Showing NP-Card for 2-O-(3'-acetoxyhydroxybutanoyl)lycorine (NP0024762)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:03:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:49:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0024762 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 2-O-(3'-acetoxyhydroxybutanoyl)lycorine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 2-O-(3'-acetoxyhydroxybutanoyl)lycorine is found in Galanthus nivalis. It was first documented in 2007 (Berkov, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0024762 (2-O-(3'-acetoxyhydroxybutanoyl)lycorine)Mrv1652306192119033D 55 59 0 0 0 0 999 V2000 -0.2319 -0.5503 -3.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -2.0468 -3.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -2.7001 -4.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -2.5658 -2.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -4.0015 -2.2063 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3687 -4.3957 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -4.4838 -2.0181 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6073 -3.9137 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -4.5069 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -2.6454 -1.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 -1.9309 0.1359 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3491 -0.7898 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 0.4914 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 1.7162 -1.0500 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4723 2.8008 -0.6459 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2632 2.0422 -0.3047 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2934 2.7385 0.5383 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7316 1.7845 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 2.3359 1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 1.4768 2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5934 0.1161 2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -0.4725 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 0.3639 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.2081 0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3877 -1.4717 1.0728 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8948 -1.2187 2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 0.8844 0.4285 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6109 -0.5464 2.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 0.5549 3.3392 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9416 1.8430 2.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -0.2190 -2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -0.1642 -3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -0.1628 -4.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -4.4592 -3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 -3.8772 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -4.1018 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -5.4752 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -4.2093 -2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -5.5771 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 -2.5647 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -1.0544 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 1.5685 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 1.9835 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 3.5046 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 3.3631 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 3.2676 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 3.4786 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 3.4059 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -1.5524 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 -0.4565 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -2.2808 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -1.0229 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 1.1823 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4432 0.4173 2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 0.5413 4.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 11 25 1 0 0 0 0 20 21 2 0 0 0 0 20 19 1 0 0 0 0 19 18 2 0 0 0 0 23 22 2 0 0 0 0 23 18 1 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 20 1 0 0 0 0 27 16 1 0 0 0 0 5 6 1 0 0 0 0 8 7 1 0 0 0 0 23 24 1 0 0 0 0 18 17 1 0 0 0 0 17 16 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 27 1 0 0 0 0 16 15 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 6 0 0 0 8 9 2 0 0 0 0 27 53 1 1 0 0 0 10 8 1 0 0 0 0 25 26 1 0 0 0 0 11 10 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 21 22 1 0 0 0 0 4 2 1 0 0 0 0 24 25 1 0 0 0 0 2 3 2 0 0 0 0 13 12 2 0 0 0 0 2 1 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 5 34 1 6 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 19 48 1 0 0 0 0 22 49 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 12 41 1 0 0 0 0 11 40 1 1 0 0 0 25 51 1 1 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 26 52 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 M END 3D MOL for NP0024762 (2-O-(3'-acetoxyhydroxybutanoyl)lycorine)RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 -0.2319 -0.5503 -3.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -2.0468 -3.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -2.7001 -4.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -2.5658 -2.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -4.0015 -2.2063 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3687 -4.3957 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -4.4838 -2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 -3.9137 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -4.5069 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -2.6454 -1.