.2279 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 -0.7116 -4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -2.9369 -3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -3.6176 -3.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 -1.3917 -4.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 -5.5202 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -5.0866 -2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 -4.6171 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 -4.6043 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 -0.0337 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -1.3074 3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 -3.6126 3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -4.6105 3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 -2.9386 3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 0.6556 2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 1.5061 3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 2.1542 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 3.1814 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 4.1287 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 2.6875 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 4.1871 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 1.9178 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 2.4182 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 3.7962 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 -0.3844 2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 0.0210 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 -6.5685 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -6.7995 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 -7.0193 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -8.1094 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 -6.2505 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -6.3390 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -7.7883 0.2487 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 6 0 0 0 22 21 1 0 0 0 0 35 37 1 6 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 6 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> NP0043401 > <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-WHGPLQJCSA-N > <FORMULA> C37H38N2O7 > <MOLECULAR_WEIGHT> 622.718 > <EXACT_MASS> 622.267901572 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 67.10886497117555 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (14S,27R,28R)-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,28R)-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 NP0043401 (cepharanthine-2alpha-N-oxide)RDKit 3D 84 91 0 0 0 0 0 0 0 0999 V2000 1.3490 1.8278 -7.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 1.2892 -6.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 1.6961 -5.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 2.5321 -4.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 2.8584 -3.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 2.3735 -2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 1.5853 -3.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 1.2045 -4.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 0.3497 -5.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -0.8992 -4.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -1.3460 -4.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 -2.6064 -3.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -3.4382 -3.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -2.9863 -3.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -1.7231 -4.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -4.8147 -2.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 -4.9994 -1.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6537 -4.2290 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 -4.8666 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -4.1361 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 -2.7998 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -2.1803 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 -2.8796 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 -2.3233 -0.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 -1.5243 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -0.2553 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 0.6788 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 0.2655 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9019 -1.0290 2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 -1.9380 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -3.2246 1.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -3.5953 3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 1.1941 2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 2.4160 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 3.0706 0.7999 N 0 0 1 0 0 4 0 0 0 0 0 0 0.2718 3.5453 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 4.1786 0.1836 O 0 0 0 0 0 1 0 0 0 0 0 0 0.9066 2.0620 -0.2610 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2010 2.7010 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -0.8604 1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -0.7316 1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 -1.9609 2.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9605 -6.3580 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 -7.0399 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 -6.4562 -1.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 -6.7103 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 2.9193 -7.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 1.4332 -8.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 1.5108 -7.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 2.9393 -5.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 3.5018 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 1.2279 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 -0.7116 -4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -2.9369 -3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -3.6176 -3.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 -1.3917 -4.