Showing NP-Card for Astrakurkurone (NP0011018)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 20:47:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:07:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Astrakurkurone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Astrakurkurone is found in Astraeus hygrometricus. It was first documented in 2012 (PMID: 22899612). Based on a literature review very few articles have been published on (3S,6R)-6-[(1S)-1-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]ethyl]-3,6-dimethyloxan-2-one (PMID: 30977280) (PMID: 26883702) (PMID: 26000650). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011018 (Astrakurkurone)Mrv1652307012121353D 84 88 0 0 0 0 999 V2000 6.8100 2.0647 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 1.3064 0.9177 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9422 1.1755 -0.5568 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8802 -0.2734 -0.9970 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6359 -0.9433 -0.4620 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6877 -2.3778 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -0.2236 -0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3579 -0.2530 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -0.7860 -0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2014 -0.7280 1.2137 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7677 -0.7107 1.6832 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0299 -0.7467 0.4151 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2427 -2.1698 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 0.0407 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 0.2903 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 0.5375 -1.9107 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2883 -0.0251 -1.8922 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9138 -0.0089 -0.5506 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0023 1.4310 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 0.3384 -0.8033 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7110 1.6624 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 -0.7789 -1.6692 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9431 -1.6119 -0.9968 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9966 -0.7509 -0.3174 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7732 -0.0671 -1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 0.1937 0.6902 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7554 -0.3750 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9872 1.5693 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 0.1512 0.5865 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2172 1.0851 1.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8298 0.5316 1.7847 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7986 -0.9868 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5959 -0.0231 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2036 -0.3182 2.6087 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 2.1922 2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9293 3.0517 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7629 1.4963 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 1.8707 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 1.8035 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9363 1.5573 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 -0.3467 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 -0.7548 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -3.0008 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -2.8512 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2577 -2.4609 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 0.8470 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 0.7515 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 -0.9855 -2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -0.6553 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -1.8300 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -1.6480 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 0.2031 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -1.6187 2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 0.1529 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -2.8533 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -2.5032 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 -2.3882 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 0.1331 -2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 1.6580 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -0.9989 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 0.6560 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 1.5558 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 1.8907 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 1.9393 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 1.7854 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 2.5005 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 1.7087 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -1.4492 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 -0.4152 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4697 -2.1863 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 -2.3008 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7143 -1.4798 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4691 -0.6701 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 -1.0454 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 -0.9793 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 0.4277 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6362 1.8090 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 2.3765 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7027 1.6555 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6055 -0.8921 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 1.0416 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 2.1072 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 -0.3587 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 1.2818 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 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 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 15 20 1 0 0 0 0 20 21 1 6 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 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 5 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 2 1 0 0 0 0 18 9 1 0 0 0 0 29 20 1 0 0 0 0 18 12 1 0 0 0 0 31 14 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 6 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 6 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 1 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 1 0 0 0 25 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 29 80 1 1 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 M END 3D MOL for NP0011018 (Astrakurkurone)RDKit 3D 84 88 0 0 0 0 0 0 0 0999 V2000 6.8100 2.0647 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 1.3064 0.9177 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9422 1.1755 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 -0.2734 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 -0.9433 -0.4620 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6877 -2.3778 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -0.2236 -0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3579 -0.2530 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -0.7860 -0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2014 -0.7280 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 -0.7107 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -0.7467 0.4151 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2427 -2.1698 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 0.0407 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 0.2903 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 0.5375 -1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 -0.0251 -1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 -0.0089 -0.5506 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0023 1.4310 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 0.3384 -0.8033 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7110 1.6624 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 -0.7789 -1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9431 -1.6119 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9966 -0.7509 -0.3174 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7732 -0.0671 -1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 0.1937 0.6902 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7554 -0.3750 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9872 1.5693 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 0.1512 0.5865 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2172 1.0851 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 0.5316 1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -0.9868 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5959 -0.0231 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2036 -0.3182 2.6087 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 2.1922 2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9293 3.0517 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7629 1.4963 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 1.8707 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 1.8035 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9363 1.5573 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 -0.3467 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 -0.7548 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -3.0008 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -2.8512 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2577 -2.4609 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 0.8470 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 0.7515 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 -0.9855 -2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -0.6553 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -1.8300 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -1.6480 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 0.2031 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -1.6187 2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 0.1529 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -2.8533 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -2.5032 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 -2.3882 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 0.1331 -2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 1.6580 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -0.9989 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 0.6560 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 1.5558 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 1.8907 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 1.9393 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 1.7854 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 2.5005 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 1.7087 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -1.4492 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 -0.4152 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4697 -2.1863 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 -2.3008 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7143 -1.4798 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4691 -0.6701 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 -1.0454 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 -0.9793 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 0.4277 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6362 1.8090 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 2.3765 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7027 1.6555 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6055 -0.8921 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 1.0416 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 2.1072 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 -0.3587 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 1.2818 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 15 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 1 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 5 32 1 0 32 33 1 0 33 34 2 0 33 2 1 0 18 9 1 0 29 20 1 0 18 12 1 0 31 14 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 6 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 6 43 1 0 6 44 1 0 6 45 1 0 7 46 1 6 8 47 1 0 8 48 1 0 8 49 1 0 9 50 1 1 10 51 1 0 10 52 1 0 11 53 1 0 11 54 1 0 13 55 1 0 13 56 1 0 13 57 1 0 16 58 1 0 16 59 1 0 17 60 1 0 17 61 1 0 19 62 1 0 19 63 1 0 19 64 1 0 21 65 1 0 21 66 1 0 21 67 1 0 22 68 1 0 22 69 1 0 23 70 1 0 23 71 1 0 24 72 1 1 25 73 1 0 27 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 28 78 1 0 28 79 1 0 29 80 1 1 30 81 1 0 30 82 1 0 31 83 1 0 31 84 1 0 M END 3D SDF for NP0011018 (Astrakurkurone)Mrv1652307012121353D 84 88 0 0 0 0 999 V2000 6.8100 2.0647 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 1.3064 0.9177 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9422 1.1755 -0.5568 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8802 -0.2734 -0.9970 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6359 -0.9433 -0.4620 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6877 -2.3778 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -0.2236 -0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3579 -0.2530 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -0.7860 -0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2014 -0.7280 1.2137 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7677 -0.7107 1.6832 