Showing NP-Card for Schizine A (NP0014148)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:23:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:16:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014148 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Schizine A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Schizine A is found in Schizophyllum commune. It was first documented in 2015 (PMID: 25951057). Based on a literature review very few articles have been published on Schizine A. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014148 (Schizine A)Mrv1652306242119533D 55 60 0 0 0 0 999 V2000 -3.2790 -2.1250 -1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -2.0046 -0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2931 -3.2183 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 -2.1588 -1.2431 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0781 -0.8871 -1.5818 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2950 -1.2064 -1.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 -0.2715 -1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -0.3129 -1.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 0.7911 -0.4844 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7340 0.5884 0.8417 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2102 0.5853 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -0.6033 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -0.6452 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9315 0.5177 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 1.7213 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 1.7545 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.9052 -0.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 0.2012 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 0.4596 -0.2184 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3793 1.1112 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 0.6488 -2.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 2.4446 -0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 2.7937 0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3039 3.6702 0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 3.0185 1.5566 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2142 1.5777 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 0.5407 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -0.7964 1.0959 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2237 -0.8223 0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7714 1.4846 0.8856 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9224 -2.0650 -2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 -3.1533 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -1.4553 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 -3.2635 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -3.1012 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -4.1237 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 -2.7754 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -2.7354 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -0.6272 -2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 1.7929 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 1.4311 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 -0.3625 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -1.5307 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7080 -1.6105 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0047 0.4538 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 2.6195 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 2.6797 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 3.0994 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 3.2869 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 3.4333 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 0.6555 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -1.3276 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 -1.3592 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -1.1051 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 1.3810 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 29 2 1 0 0 0 0 18 5 1 0 0 0 0 29 19 1 0 0 0 0 16 11 1 0 0 0 0 30 19 1 0 0 0 0 30 23 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 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 6 0 0 0 9 40 1 6 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 23 48 1 6 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 1 0 0 0 30 55 1 1 0 0 0 M END 3D MOL for NP0014148 (Schizine A)RDKit 3D 55 60 0 0 0 0 0 0 0 0999 V2000 -3.2790 -2.1250 -1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -2.0046 -0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2931 -3.2183 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 -2.1588 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 -0.8871 -1.5818 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2950 -1.2064 -1.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 -0.2715 -1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -0.3129 -1.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 0.7911 -0.4844 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7340 0.5884 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 0.5853 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -0.6033 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -0.6452 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9315 0.5177 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 1.7213 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 1.7545 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.9052 -0.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 0.2012 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 0.4596 -0.2184 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3793 1.1112 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 0.6488 -2.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 2.4446 -0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 2.7937 0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3039 3.6702 0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 3.0185 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 1.5777 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 0.5407 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -0.7964 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -0.8223 0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7714 1.4846 0.8856 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9224 -2.0650 -2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 -3.1533 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -1.4553 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 -3.2635 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -3.1012 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -4.1237 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 -2.7754 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -2.7354 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -0.6272 -2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 1.7929 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 1.4311 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 -0.3625 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -1.5307 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7080 -1.6105 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0047 0.4538 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 2.6195 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 2.6797 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 3.0994 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 3.2869 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 3.4333 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 0.6555 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -1.3276 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 -1.3592 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -1.1051 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 1.3810 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 9 17 1 0 17 18 2 0 18 19 1 0 19 20 1 6 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 26 30 1 0 29 2 1 0 18 5 1 0 29 19 1 0 16 11 1 0 30 19 1 0 30 23 1 0 1 31 1 0 1 32 1 0 1 33 1 0 3 34 1 0 3 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 5 39 1 6 9 40 1 6 10 41 1 0 10 42 1 0 12 43 1 0 13 44 1 0 14 45 1 0 15 46 1 0 16 47 1 0 23 48 1 6 25 49 1 0 25 50 1 0 27 51 1 0 28 52 1 0 28 53 1 0 29 54 1 1 30 55 1 1 M END 3D SDF for NP0014148 (Schizine A)Mrv1652306242119533D 55 60 0 0 0 0 999 V2000 -3.2790 -2.1250 -1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -2.0046 -0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2931 -3.2183 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 -2.1588 -1.2431 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0781 -0.8871 -1.5818 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2950 -1.2064 -1.