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 -1.9309 0.1359 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3491 -0.7898 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 0.4914 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 1.7162 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.8008 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 2.0422 -0.3047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 2.7385 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 1.7845 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 2.3359 1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 1.4768 2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5934 0.1161 2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -0.4725 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 0.3639 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.2081 0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3877 -1.4717 1.0728 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8948 -1.2187 2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 0.8844 0.4285 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6109 -0.5464 2.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 0.5549 3.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 1.8430 2.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -0.2190 -2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -0.1642 -3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -0.1628 -4.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -4.4592 -3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 -3.8772 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -4.1018 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -5.4752 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -4.2093 -2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -5.5771 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 -2.5647 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -1.0544 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 1.5685 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 1.9835 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 3.5046 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 3.3631 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 3.2676 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 3.4786 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 3.4059 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -1.5524 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 -0.4565 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -2.2808 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -1.0229 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 1.1823 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4432 0.4173 2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 0.5413 4.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 11 25 1 0 20 21 2 0 20 19 1 0 19 18 2 0 23 22 2 0 23 18 1 0 21 28 1 0 28 29 1 0 29 30 1 0 30 20 1 0 27 16 1 0 5 6 1 0 8 7 1 0 23 24 1 0 18 17 1 0 17 16 1 0 15 14 1 0 14 13 1 0 13 27 1 0 16 15 1 0 24 27 1 0 24 50 1 6 8 9 2 0 27 53 1 1 10 8 1 0 25 26 1 0 11 10 1 0 7 5 1 0 5 4 1 0 21 22 1 0 4 2 1 0 24 25 1 0 2 3 2 0 13 12 2 0 2 1 1 0 7 38 1 0 7 39 1 0 5 34 1 6 6 35 1 0 6 36 1 0 6 37 1 0 19 48 1 0 22 49 1 0 17 46 1 0 17 47 1 0 12 41 1 0 11 40 1 1 25 51 1 1 29 54 1 0 29 55 1 0 15 44 1 0 15 45 1 0 14 42 1 0 14 43 1 0 26 52 1 0 1 31 1 0 1 32 1 0 1 33 1 0 M END 3D SDF for NP0024762 (2-O-(3'-acetoxyhydroxybutanoyl)lycorine)Mrv1652306192119033D 55 59 0 0 0 0 999 V2000 -0.2319 -0.5503 -3.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -2.0468 -3.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -2.7001 -4.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -2.5658 -2.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -4.0015 -2.2063 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3687 -4.3957 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -4.4838 -2.0181 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6073 -3.9137 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -4.5069 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -2.6454 -1.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 -1.9309 0.1359 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3491 -0.7898 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 0.4914 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 1.7162 -1.0500 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4723 2.8008 -0.6459 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2632 2.0422 -0.3047 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2934 2.7385 0.5383 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7316 1.7845 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 2.3359 1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 1.4768 2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5934 0.1161 2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -0.4725 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 0.3639 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.2081 0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3877 -1.4717 1.0728 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8948 -1.2187 2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 0.8844 0.4285 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6109 -0.5464 2.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 0.5549 3.3392 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9416 1.8430 2.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -0.2190 -2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -0.1642 -3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -0.1628 -4.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -4.4592 -3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 -3.8772 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -4.1018 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -5.4752 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -4.2093 -2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -5.5771 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 -2.5647 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -1.0544 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 1.5685 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 1.9835 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 3.5046 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 3.3631 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 3.2676 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 3.4786 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 3.4059 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -1.5524 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 -0.4565 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -2.2808 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -1.0229 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 1.1823 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4432 0.4173 2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 0.5413 4.