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0299 -0.7467 0.4151 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2427 -2.1698 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 0.0407 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 0.2903 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 0.5375 -1.9107 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2883 -0.0251 -1.8922 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9138 -0.0089 -0.5506 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0023 1.4310 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 0.3384 -0.8033 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7110 1.6624 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 -0.7789 -1.6692 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9431 -1.6119 -0.9968 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9966 -0.7509 -0.3174 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7732 -0.0671 -1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 0.1937 0.6902 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7554 -0.3750 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9872 1.5693 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 0.1512 0.5865 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2172 1.0851 1.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8298 0.5316 1.7847 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7986 -0.9868 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5959 -0.0231 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2036 -0.3182 2.6087 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 2.1922 2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9293 3.0517 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7629 1.4963 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 1.8707 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 1.8035 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9363 1.5573 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 -0.3467 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 -0.7548 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -3.0008 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -2.8512 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2577 -2.4609 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 0.8470 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 0.7515 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 -0.9855 -2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -0.6553 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -1.8300 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -1.6480 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 0.2031 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -1.6187 2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 0.1529 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -2.8533 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -2.5032 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 -2.3882 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 0.1331 -2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 1.6580 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -0.9989 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 0.6560 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 1.5558 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 1.8907 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 1.9393 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 1.7854 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 2.5005 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 1.7087 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -1.4492 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 -0.4152 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4697 -2.1863 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 -2.3008 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7143 -1.4798 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4691 -0.6701 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 -1.0454 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 -0.9793 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 0.4277 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6362 1.8090 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 2.3765 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7027 1.6555 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6055 -0.8921 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 1.0416 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 2.1072 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 -0.3587 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 1.2818 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 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 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 15 20 1 0 0 0 0 20 21 1 6 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 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 5 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 2 1 0 0 0 0 18 9 1 0 0 0 0 29 20 1 0 0 0 0 18 12 1 0 0 0 0 31 14 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 6 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 6 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 1 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 1 0 0 0 25 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 29 80 1 1 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 M END > <DATABASE_ID> NP0011018 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H50O3/c1-19-11-18-31(8,34-26(19)33)20(2)21-12-16-30(7)23-9-10-24-27(3,4)25(32)14-15-28(24,5)22(23)13-17-29(21,30)6/h19-21,24-25,32H,9-18H2,1-8H3/t19-,20-,21+,24-,25-,28+,29+,30-,31+/m0/s1 > <INCHI_KEY> YSVFUMBQSKJOIN-VKPGBLCESA-N > <FORMULA> C31H50O3 > <MOLECULAR_WEIGHT> 470.738 > <EXACT_MASS> 470.37599547 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 57.168059421033696 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6R)-6-[(1S)-1-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-3,6-dimethyloxan-2-one > <ALOGPS_LOGP> 6.75 > <JCHEM_LOGP> 6.684260415333332 > <ALOGPS_LOGS> -5.63 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.553786825962863 > <JCHEM_PKA_STRONGEST_BASIC> -0.8069734139797243 > <JCHEM_POLAR_SURFACE_AREA> 46.53 > <JCHEM_REFRACTIVITY> 138.12449999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.09e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6R)-6-[(1S)-1-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-3,6-dimethyloxan-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011018 (Astrakurkurone)RDKit 3D 84 88 0 0 0 0 0 0 0 0999 V2000 6.8100 2.0647 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 1.3064 0.9177 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9422 1.1755 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 -0.2734 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 -0.9433 -0.4620 