Showing NP-Card for cochinchinoid C (NP0043533)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:54:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043533 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | cochinchinoid C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | cochinchinoid C is found in Walsura cochinchinensis. It was first documented in 2013 (Han, M. -L., et al.). Based on a literature review very few articles have been published on (1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-18-hydroxy-1,5,10,15-tetramethyl-16-{[(2E)-2-methylbut-2-enoyl]oxy}-7-oxo-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]Nonadec-8-en-11-yl (2E)-2-methylbut-2-enoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043533 (cochinchinoid C)Mrv1652306212102543D 90 95 0 0 0 0 999 V2000 -3.9885 1.6898 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 0.9569 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 0.1275 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -0.2667 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -0.4937 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -1.1710 -2.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -0.1700 -0.9059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.6845 -1.2077 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2711 -1.7544 -0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2880 -2.8012 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -3.0509 1.4403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2842 -2.3357 2.1551 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4887 -3.3003 2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -1.8061 3.5857 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2908 -1.2512 3.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 -1.1384 4.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -1.4705 5.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 -0.5404 4.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 0.0019 3.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 -0.5251 5.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 -0.0050 6.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 -0.7113 3.9473 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2310 0.4376 2.9076 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0698 1.2664 2.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -0.0669 1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8844 -0.5950 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 1.0412 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9405 2.3374 0.4660 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8552 3.2973 -0.7322 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5884 3.1399 -1.5858 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3236 3.5858 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 1.6879 -2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 1.5770 -3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 2.9408 -3.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 3.1813 -4.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 3.8993 -2.9442 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2406 5.3195 -2.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 6.4604 -2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 7.5529 -2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 7.1713 -3.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 5.8251 -3.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 0.5229 -1.1552 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2897 0.0651 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -1.1429 1.2175 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8237 1.6802 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 2.7389 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 1.2604 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 1.1648 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7308 0.1666 -3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 -1.3569 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 0.0525 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -1.1512 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -2.2535 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 -2.6512 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -4.1325 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -2.8733 2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -3.6373 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -4.2006 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -2.6404 4.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 -0.8097 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 0.5355 3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 0.7147 3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.9422 6.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 0.3218 5.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -0.7902 6.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 0.8407 6.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 -1.1882 4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 -0.2634 4.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.0704 3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 1.5815 3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -0.9289 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 0.1703 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -1.4442 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 1.3551 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 2.8776 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 2.1221 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 4.3291 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 3.1275 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 3.5064 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 4.6260 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 3.0003 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 0.6988 -3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 3.8895 -3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 6.4818 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 8.6130 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 5.3758 -3.