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 11 25 1 0 0 0 0 20 21 2 0 0 0 0 20 19 1 0 0 0 0 19 18 2 0 0 0 0 23 22 2 0 0 0 0 23 18 1 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 20 1 0 0 0 0 27 16 1 0 0 0 0 5 6 1 0 0 0 0 8 7 1 0 0 0 0 23 24 1 0 0 0 0 18 17 1 0 0 0 0 17 16 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 27 1 0 0 0 0 16 15 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 6 0 0 0 8 9 2 0 0 0 0 27 53 1 1 0 0 0 10 8 1 0 0 0 0 25 26 1 0 0 0 0 11 10 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 21 22 1 0 0 0 0 4 2 1 0 0 0 0 24 25 1 0 0 0 0 2 3 2 0 0 0 0 13 12 2 0 0 0 0 2 1 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 5 34 1 6 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 19 48 1 0 0 0 0 22 49 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 12 41 1 0 0 0 0 11 40 1 1 0 0 0 25 51 1 1 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 26 52 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 M END > <DATABASE_ID> NP0024762 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])=C2C([H])([H])C([H])([H])N3C([H])([H])C4=C([H])C5=C(OC([H])([H])O5)C([H])=C4[C@@]1([H])[C@@]23[H] > <INCHI_IDENTIFIER> InChI=1S/C22H25NO7/c1-11(29-12(2)24)5-19(25)30-18-6-13-3-4-23-9-14-7-16-17(28-10-27-16)8-15(14)20(21(13)23)22(18)26/h6-8,11,18,20-22,26H,3-5,9-10H2,1-2H3/t11-,18+,20+,21-,22-/m1/s1 > <INCHI_KEY> LTXJALPMKJAESU-HHOLJGRDSA-N > <FORMULA> C22H25NO7 > <MOLECULAR_WEIGHT> 415.442 > <EXACT_MASS> 415.163102149 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 55 > <JCHEM_AVERAGE_POLARIZABILITY> 42.475638910564385 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraen-17-yl (3R)-3-(acetyloxy)butanoate > <ALOGPS_LOGP> 0.97 > <JCHEM_LOGP> 0.8809243459999998 > <ALOGPS_LOGS> -2.57 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.703030958396834 > <JCHEM_PKA_STRONGEST_BASIC> 8.072978612134818 > <JCHEM_POLAR_SURFACE_AREA> 94.53000000000002 > <JCHEM_REFRACTIVITY> 105.30500000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.11e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraen-17-yl (3R)-3-(acetyloxy)butanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0024762 (2-O-(3'-acetoxyhydroxybutanoyl)lycorine)RDKit 3D 55 59 0 0 0 0 0 0 0 0999 V2000 -0.2319 -0.5503 -3.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -2.0468 -3.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -2.7001 -4.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -2.5658 -2.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -4.0015 -2.2063 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3687 -4.3957 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -4.4838 -2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 -3.9137 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -4.5069 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -2.6454 -1.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 -1.9309 0.1359 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3491 -0.7898 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 0.4914 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 1.7162 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.8008 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 2.0422 -0.3047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 2.7385 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 1.7845 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 2.3359 1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 1.4768 2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5934 0.1161 2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -0.4725 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 0.3639 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.2081 0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3877 -1.4717 1.0728 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8948 -1.2187 2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 0.8844 0.4285 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6109 -0.5464 2.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 0.5549 3.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 1.8430 2.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -0.2190 -2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -0.1642 -3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -0.1628 -4.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -4.4592 -3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 -3.8772 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -4.1018 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -5.4752 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -4.2093 -2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -5.5771 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 -2.5647 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -1.0544 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 1.5685 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 1.9835 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 3.5046 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 3.3631 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 3.2676 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 3.4786 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 3.4059 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -1.5524 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 -0.4565 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -2.2808 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -1.0229 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 1.1823 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4432 0.4173 2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 0.5413 4.