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 -0.2715 -1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -0.3129 -1.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 0.7911 -0.4844 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7340 0.5884 0.8417 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2102 0.5853 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -0.6033 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -0.6452 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9315 0.5177 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 1.7213 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 1.7545 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.9052 -0.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 0.2012 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 0.4596 -0.2184 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3793 1.1112 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 0.6488 -2.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 2.4446 -0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 2.7937 0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3039 3.6702 0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 3.0185 1.5566 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2142 1.5777 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 0.5407 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -0.7964 1.0959 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2237 -0.8223 0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7714 1.4846 0.8856 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9224 -2.0650 -2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 -3.1533 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -1.4553 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 -3.2635 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -3.1012 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -4.1237 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 -2.7754 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -2.7354 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -0.6272 -2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 1.7929 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 1.4311 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 -0.3625 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -1.5307 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7080 -1.6105 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0047 0.4538 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 2.6195 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 2.6797 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 3.0994 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 3.2869 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 3.4333 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 0.6555 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -1.3276 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 -1.3592 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -1.1051 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 1.3810 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 29 2 1 0 0 0 0 18 5 1 0 0 0 0 29 19 1 0 0 0 0 16 11 1 0 0 0 0 30 19 1 0 0 0 0 30 23 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 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 6 0 0 0 9 40 1 6 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 23 48 1 6 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 1 0 0 0 30 55 1 1 0 0 0 M END > <DATABASE_ID> NP0014148 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N=C2[C@@]([H])(OC1=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C3C([H])([H])O[C@]4([H])OC(=O)[C@]21[C@]34[H] > <INCHI_IDENTIFIER> InChI=1S/C24H25NO5/c1-23(2)11-16-19(25-15(20(26)29-16)10-13-6-4-3-5-7-13)24-17(23)9-8-14-12-28-21(18(14)24)30-22(24)27/h3-8,15-18,21H,9-12H2,1-2H3/t15-,16-,17-,18+,21+,24+/m0/s1 > <INCHI_KEY> RBSOENWVDSWYOE-ZNWKUMHUSA-N > <FORMULA> C24H25NO5 > <MOLECULAR_WEIGHT> 407.466 > <EXACT_MASS> 407.173272909 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 55 > <JCHEM_AVERAGE_POLARIZABILITY> 42.637551674798154 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,4S,7S,10S,16R,19S)-4-benzyl-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,12-diene-5,18-dione > <ALOGPS_LOGP> 3.63 > <JCHEM_LOGP> 3.6877635756666662 > <ALOGPS_LOGS> -4.69 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> 1.7729644133788538 > <JCHEM_POLAR_SURFACE_AREA> 74.19 > <JCHEM_REFRACTIVITY> 107.8199 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.28e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,4S,7S,10S,16R,19S)-4-benzyl-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,12-diene-5,18-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014148 (Schizine A)RDKit 3D 55 60 0 0 0 0 0 0 0 0999 V2000 -3.2790 -2.1250 -1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -2.0046 -0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2931 -3.2183 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 -2.1588 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 -0.8871 -1.5818 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2950 -1.2064 -1.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 -0.2715 -1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -0.3129 -1.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 0.7911 -0.4844 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7340 0.5884 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 0.5853 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -0.6033 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -0.6452 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9315 0.5177 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 1.7213 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 1.7545 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.9052 -0.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 0.2012 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 0.4596 -0.2184 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3793 1.1112 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 0.6488 -2.