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -0.8697 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 0.8143 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 -0.1209 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 -0.6127 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 20 21 1 0 0 0 0 5 3 1 0 0 0 0 16 17 2 0 0 0 0 5 7 1 0 0 0 0 27 28 1 0 0 0 0 42 32 1 0 0 0 0 30 29 1 0 0 0 0 29 28 1 0 0 0 0 30 32 1 0 0 0 0 18 19 1 0 0 0 0 22 14 1 0 0 0 0 2 1 1 0 0 0 0 15 16 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 36 30 1 0 0 0 0 5 6 2 0 0 0 0 36 37 1 0 0 0 0 37 41 2 0 0 0 0 22 23 1 0 0 0 0 14 12 1 0 0 0 0 12 44 1 0 0 0 0 25 23 1 0 0 0 0 41 40 1 0 0 0 0 40 39 1 0 0 0 0 39 38 2 0 0 0 0 38 37 1 0 0 0 0 25 44 1 0 0 0 0 34 35 2 0 0 0 0 16 18 1 0 0 0 0 12 13 1 1 0 0 0 3 2 2 0 0 0 0 25 26 1 1 0 0 0 18 20 2 0 0 0 0 42 43 1 6 0 0 0 14 15 1 0 0 0 0 3 4 1 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 9 10 1 0 0 0 0 44 9 1 0 0 0 0 27 74 1 1 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 30 31 1 1 0 0 0 8 42 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 27 42 1 0 0 0 0 44 90 1 1 0 0 0 2 48 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 14 59 1 1 0 0 0 23 69 1 1 0 0 0 9 53 1 6 0 0 0 8 52 1 6 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 33 82 1 0 0 0 0 36 83 1 6 0 0 0 41 86 1 0 0 0 0 39 85 1 0 0 0 0 38 84 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 24 70 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 M END 3D MOL for NP0043533 (cochinchinoid C)RDKit 3D 90 95 0 0 0 0 0 0 0 0999 V2000 -3.9885 1.6898 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 0.9569 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 0.1275 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -0.2667 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -0.4937 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -1.1710 -2.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -0.1700 -0.9059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.6845 -1.2077 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2711 -1.7544 -0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2880 -2.8012 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -3.0509 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 -2.3357 2.1551 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4887 -3.3003 2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -1.8061 3.5857 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2908 -1.2512 3.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 -1.1384 4.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -1.4705 5.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 -0.5404 4.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 0.0019 3.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 -0.5251 5.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 -0.0050 6.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 -0.7113 3.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 0.4376 2.9076 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0698 1.2664 2.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -0.0669 1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8844 -0.5950 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 1.0412 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9405 2.3374 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 3.2973 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 3.1399 -1.5858 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3236 3.5858 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 1.6879 -2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 1.5770 -3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 2.9408 -3.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 3.1813 -4.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 3.8993 -2.9442 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2406 5.3195 -2.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 6.4604 -2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 7.5529 -2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 7.1713 -3.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 5.8251 -3.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 0.5229 -1.1552 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2897 0.0651 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -1.1429 1.2175 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8237 1.6802 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 2.7389 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 1.2604 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 1.1648 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7308 0.1666 -3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 -1.3569 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 0.0525 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -1.1512 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -2.2535 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 -2.6512 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -4.1325 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -2.8733 2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -3.6373 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -4.2006 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -2.6404 4.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 -0.8097 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 0.5355 3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 0.7147 3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.9422 6.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 0.3218 5.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -0.7902 6.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 0.8407 6.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 -1.1882 4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 -0.2634 4.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.0704 3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 1.5815 3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -0.9289 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 0.1703 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -1.4442 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 1.3551 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 2.8776 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 2.1221 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 4.3291 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 3.1275 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 3.5064 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 4.6260 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 3.0003 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 0.6988 -3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 3.8895 -3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 6.4818 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 8.6130 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 5.3758 -3.