Showing NP-Card for Capsicosin (NP0046152)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-03-17 19:49:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-03-17 19:49:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0046152 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Capsicosin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Capsicosin belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Capsicosin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, capsicosin has been detected, but not quantified in, several different foods, such as green bell peppers, red bell peppers, italian sweet red peppers, herbs and spices, and pepper (c. Annuum). It was first documented in 2000 (PMID: 11413487). This could make capsicosin a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0046152 (Capsicosin)Mrv0541 05061305532D 86 96 0 0 0 0 999 V2000 4.3030 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3337 -3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6640 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6326 1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2655 5.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6560 -0.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2448 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0438 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3319 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7215 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0743 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5276 -3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2507 -2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6282 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9984 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 -2.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1793 2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7188 5.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1093 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7915 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4971 0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0648 -3.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5496 3.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5424 5.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9329 -0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1618 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0962 4.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9957 4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7740 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2726 3.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6254 3.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4037 -0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0159 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3207 0.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3862 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7085 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8849 2.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9024 3.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8018 3.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5801 -0.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5146 1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8804 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3512 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4562 1.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4419 5.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8324 -0.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0684 0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4140 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0815 -4.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3732 3.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9127 6.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3032 0.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9854 1.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4665 4.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8193 4.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5976 0.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3111 4.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3973 3.5653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8570 -1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4693 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -2.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3557 2.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3485 4.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7390 -1.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9679 0.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1268 0.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6910 1.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2098 -1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0788 3.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4315 3.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 20 1 1 0 0 0 0 20 7 1 0 0 0 0 20 19 1 0 0 0 0 21 2 1 0 0 0 0 22 5 1 0 0 0 0 22 11 1 0 0 0 0 23 6 1 0 0 0 0 24 8 1 0 0 0 0 24 23 1 0 0 0 0 25 12 1 0 0 0 0 25 23 1 0 0 0 0 26 13 1 0 0 0 0 27 11 1 0 0 0 0 27 26 1 0 0 0 0 28 12 1 0 0 0 0 29 14 1 0 0 0 0 30 15 1 0 0 0 0 31 16 1 0 0 0 0 32 17 1 0 0 0 0 33 18 1 0 0 0 0 34 21 1 0 0 0 0 34 28 1 0 0 0 0 35 29 1 0 0 0 0 36 30 1 0 0 0 0 37 31 1 0 0 0 0 38 32 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 44 41 1 0 0 0 0 46 33 1 0 0 0 0 46 41 1 0 0 0 0 47 37 1 0 0 0 0 47 45 1 0 0 0 0 48 38 1 0 0 0 0 49 48 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 54 49 1 0 0 0 0 55 3 1 0 0 0 0 55 9 1 0 0 0 0 55 25 1 0 0 0 0 55 34 1 0 0 0 0 56 4 1 0 0 0 0 56 13 1 0 0 0 0 56 22 1 0 0 0 0 56 24 1 0 0 0 0 57 10 1 0 0 0 0 57 21 1 0 0 0 0 58 14 1 0 0 0 0 59 15 1 0 0 0 0 60 16 1 0 0 0 0 61 17 1 0 0 0 0 62 18 1 0 0 0 0 63 26 1 0 0 0 0 64 35 1 0 0 0 0 65 36 1 0 0 0 0 66 37 1 0 0 0 0 67 38 1 0 0 0 0 68 39 1 0 0 0 0 69 40 1 0 0 0 0 70 41 1 0 0 0 0 71 42 1 0 0 0 0 72 43 1 0 0 0 0 73 44 1 0 0 0 0 74 45 1 0 0 0 0 75 19 1 0 0 0 0 75 57 1 0 0 0 0 76 27 1 0 0 0 0 76 53 1 0 0 0 0 77 29 1 0 0 0 0 77 50 1 0 0 0 0 78 30 1 0 0 0 0 78 51 1 0 0 0 0 79 31 1 0 0 0 0 79 53 1 0 0 0 0 80 32 1 0 0 0 0 80 54 1 0 0 0 0 81 33 1 0 0 0 0 81 52 1 0 0 0 0 82 46 1 0 0 0 0 82 54 1 0 0 0 0 83 47 1 0 0 0 0 83 52 1 0 0 0 0 84 48 1 0 0 0 0 84 50 1 0 0 0 0 85 49 1 0 0 0 0 85 51 1 0 0 0 0 86 28 1 0 0 0 0 86 57 1 0 0 0 0 M END 3D SDF for NP0046152 (Capsicosin)Mrv0541 05061305532D 86 96 0 0 0 0 999 V2000 4.3030 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3337 -3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6640 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6326 1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2655 5.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6560 -0.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2448 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0438 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3319 -3.