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 11 25 1 0 20 21 2 0 20 19 1 0 19 18 2 0 23 22 2 0 23 18 1 0 21 28 1 0 28 29 1 0 29 30 1 0 30 20 1 0 27 16 1 0 5 6 1 0 8 7 1 0 23 24 1 0 18 17 1 0 17 16 1 0 15 14 1 0 14 13 1 0 13 27 1 0 16 15 1 0 24 27 1 0 24 50 1 6 8 9 2 0 27 53 1 1 10 8 1 0 25 26 1 0 11 10 1 0 7 5 1 0 5 4 1 0 21 22 1 0 4 2 1 0 24 25 1 0 2 3 2 0 13 12 2 0 2 1 1 0 7 38 1 0 7 39 1 0 5 34 1 6 6 35 1 0 6 36 1 0 6 37 1 0 19 48 1 0 22 49 1 0 17 46 1 0 17 47 1 0 12 41 1 0 11 40 1 1 25 51 1 1 29 54 1 0 29 55 1 0 15 44 1 0 15 45 1 0 14 42 1 0 14 43 1 0 26 52 1 0 1 31 1 0 1 32 1 0 1 33 1 0 M END PDB for NP0024762 (2-O-(3'-acetoxyhydroxybutanoyl)lycorine)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -0.232 -0.550 -3.497 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.179 -2.047 -3.539 0.00 0.00 C+0 HETATM 3 O UNK 0 0.162 -2.700 -4.514 0.00 0.00 O+0 HETATM 4 O UNK 0 -0.525 -2.566 -2.328 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.460 -4.002 -2.206 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.369 -4.396 -1.045 0.00 0.00 C+0 HETATM 7 C UNK 0 0.979 -4.484 -2.018 0.00 0.00 C+0 HETATM 8 C UNK 0 1.607 -3.914 -0.775 0.00 0.00 C+0 HETATM 9 O UNK 0 1.680 -4.507 0.292 0.00 0.00 O+0 HETATM 10 O UNK 0 2.034 -2.645 -1.001 0.00 0.00 O+0 HETATM 11 C UNK 0 2.563 -1.931 0.136 0.00 0.00 C+0 HETATM 12 C UNK 0 3.349 -0.790 -0.491 0.00 0.00 C+0 HETATM 13 C UNK 0 2.977 0.491 -0.356 0.00 0.00 C+0 HETATM 14 C UNK 0 3.496 1.716 -1.050 0.00 0.00 C+0 HETATM 15 C UNK 0 2.472 2.801 -0.646 0.00 0.00 C+0 HETATM 16 N UNK 0 1.263 2.042 -0.305 0.00 0.00 N+0 HETATM 17 C UNK 0 0.293 2.739 0.538 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.732 1.785 1.160 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.878 2.336 1.758 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.784 1.477 2.340 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.593 0.116 2.348 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.483 -0.473 1.781 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.520 0.364 1.195 0.00 0.00 C+0 HETATM 24 C UNK 0 0.709 -0.208 0.494 0.00 0.00 C+0 HETATM 25 C UNK 0 1.388 -1.472 1.073 0.00 0.00 C+0 HETATM 26 O UNK 0 1.895 -1.219 2.393 0.00 0.00 O+0 HETATM 27 C UNK 0 1.776 0.884 0.429 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.611 -0.546 2.962 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.463 0.555 3.339 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.942 1.843 2.953 0.00 0.00 O+0 HETATM 31 H UNK 0 -1.125 -0.219 -2.961 0.00 0.00 H+0 HETATM 32 H UNK 0 0.668 -0.164 -3.013 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.291 -0.163 -4.518 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.874 -4.459 -3.114 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.091 -3.877 -0.121 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.402 -4.102 -1.261 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.346 -5.475 -0.869 0.00 0.00 H+0 HETATM 38 H UNK 0 1.612 -4.209 -2.870 0.00 0.00 H+0 HETATM 39 H UNK 0 1.014 -5.577 -1.946 0.00 0.00 H+0 HETATM 40 H UNK 0 3.268 -2.565 0.688 0.00 0.00 H+0 HETATM 41 H UNK 0 4.192 -1.054 -1.122 0.00 0.00 H+0 HETATM 42 H UNK 0 3.493 1.569 -2.135 0.00 0.00 H+0 HETATM 43 H UNK 0 4.502 1.984 -0.712 0.00 0.00 H+0 HETATM 44 H UNK 0 2.293 3.505 -1.465 0.00 0.00 H+0 HETATM 45 H UNK 0 2.857 3.363 0.215 0.00 0.00 H+0 HETATM 46 H UNK 0 0.791 3.268 1.362 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.235 3.479 -0.074 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.056 3.406 1.764 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.390 -1.552 1.788 0.00 0.00 H+0 HETATM 50 H UNK 0 0.366 -0.457 -0.521 0.00 0.00 H+0 HETATM 51 H UNK 0 0.657 -2.281 1.163 0.00 0.00 H+0 HETATM 52 H UNK 0 1.130 -1.023 2.963 0.00 0.00 H+0 HETATM 53 H UNK 0 2.111 1.182 1.435 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.443 0.417 2.868 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.592 0.541 4.428 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 4 3 1 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 7 4 34 CONECT 6 5 35 36 37 CONECT 7 8 5 38 39 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 12 25 10 40 CONECT 12 11 13 41 CONECT 13 14 27 12 CONECT 14 15 13 42 43 CONECT 15 14 16 44 45 CONECT 16 27 17 15 CONECT 17 18 16 46 47 CONECT 18 19 23 17 CONECT 19 20 18 48 CONECT 20 21 19 30 CONECT 21 20 28 22 CONECT 22 23 21 49 CONECT 23 22 18 24 CONECT 24 23 27 50 25 CONECT 25 11 26 24 51 CONECT 26 25 52 CONECT 27 16 13 24 53 CONECT 28 21 29 CONECT 29 28 30 54 55 CONECT 30 29 20 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 5 CONECT 35 6 CONECT 36 6 CONECT 37 6 CONECT 38 7 CONECT 39 7 CONECT 40 11 CONECT 41 12 CONECT 42 14 CONECT 43 14 CONECT 44 15 CONECT 45 15 CONECT 46 17 CONECT 47 17 CONECT 48 19 CONECT 49 22 CONECT 50 24 CONECT 51 25 CONECT 52 26 CONECT 53 27 CONECT 54 29 CONECT 55 29 MASTER 0 0 0 0 0 0 0 0 55 0 118 0 END SMILES for NP0024762 (2-O-(3'-acetoxyhydroxybutanoyl)lycorine)[H]O[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])=C2C([H])([H])C([H])([H])N3C([H])([H])C4=C([H])C5=C(OC([H])([H])O5)C([H])=C4[C@@]1([H])[C@@]23[H] INCHI for NP0024762 (2-O-(3'-acetoxyhydroxybutanoyl)lycorine)InChI=1S/C22H25NO7/c1-11(29-12(2)24)5-19(25)30-18-6-13-3-4-23-9-14-7-16-17(28-10-27-16)8-15(14)20(21(13)23)22(18)26/h6-8,11,18,20-22,26H,3-5,9-10H2,1-2H3/t11-,18+,20+,21-,22-/m1/s1 3D Structure for NP0024762 (2-O-(3'-acetoxyhydroxybutanoyl)lycorine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H25NO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 415.4420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 415.16310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraen-17-yl (3R)-3-(acetyloxy)butanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraen-17-yl (3R)-3-(acetyloxy)butanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])=C2C([H])([H])C([H])([H])N3C([H])([H])C4=C([H])C5=C(OC([H])([H])O5)C([H])=C4[C@@]1([H])[C@@]23[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H25NO7/c1-11(29-12(2)24)5-19(25)30-18-6-13-3-4-23-9-14-7-16-17(28-10-27-16)8-15(14)20(21(13)23)22(18)26/h6-8,11,18,20-22,26H,3-5,9-10H2,1-2H3/t11-,18+,20+,21-,22-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LTXJALPMKJAESU-HHOLJGRDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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