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -0.8697 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 0.8143 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 -0.1209 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 -0.6127 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 20 21 1 0 5 3 1 0 16 17 2 0 5 7 1 0 27 28 1 0 42 32 1 0 30 29 1 0 29 28 1 0 30 32 1 0 18 19 1 0 22 14 1 0 2 1 1 0 15 16 1 0 32 33 2 0 33 34 1 0 34 36 1 0 36 30 1 0 5 6 2 0 36 37 1 0 37 41 2 0 22 23 1 0 14 12 1 0 12 44 1 0 25 23 1 0 41 40 1 0 40 39 1 0 39 38 2 0 38 37 1 0 25 44 1 0 34 35 2 0 16 18 1 0 12 13 1 1 3 2 2 0 25 26 1 1 18 20 2 0 42 43 1 6 14 15 1 0 3 4 1 0 23 24 1 0 25 27 1 0 9 10 1 0 44 9 1 0 27 74 1 1 8 7 1 0 9 8 1 0 30 31 1 1 8 42 1 0 12 11 1 0 11 10 1 0 27 42 1 0 44 90 1 1 2 48 1 0 1 45 1 0 1 46 1 0 1 47 1 0 4 49 1 0 4 50 1 0 4 51 1 0 20 63 1 0 21 64 1 0 21 65 1 0 21 66 1 0 19 60 1 0 19 61 1 0 19 62 1 0 22 67 1 0 22 68 1 0 14 59 1 1 23 69 1 1 9 53 1 6 8 52 1 6 29 77 1 0 29 78 1 0 28 75 1 0 28 76 1 0 33 82 1 0 36 83 1 6 41 86 1 0 39 85 1 0 38 84 1 0 13 56 1 0 13 57 1 0 13 58 1 0 26 71 1 0 26 72 1 0 26 73 1 0 43 87 1 0 43 88 1 0 43 89 1 0 24 70 1 0 31 79 1 0 31 80 1 0 31 81 1 0 11 54 1 0 11 55 1 0 M END 3D SDF for NP0043533 (cochinchinoid C)Mrv1652306212102543D 90 95 0 0 0 0 999 V2000 -3.9885 1.6898 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 0.9569 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 0.1275 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -0.2667 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -0.4937 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -1.1710 -2.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -0.1700 -0.9059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.6845 -1.2077 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2711 -1.7544 -0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2880 -2.8012 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -3.0509 1.4403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2842 -2.3357 2.1551 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4887 -3.3003 2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -1.8061 3.5857 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2908 -1.2512 3.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 -1.1384 4.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -1.4705 5.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 -0.5404 4.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 0.0019 3.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 -0.5251 5.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 -0.0050 6.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 -0.7113 3.9473 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2310 0.4376 2.9076 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0698 1.2664 2.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -0.0669 1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8844 -0.5950 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 1.0412 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9405 2.3374 0.4660 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8552 3.2973 -0.7322 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5884 3.1399 -1.5858 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3236 3.5858 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 1.6879 -2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 1.5770 -3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 2.9408 -3.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 3.1813 -4.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 3.8993 -2.9442 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2406 5.3195 -2.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 6.4604 -2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 7.5529 -2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 7.1713 -3.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 5.8251 -3.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 0.5229 -1.1552 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2897 0.0651 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -1.1429 1.2175 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8237 1.6802 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 2.7389 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 1.2604 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 1.1648 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7308 0.1666 -3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 -1.3569 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 0.0525 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -1.1512 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -2.2535 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 -2.6512 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -4.1325 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -2.8733 2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -3.6373 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -4.2006 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -2.6404 4.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 -0.8097 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 0.5355 3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 0.7147 3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.9422 6.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 0.3218 5.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -0.7902 6.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 0.8407 6.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 -1.1882 4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 -0.2634 4.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.0704 3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 1.5815 3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -0.9289 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 0.1703 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -1.4442 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 1.3551 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 2.8776 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 2.1221 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 4.3291 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 3.1275 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 3.5064 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 4.6260 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 3.0003 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 0.6988 -3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 3.8895 -3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 6.4818 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 8.6130 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 5.3758 -3.