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7215 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0743 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5276 -3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2507 -2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6282 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9984 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 -2.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1793 2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7188 5.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1093 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7915 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4971 0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0648 -3.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5496 3.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5424 5.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9329 -0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1618 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0962 4.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9957 4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7740 0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2726 3.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6254 3.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4037 -0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0159 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3207 0.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3862 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7085 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8849 2.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9024 3.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8018 3.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5801 -0.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5146 1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8804 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3512 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4562 1.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4419 5.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8324 -0.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0684 0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4140 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0815 -4.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3732 3.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9127 6.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3032 0.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9854 1.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4665 4.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8193 4.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5976 0.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3111 4.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3973 3.5653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8570 -1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4693 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -2.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3557 2.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3485 4.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7390 -1.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9679 0.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1268 0.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6910 1.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2098 -1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0788 3.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4315 3.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 20 1 1 0 0 0 0 20 7 1 0 0 0 0 20 19 1 0 0 0 0 21 2 1 0 0 0 0 22 5 1 0 0 0 0 22 11 1 0 0 0 0 23 6 1 0 0 0 0 24 8 1 0 0 0 0 24 23 1 0 0 0 0 25 12 1 0 0 0 0 25 23 1 0 0 0 0 26 13 1 0 0 0 0 27 11 1 0 0 0 0 27 26 1 0 0 0 0 28 12 1 0 0 0 0 29 14 1 0 0 0 0 30 15 1 0 0 0 0 31 16 1 0 0 0 0 32 17 1 0 0 0 0 33 18 1 0 0 0 0 34 21 1 0 0 0 0 34 28 1 0 0 0 0 35 29 1 0 0 0 0 36 30 1 0 0 0 0 37 31 1 0 0 0 0 38 32 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 44 41 1 0 0 0 0 46 33 1 0 0 0 0 46 41 1 0 0 0 0 47 37 1 0 0 0 0 47 45 1 0 0 0 0 48 38 1 0 0 0 0 49 48 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 54 49 1 0 0 0 0 55 3 1 0 0 0 0 55 9 1 0 0 0 0 55 25 1 0 0 0 0 55 34 1 0 0 0 0 56 4 1 0 0 0 0 56 13 1 0 0 0 0 56 22 1 0 0 0 0 56 24 1 0 0 0 0 57 10 1 0 0 0 0 57 21 1 0 0 0 0 58 14 1 0 0 0 0 59 15 1 0 0 0 0 60 16 1 0 0 0 0 61 17 1 0 0 0 0 62 18 1 0 0 0 0 63 26 1 0 0 0 0 64 35 1 0 0 0 0 65 36 1 0 0 0 0 66 37 1 0 0 0 0 67 38 1 0 0 0 0 68 39 1 0 0 0 0 69 40 1 0 0 0 0 70 41 1 0 0 0 0 71 42 1 0 0 0 0 72 43 1 0 0 0 0 73 44 1 0 0 0 0 74 45 1 0 0 0 0 75 19 1 0 0 0 0 75 57 1 0 0 0 0 76 27 1 0 0 0 0 76 53 1 0 0 0 0 77 29 1 0 0 0 0 77 50 1 0 0 0 0 78 30 1 0 0 0 0 78 51 1 0 0 0 0 79 31 1 0 0 0 0 79 53 1 0 0 0 0 80 32 1 0 0 0 0 80 54 1 0 0 0 0 81 33 1 0 0 0 0 81 52 1 0 0 0 0 82 46 1 0 0 0 0 82 54 1 0 0 0 0 83 47 1 0 0 0 0 83 52 1 0 0 0 0 84 48 1 0 0 0 0 84 50 1 0 0 0 0 85 49 1 0 0 0 0 85 51 1 0 0 0 0 86 28 1 0 0 0 0 86 57 1 0 0 0 0 M END > <DATABASE_ID> NP0046152 > <DATABASE_NAME> NP-MRD > <SMILES> CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 > <INCHI_IDENTIFIER> InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3 > <INCHI_KEY> RZWGPDBWOSUYCQ-UHFFFAOYSA-N > <FORMULA> C57H94O29 > <MOLECULAR_WEIGHT> 1243.3389 > <EXACT_MASS> 1242.588077046 > <JCHEM_ACCEPTOR_COUNT> 29 > <JCHEM_AVERAGE_POLARIZABILITY> 128.6565838247654 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> -1.02 > <JCHEM_LOGP> -4.596196899999998 > <ALOGPS_LOGS> -2.10 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.086049918911382 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.675276172507786 > <JCHEM_PKA_STRONGEST_BASIC> -3.655542498536981 > <JCHEM_POLAR_SURFACE_AREA> 454.67000000000024 > <JCHEM_REFRACTIVITY> 282.8439 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.88e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0046152 (Capsicosin)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 8.032 -6.133 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 13.454 -7.990 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 15.746 -7.289 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 20.498 -7.100 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 21.034 -3.061 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 19.497 -3.150 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.528 -7.075 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 18.960 -7.189 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 17.423 -7.279 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.047 -6.825 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 23.418 -4.258 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 16.173 -3.533 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 22.035 -7.010 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 42.248 3.518 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 34.096 11.059 