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6877 -2.3778 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -0.2236 -0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3579 -0.2530 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -0.7860 -0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2014 -0.7280 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 -0.7107 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -0.7467 0.4151 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2427 -2.1698 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 0.0407 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 0.2903 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 0.5375 -1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 -0.0251 -1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 -0.0089 -0.5506 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0023 1.4310 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 0.3384 -0.8033 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7110 1.6624 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 -0.7789 -1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9431 -1.6119 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9966 -0.7509 -0.3174 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7732 -0.0671 -1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 0.1937 0.6902 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7554 -0.3750 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9872 1.5693 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 0.1512 0.5865 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2172 1.0851 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 0.5316 1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -0.9868 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5959 -0.0231 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2036 -0.3182 2.6087 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 2.1922 2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9293 3.0517 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7629 1.4963 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 1.8707 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 1.8035 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9363 1.5573 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 -0.3467 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 -0.7548 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -3.0008 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -2.8512 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2577 -2.4609 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 0.8470 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 0.7515 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 -0.9855 -2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -0.6553 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -1.8300 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -1.6480 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 0.2031 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -1.6187 2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 0.1529 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -2.8533 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -2.5032 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 -2.3882 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 0.1331 -2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 1.6580 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -0.9989 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 0.6560 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 1.5558 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 1.8907 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 1.9393 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 1.7854 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 2.5005 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 1.7087 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -1.4492 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 -0.4152 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4697 -2.1863 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 -2.3008 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7143 -1.4798 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4691 -0.6701 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 -1.0454 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 -0.9793 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 0.4277 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6362 1.8090 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 2.3765 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7027 1.6555 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6055 -0.8921 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 1.0416 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 2.1072 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 -0.3587 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 1.2818 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 15 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 1 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 5 32 1 0 32 33 1 0 33 34 2 0 33 2 1 0 18 9 1 0 29 20 1 0 18 12 1 0 31 14 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 6 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 6 43 1 0 6 44 1 0 6 45 1 0 7 46 1 6 8 47 1 0 8 48 1 0 8 49 1 0 9 50 1 1 10 51 1 0 10 52 1 0 11 53 1 0 11 54 1 0 13 55 1 0 13 56 1 0 13 57 1 0 16 58 1 0 16 59 1 0 17 60 1 0 17 61 1 0 19 62 1 0 19 63 1 0 19 64 1 0 21 65 1 0 21 66 1 0 21 67 1 0 22 68 1 0 22 69 1 0 23 70 1 0 23 71 1 0 24 72 1 1 25 73 1 0 27 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 28 78 1 0 28 79 1 0 29 80 1 1 30 81 1 0 30 82 1 0 31 83 1 0 31 84 1 0 M END PDB for NP0011018 (Astrakurkurone)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 6.810 2.065 1.590 0.00 0.00 C+0 HETATM 2 C UNK 0 5.686 1.306 0.918 0.00 0.00 C+0 HETATM 3 C UNK 0 5.942 1.176 -0.557 0.00 0.00 C+0 HETATM 4 C UNK 0 5.880 -0.273 -0.997 0.00 0.00 C+0 HETATM 5 C UNK 0 4.636 -0.943 -0.462 0.00 0.00 C+0 HETATM 6 C UNK 0 4.688 -2.378 -0.947 0.00 0.00 C+0 HETATM 7 C UNK 0 3.416 -0.224 -0.904 0.00 0.00 C+0 HETATM 8 C UNK 0 3.358 -0.253 -2.407 0.00 0.00 C+0 HETATM 9 C UNK 0 2.144 -0.786 -0.332 0.00 0.00 C+0 HETATM 10 C UNK 0 2.201 -0.728 1.214 0.00 0.00 C+0 HETATM 11 C UNK 0 0.768 -0.711 1.683 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.030 -0.747 0.415 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.243 -2.170 0.034 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.273 0.041 0.479 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.872 0.290 -0.680 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.113 0.538 -1.911 0.00 0.00 C+0 HETATM 17 C UNK 0 0.288 -0.025 -1.892 0.00 0.00 C+0 HETATM 18 C UNK 0 0.914 -0.009 -0.551 0.00 0.00 C+0 HETATM 19 C UNK 0 1.002 1.431 -0.099 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.383 0.338 -0.803 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.711 1.662 -1.405 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.884 -0.779 -1.669 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.943 -1.612 -0.997 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.997 -0.751 -0.317 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.773 -0.067 -1.282 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.402 0.194 0.690 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.755 -0.375 2.074 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.987 1.569 0.628 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.913 0.151 0.587 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.217 1.085 1.535 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.830 0.532 1.785 0.00 0.00 C+0 HETATM 32 O UNK 0 4.799 -0.987 0.943 0.00 0.00 O+0 HETATM 33 C UNK 0 5.596 -0.023 1.552 0.00 0.00 C+0 HETATM 34 O UNK 0 6.204 -0.318 2.609 0.00 0.00 O+0 HETATM 35 H UNK 0 6.579 2.192 2.666 0.00 0.00 H+0 HETATM 36 H UNK 0 6.929 3.052 1.083 0.00 0.00 H+0 HETATM 37 H UNK 0 7.763 1.496 1.471 0.00 0.00 H+0 HETATM 38 H UNK 0 4.741 1.871 1.134 0.00 0.00 H+0 HETATM 39 H UNK 0 5.203 1.804 -1.087 0.00 0.00 H+0 HETATM 40 H UNK 0 6.936 1.557 -0.791 0.00 0.00 H+0 HETATM 41 H UNK 0 6.019 -0.347 -2.064 0.00 0.00 H+0 HETATM 42 H UNK 0 6.780 -0.755 -0.494 0.00 0.00 H+0 HETATM 43 H UNK 0 5.298 -3.001 -0.228 0.00 0.00 H+0 HETATM 44 H UNK 0 3.709 -2.851 -0.998 0.00 0.00 H+0 HETATM 45 H UNK 0 5.258 -2.461 -1.917 0.00 0.00 H+0 HETATM 46 H UNK 0 3.460 0.847 -0.614 0.00 0.00 H+0 HETATM 47 H UNK 0 3.232 0.752 -2.863 0.00 0.00 H+0 HETATM 48 H UNK 0 2.572 -0.986 -2.723 0.00 0.00 H+0 HETATM 49 H UNK 0 4.281 -0.655 -2.893 0.00 0.00 H+0 HETATM 50 H UNK 0 1.995 -1.830 -0.599 0.00 0.00 H+0 HETATM 51 H UNK 0 2.662 -1.648 1.619 0.00 0.00 H+0 HETATM 52 H UNK 0 2.675 0.203 1.555 0.00 0.00 H+0 HETATM 53 H UNK 0 0.505 -1.619 2.279 0.00 0.00 H+0 HETATM 54 H UNK 0 0.530 0.153 2.317 0.00 0.00 H+0 HETATM 55 H UNK 0 0.551 -2.853 0.451 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.215 -2.503 0.494 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.321 -2.388 -1.028 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.680 0.133 -2.774 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.085 1.658 -2.054 0.00 0.00 H+0 HETATM 60 H UNK 0 0.233 -0.999 -2.403 0.00 0.00 H+0 HETATM 61 H UNK 0 0.869 0.656 -2.555 0.00 0.00 H+0 HETATM 62 H UNK 0 1.273 1.556 0.946 0.00 0.00 H+0 HETATM 63 H UNK 0 0.002 1.891 -0.331 0.00 0.00 H+0 HETATM 64 H UNK 0 1.712 1.939 -0.806 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.779 1.785 -1.670 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.301 2.501 -0.815 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.164 1.709 -2.393 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.028 -1.449 -1.891 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.256 -0.415 -2.660 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.470 -2.186 -1.784 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.534 -2.301 -0.254 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.714 -1.480 0.147 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.469 -0.670 -1.647 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.960 -1.045 2.442 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.684 -0.979 2.025 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.931 0.428 2.806 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.636 1.809 1.522 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.226 2.377 0.612 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.703 1.656 -0.242 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.606 -0.892 0.898 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.781 1.042 2.505 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.107 2.107 1.176 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.955 -0.359 2.427 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.167 1.282 2.259 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 33 38 CONECT 3 2 4 39 40 CONECT 4 3 5 41 42 CONECT 5 4 6 7 32 CONECT 6 5 43 44 45 CONECT 7 5 8 9 46 CONECT 8 7 47 48 49 CONECT 9 7 10 18 50 CONECT 10 9 11 51 52 CONECT 11 10 12 53 54 CONECT 12 11 13 14 18 CONECT 13 12 55 56 57 CONECT 14 12 15 31 CONECT 15 14 16 20 CONECT 16 15 17 58 59 CONECT 17 16 18 60 61 CONECT 18 17 19 9 12 CONECT 19 18 62 63 64 CONECT 20 15 21 22 29 CONECT 21 20 65 66 67 CONECT 22 20 23 68 69 CONECT 23 22 24 70 71 CONECT 24 23 25 26 72 CONECT 25 24 73 CONECT 26 24 27 28 29 CONECT 27 26 74 75 76 CONECT 28 26 77 78 79 CONECT 29 26 30 20 80 CONECT 30 29 31 81 82 CONECT 31 30 14 83 84 CONECT 32 5 33 CONECT 33 32 34 2 CONECT 34 33 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 3 CONECT 40 3 CONECT 41 4 CONECT 42 4 CONECT 43 6 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 8 CONECT 48 8 CONECT 49 8 CONECT 50 9 CONECT 51 10 CONECT 52 10 CONECT 53 11 CONECT 54 11 CONECT 55 13 CONECT 56 13 CONECT 57 13 CONECT 58 16 CONECT 59 16 CONECT 60 17 CONECT 61 17 CONECT 62 19 CONECT 63 19 CONECT 64 19 CONECT 65 21 CONECT 66 21 CONECT 67 21 CONECT 68 22 CONECT 69 22 CONECT 70 23 CONECT 71 23 CONECT 72 24 CONECT 73 25 CONECT 74 27 CONECT 75 27 CONECT 76 27 CONECT 77 28 CONECT 78 28 CONECT 79 28 CONECT 80 29 CONECT 81 30 CONECT 82 30 CONECT 83 31 CONECT 84 31 MASTER 0 0 0 0 0 0 0 0 84 0 176 0 END SMILES for NP0011018 (Astrakurkurone)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0011018 (Astrakurkurone)InChI=1S/C31H50O3/c1-19-11-18-31(8,34-26(19)33)20(2)21-12-16-30(7)23-9-10-24-27(3,4)25(32)14-15-28(24,5)22(23)13-17-29(21,30)6/h19-21,24-25,32H,9-18H2,1-8H3/t19-,20-,21+,24-,25-,28+,29+,30-,31+/m0/s1 3D Structure for NP0011018 (Astrakurkurone) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H50O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 470.7380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 470.37600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6R)-6-[(1S)-1-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-3,6-dimethyloxan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6R)-6-[(1S)-1-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-3,6-dimethyloxan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)[C@@]1(C)CC[C@H](C)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H50O3/c1-19-11-18-31(8,34-26(19)33)20(2)21-12-16-30(7)23-9-10-24-27(3,4)25(32)14-15-28(24,5)22(23)13-17-29(21,30)6/h19-21,24-25,32H,9-18H2,1-8H3/t19-,20-,21+,24-,25-,28+,29+,30-,31+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YSVFUMBQSKJOIN-VKPGBLCESA-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 | NPA016950 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438299 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587813 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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