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 -5.5202 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -5.0866 -2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 -4.6171 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 -4.6043 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 -0.0337 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -1.3074 3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 -3.6126 3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -4.6105 3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 -2.9386 3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 0.6556 2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 1.5061 3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 2.1542 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 3.1814 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 4.1287 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 2.6875 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 4.1871 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 1.9178 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 2.4182 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 3.7962 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 -0.3844 2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 0.0210 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 -6.5685 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -6.7995 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 -7.0193 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -8.1094 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 -6.2505 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -6.3390 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -7.7883 0.2487 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 6 22 21 1 0 35 37 1 6 11 12 1 0 35 36 1 0 14 15 2 0 38 73 1 6 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 NP0043401 (cepharanthine-2alpha-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 1.349 1.828 -7.462 0.00 0.00 C+0 HETATM 2 O UNK 0 0.302 1.289 -6.667 0.00 0.00 O+0 HETATM 3 C UNK 0 0.233 1.696 -5.361 0.00 0.00 C+0 HETATM 4 C UNK 0 1.157 2.532 -4.729 0.00 0.00 C+0 HETATM 5 C UNK 0 1.009 2.858 -3.374 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.075 2.373 -2.631 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.029 1.585 -3.279 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.845 1.204 -4.613 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.753 0.350 -5.209 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.846 -0.899 -4.629 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.111 -1.346 -4.256 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.259 -2.606 -3.673 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.146 -3.438 -3.477 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.881 -2.986 -3.879 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.731 -1.723 -4.457 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.315 -4.815 -2.868 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.793 -4.999 -1.407 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.654 -4.229 -0.407 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.761 -4.867 0.216 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.620 -4.136 1.052 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.352 -2.800 1.254 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.257 -2.180 0.700 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.370 -2.880 -0.103 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.240 -2.323 -0.654 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.455 -1.524 0.149 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.177 -0.255 -0.371 0.00 0.00 C+0 HETATM 27 C UNK 0 0.597 0.679 0.328 0.00 0.00 C+0 HETATM 28 C UNK 0 1.158 0.266 1.552 0.00 0.00 C+0 HETATM 29 C UNK 0 0.902 -1.029 2.058 0.00 0.00 C+0 HETATM 30 C UNK 0 0.103 -1.938 1.361 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.144 -3.225 1.755 0.00 0.00 O+0 HETATM 32 C UNK 0 0.245 -3.595 3.069 0.00 0.00 C+0 HETATM 33 C UNK 0 2.008 1.194 2.382 0.00 0.00 C+0 HETATM 34 C UNK 0 2.484 2.416 1.618 0.00 0.00 C+0 HETATM 35 N UNK 0 1.394 3.071 0.800 0.00 0.00 N+1 HETATM 36 C UNK 0 0.272 3.545 1.688 0.00 0.00 C+0 HETATM 37 O UNK 0 1.953 4.179 0.184 0.00 0.00 O-1 HETATM 38 C UNK 0 0.907 2.062 -0.261 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.201 2.701 -1.156 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.201 -0.860 1.038 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.369 -0.732 1.868 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.102 -1.961 2.019 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.961 -6.358 0.091 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.058 -7.040 -0.945 0.00 0.00 C+0 HETATM 45 N UNK 0 -1.718 -6.456 -1.093 0.00 0.00 N+0 HETATM 46 C UNK 0 -0.874 -6.710 0.075 0.00 0.00 C+0 HETATM 47 H UNK 0 1.281 2.919 -7.520 0.00 0.00 H+0 HETATM 48 H UNK 0 1.236 1.433 -8.476 0.00 0.00 H+0 HETATM 49 H UNK 0 2.329 1.511 -7.090 0.00 0.00 H+0 HETATM 50 H UNK 0 2.014 2.939 -5.253 0.00 0.00 H+0 HETATM 51 H UNK 0 1.751 3.502 -2.898 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.906 1.228 -2.744 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.979 -0.712 -4.411 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.251 -2.937 -3.374 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.005 -3.618 -3.749 0.00 0.00 H+0 HETATM 56 H UNK 0 0.252 -1.392 -4.778 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.791 -5.520 -3.529 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.377 -5.087 -2.932 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.765 -4.617 -1.374 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.468 -4.604 1.540 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.593 -0.034 -1.344 0.00 0.00 H+0 HETATM 62 H UNK 0 1.360 -1.307 3.003 0.00 0.00 H+0 HETATM 63 H UNK 0 1.335 -3.613 3.165 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.121 -4.611 3.252 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.209 -2.939 3.819 0.00 0.00 H+0 HETATM 66 H UNK 0 2.886 0.656 2.758 0.00 0.00 H+0 HETATM 67 H UNK 0 1.422 1.506 3.255 0.00 0.00 H+0 HETATM 68 H UNK 0 3.275 2.154 0.903 0.00 0.00 H+0 HETATM 69 H UNK 0 2.880 3.181 2.296 0.00 0.00 H+0 HETATM 70 H UNK 0 0.720 4.129 2.497 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.278 2.688 2.077 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.385 4.187 1.096 0.00 0.00 H+0 HETATM 73 H UNK 0 1.810 1.918 -0.872 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.195 2.418 -0.787 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.175 3.796 -1.099 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.057 -0.384 2.860 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.032 0.021 1.426 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.008 -6.569 -0.155 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.757 -6.800 1.075 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.563 -7.019 -1.919 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.980 -8.109 -0.710 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.250 -6.250 0.995 0.00 0.00 H+0 HETATM 83 H UNK 0 0.142 -6.339 -0.100 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.782 -7.788 0.249 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 NP0043401 (cepharanthine-2alpha-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 NP0043401 (cepharanthine-2alpha-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 NP0043401 (cepharanthine-2alpha-N-oxide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C37H38N2O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 622.7180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 622.26790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (14S,27R,28R)-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,28R)-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-WHGPLQJCSA-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 | 71714173 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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