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 25.491 -0.130 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 37.790 0.587 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 29.948 2.802 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.095 -4.443 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.552 -5.884 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.686 -6.467 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 21.880 -4.347 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 18.805 -4.526 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 19.652 -5.813 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 17.268 -4.616 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 23.573 -6.921 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 24.264 -5.545 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 14.805 -4.240 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 41.401 4.804 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 34.942 9.772 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 26.337 -1.416 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 36.944 1.873 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 30.795 1.515 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 15.054 -5.760 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 42.093 6.181 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 36.479 9.862 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 27.875 -1.327 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 37.635 3.249 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 41.246 7.467 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 37.325 8.575 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 33.178 0.318 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 39.709 7.378 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 36.634 7.199 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 32.487 -1.058 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 28.030 -3.989 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 32.332 1.605 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 28.721 -2.613 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 36.789 4.536 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 35.252 4.446 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 39.018 6.002 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 35.097 7.109 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 30.950 -1.148 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 26.492 -4.079 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 34.561 3.070 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 16.577 -5.992 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 21.189 -5.724 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.591 -5.384 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 43.785 3.607 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 32.558 10.969 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 23.954 -0.219 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 39.328 0.676 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 30.639 4.178 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 24.419 -8.208 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 43.630 6.270 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 37.170 11.238 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 28.566 0.049 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 39.173 3.339 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 41.937 8.844 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 38.863 8.665 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 34.716 0.407 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 39.781 8.916 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 38.075 6.655 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 33.333 -2.345 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 28.876 -5.276 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 11.615 -4.193 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 25.801 -5.455 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 39.864 4.715 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 34.251 8.396 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 25.646 -2.792 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 35.407 1.784 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 30.103 0.139 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 33.023 2.981 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 30.258 -2.524 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 37.480 5.912 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 34.405 5.733 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 13.282 -4.008 0.000 0.00 0.00 O+0 CONECT 1 20 CONECT 2 21 CONECT 3 55 CONECT 4 56 CONECT 5 6 22 CONECT 6 5 23 CONECT 7 10 20 CONECT 8 9 24 CONECT 9 8 55 CONECT 10 7 57 CONECT 11 22 27 CONECT 12 25 28 CONECT 13 26 56 CONECT 14 29 58 CONECT 15 30 59 CONECT 16 31 60 CONECT 17 32 61 CONECT 18 33 62 CONECT 19 20 75 CONECT 20 1 7 19 CONECT 21 2 34 57 CONECT 22 5 11 56 CONECT 23 6 24 25 CONECT 24 8 23 56 CONECT 25 12 23 55 CONECT 26 13 27 63 CONECT 27 11 26 76 CONECT 28 12 34 86 CONECT 29 14 35 77 CONECT 30 15 36 78 CONECT 31 16 37 79 CONECT 32 17 38 80 CONECT 33 18 46 81 CONECT 34 21 28 55 CONECT 35 29 39 64 CONECT 36 30 40 65 CONECT 37 31 47 66 CONECT 38 32 48 67 CONECT 39 35 42 68 CONECT 40 36 43 69 CONECT 41 44 46 70 CONECT 42 39 50 71 CONECT 43 40 51 72 CONECT 44 41 52 73 CONECT 45 47 53 74 CONECT 46 33 41 82 CONECT 47 37 45 83 CONECT 48 38 49 84 CONECT 49 48 54 85 CONECT 50 42 77 84 CONECT 51 43 78 85 CONECT 52 44 81 83 CONECT 53 45 76 79 CONECT 54 49 80 82 CONECT 55 3 9 25 34 CONECT 56 4 13 22 24 CONECT 57 10 21 75 86 CONECT 58 14 CONECT 59 15 CONECT 60 16 CONECT 61 17 CONECT 62 18 CONECT 63 26 CONECT 64 35 CONECT 65 36 CONECT 66 37 CONECT 67 38 CONECT 68 39 CONECT 69 40 CONECT 70 41 CONECT 71 42 CONECT 72 43 CONECT 73 44 CONECT 74 45 CONECT 75 19 57 CONECT 76 27 53 CONECT 77 29 50 CONECT 78 30 51 CONECT 79 31 53 CONECT 80 32 54 CONECT 81 33 52 CONECT 82 46 54 CONECT 83 47 52 CONECT 84 48 50 CONECT 85 49 51 CONECT 86 28 57 MASTER 0 0 0 0 0 0 0 0 86 0 192 0 END SMILES for NP0046152 (Capsicosin)CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 INCHI for NP0046152 (Capsicosin)InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3 3D Structure for NP0046152 (Capsicosin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C57H94O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1243.3389 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1242.58808 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 54963-35-8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RZWGPDBWOSUYCQ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0031354 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | FDB003420 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 74029657 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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