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 2.4446 -0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 2.7937 0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3039 3.6702 0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 3.0185 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 1.5777 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 0.5407 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -0.7964 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -0.8223 0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7714 1.4846 0.8856 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9224 -2.0650 -2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 -3.1533 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -1.4553 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 -3.2635 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -3.1012 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -4.1237 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 -2.7754 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -2.7354 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -0.6272 -2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 1.7929 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 1.4311 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 -0.3625 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -1.5307 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7080 -1.6105 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0047 0.4538 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 2.6195 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 2.6797 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 3.0994 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 3.2869 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 3.4333 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 0.6555 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -1.3276 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 -1.3592 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -1.1051 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 1.3810 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 9 17 1 0 17 18 2 0 18 19 1 0 19 20 1 6 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 26 30 1 0 29 2 1 0 18 5 1 0 29 19 1 0 16 11 1 0 30 19 1 0 30 23 1 0 1 31 1 0 1 32 1 0 1 33 1 0 3 34 1 0 3 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 5 39 1 6 9 40 1 6 10 41 1 0 10 42 1 0 12 43 1 0 13 44 1 0 14 45 1 0 15 46 1 0 16 47 1 0 23 48 1 6 25 49 1 0 25 50 1 0 27 51 1 0 28 52 1 0 28 53 1 0 29 54 1 1 30 55 1 1 M END PDB for NP0014148 (Schizine A)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -3.279 -2.125 -1.582 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.144 -2.005 -0.620 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.293 -3.218 0.330 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.797 -2.159 -1.243 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.078 -0.887 -1.582 0.00 0.00 C+0 HETATM 6 O UNK 0 1.295 -1.206 -1.685 0.00 0.00 O+0 HETATM 7 C UNK 0 2.298 -0.272 -1.442 0.00 0.00 C+0 HETATM 8 O UNK 0 3.411 -0.313 -1.999 0.00 0.00 O+0 HETATM 9 C UNK 0 1.991 0.791 -0.484 0.00 0.00 C+0 HETATM 10 C UNK 0 2.734 0.588 0.842 0.00 0.00 C+0 HETATM 11 C UNK 0 4.210 0.585 0.624 0.00 0.00 C+0 HETATM 12 C UNK 0 4.857 -0.603 0.359 0.00 0.00 C+0 HETATM 13 C UNK 0 6.222 -0.645 0.152 0.00 0.00 C+0 HETATM 14 C UNK 0 6.931 0.518 0.215 0.00 0.00 C+0 HETATM 15 C UNK 0 6.314 1.721 0.478 0.00 0.00 C+0 HETATM 16 C UNK 0 4.954 1.755 0.682 0.00 0.00 C+0 HETATM 17 N UNK 0 0.625 0.905 -0.187 0.00 0.00 N+0 HETATM 18 C UNK 0 -0.292 0.201 -0.640 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.712 0.460 -0.218 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.379 1.111 -1.310 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.753 0.649 -2.405 0.00 0.00 O+0 HETATM 22 O UNK 0 -2.576 2.445 -0.968 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.721 2.794 0.117 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.304 3.670 0.994 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.408 3.018 1.557 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.214 1.578 1.320 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.997 0.541 1.410 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.488 -0.796 1.096 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.224 -0.822 0.319 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.771 1.485 0.886 0.00 0.00 C+0 HETATM 31 H UNK 0 -2.922 -2.065 -2.655 0.00 0.00 H+0 HETATM 32 H UNK 0 -3.760 -3.153 -1.567 0.00 0.00 H+0 HETATM 33 H UNK 0 -4.140 -1.455 -1.390 0.00 0.00 H+0 HETATM 34 H UNK 0 -3.367 -3.264 0.659 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.612 -3.101 1.182 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.117 -4.124 -0.272 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.869 -2.775 -2.162 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.115 -2.735 -0.559 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.389 -0.627 -2.635 0.00 0.00 H+0 HETATM 40 H UNK 0 2.344 1.793 -0.850 0.00 0.00 H+0 HETATM 41 H UNK 0 2.528 1.431 1.532 0.00 0.00 H+0 HETATM 42 H UNK 0 2.430 -0.363 1.287 0.00 0.00 H+0 HETATM 43 H UNK 0 4.279 -1.531 0.311 0.00 0.00 H+0 HETATM 44 H UNK 0 6.708 -1.611 -0.057 0.00 0.00 H+0 HETATM 45 H UNK 0 8.005 0.454 0.048 0.00 0.00 H+0 HETATM 46 H UNK 0 6.912 2.619 0.519 0.00 0.00 H+0 HETATM 47 H UNK 0 4.421 2.680 0.893 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.726 3.099 -0.179 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.439 3.287 2.631 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.301 3.433 1.034 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.035 0.656 1.719 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.412 -1.328 2.097 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.341 -1.359 0.611 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.428 -1.105 1.105 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.065 1.381 1.685 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 1 3 4 29 CONECT 3 2 34 35 36 CONECT 4 2 5 37 38 CONECT 5 4 6 18 39 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 40 CONECT 10 9 11 41 42 CONECT 11 10 12 16 CONECT 12 11 13 43 CONECT 13 12 14 44 CONECT 14 13 15 45 CONECT 15 14 16 46 CONECT 16 15 11 47 CONECT 17 9 18 CONECT 18 17 19 5 CONECT 19 18 20 29 30 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 30 48 CONECT 24 23 25 CONECT 25 24 26 49 50 CONECT 26 25 27 30 CONECT 27 26 28 51 CONECT 28 27 29 52 53 CONECT 29 28 2 19 54 CONECT 30 26 19 23 55 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 3 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 4 CONECT 39 5 CONECT 40 9 CONECT 41 10 CONECT 42 10 CONECT 43 12 CONECT 44 13 CONECT 45 14 CONECT 46 15 CONECT 47 16 CONECT 48 23 CONECT 49 25 CONECT 50 25 CONECT 51 27 CONECT 52 28 CONECT 53 28 CONECT 54 29 CONECT 55 30 MASTER 0 0 0 0 0 0 0 0 55 0 120 0 END SMILES for NP0014148 (Schizine A)[H]C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N=C2[C@@]([H])(OC1=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C3C([H])([H])O[C@]4([H])OC(=O)[C@]21[C@]34[H] INCHI for NP0014148 (Schizine A)InChI=1S/C24H25NO5/c1-23(2)11-16-19(25-15(20(26)29-16)10-13-6-4-3-5-7-13)24-17(23)9-8-14-12-28-21(18(14)24)30-22(24)27/h3-8,15-18,21H,9-12H2,1-2H3/t15-,16-,17-,18+,21+,24+/m0/s1 3D Structure for NP0014148 (Schizine A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C24H25NO5 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 407.4660 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 407.17327 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,4S,7S,10S,16R,19S)-4-benzyl-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,12-diene-5,18-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,4S,7S,10S,16R,19S)-4-benzyl-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,12-diene-5,18-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1(C)C[C@@H]2OC(=O)[C@H](CC3=CC=CC=C3)N=C2[C@]23[C@H]4C(OCC4=CC[C@@H]12)OC3=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H25NO5/c1-23(2)11-16-19(25-15(20(26)29-16)10-13-6-4-3-5-7-13)24-17(23)9-8-14-12-28-21(18(14)24)30-22(24)27/h3-8,15-18,21H,9-12H2,1-2H3/t15-,16-,17-,18+,21?,24+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RBSOENWVDSWYOE-ZNWKUMHUSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA007630 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58859224 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 122179282 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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