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -0.8697 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 0.8143 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 -0.1209 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 -0.6127 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 20 21 1 0 0 0 0 5 3 1 0 0 0 0 16 17 2 0 0 0 0 5 7 1 0 0 0 0 27 28 1 0 0 0 0 42 32 1 0 0 0 0 30 29 1 0 0 0 0 29 28 1 0 0 0 0 30 32 1 0 0 0 0 18 19 1 0 0 0 0 22 14 1 0 0 0 0 2 1 1 0 0 0 0 15 16 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 36 30 1 0 0 0 0 5 6 2 0 0 0 0 36 37 1 0 0 0 0 37 41 2 0 0 0 0 22 23 1 0 0 0 0 14 12 1 0 0 0 0 12 44 1 0 0 0 0 25 23 1 0 0 0 0 41 40 1 0 0 0 0 40 39 1 0 0 0 0 39 38 2 0 0 0 0 38 37 1 0 0 0 0 25 44 1 0 0 0 0 34 35 2 0 0 0 0 16 18 1 0 0 0 0 12 13 1 1 0 0 0 3 2 2 0 0 0 0 25 26 1 1 0 0 0 18 20 2 0 0 0 0 42 43 1 6 0 0 0 14 15 1 0 0 0 0 3 4 1 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 9 10 1 0 0 0 0 44 9 1 0 0 0 0 27 74 1 1 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 30 31 1 1 0 0 0 8 42 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 27 42 1 0 0 0 0 44 90 1 1 0 0 0 2 48 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 14 59 1 1 0 0 0 23 69 1 1 0 0 0 9 53 1 6 0 0 0 8 52 1 6 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 33 82 1 0 0 0 0 36 83 1 6 0 0 0 41 86 1 0 0 0 0 39 85 1 0 0 0 0 38 84 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 24 70 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 M END > <DATABASE_ID> NP0043533 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[C@]3([H])[C@]2([H])[C@@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C(=C([H])C(=O)[C@@]2([H])C2=C([H])OC([H])=C2[H])[C@]1(C([H])([H])[H])[C@]3([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H46O8/c1-9-19(3)31(39)43-26-16-25(38)36(8)23-11-13-33(5)24(15-22(37)27(33)21-12-14-41-17-21)35(23,7)30(44-32(40)20(4)10-2)28-29(36)34(26,6)18-42-28/h9-10,12,14-15,17,23,25-30,38H,11,13,16,18H2,1-8H3/b19-9+,20-10+/t23-,25-,26+,27+,28+,29-,30+,33+,34+,35+,36-/m0/s1 > <INCHI_KEY> ZGLFKMRXRCTOCU-LVAPVZNYSA-N > <FORMULA> C36H46O8 > <MOLECULAR_WEIGHT> 606.756 > <EXACT_MASS> 606.319268441 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 90 > <JCHEM_AVERAGE_POLARIZABILITY> 65.91903428823709 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-18-hydroxy-1,5,10,15-tetramethyl-16-{[(2E)-2-methylbut-2-enoyl]oxy}-7-oxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl (2E)-2-methylbut-2-enoate > <ALOGPS_LOGP> 5.55 > <JCHEM_LOGP> 5.845013273333333 > <ALOGPS_LOGS> -4.65 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.810857054548315 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.184398916621152 > <JCHEM_PKA_STRONGEST_BASIC> -2.8577954775378145 > <JCHEM_POLAR_SURFACE_AREA> 112.27 > <JCHEM_REFRACTIVITY> 165.30759999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.37e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-18-hydroxy-1,5,10,15-tetramethyl-16-{[(2E)-2-methylbut-2-enoyl]oxy}-7-oxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl (2E)-2-methylbut-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043533 (cochinchinoid C)RDKit 3D 90 95 0 0 0 0 0 0 0 0999 V2000 -3.9885 1.6898 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 0.9569 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 0.1275 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -0.2667 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -0.4937 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -1.1710 -2.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -0.1700 -0.9059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.6845 -1.2077 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2711 -1.7544 -0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2880 -2.8012 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -3.0509 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 -2.3357 2.1551 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4887 -3.3003 2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -1.8061 3.5857 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2908 -1.2512 3.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 -1.1384 4.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -1.4705 5.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 -0.5404 4.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 0.0019 3.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 -0.5251 5.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 -0.0050 6.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 -0.7113 3.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 0.4376 2.9076 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0698 1.2664 2.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -0.0669 1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8844 -0.5950 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 1.0412 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9405 2.3374 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 3.2973 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 3.1399 -1.5858 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3236 3.5858 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 1.6879 -2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 1.5770 -3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 2.9408 -3.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 3.1813 -4.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 3.8993 -2.9442 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2406 5.3195 -2.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 6.4604 -2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 7.5529 -2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 7.1713 -3.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 5.8251 -3.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 0.5229 -1.1552 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2897 0.0651 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -1.1429 1.2175 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8237 1.6802 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 2.7389 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 1.2604 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 1.1648 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7308 0.1666 -3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 -1.3569 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 0.0525 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -1.1512 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -2.2535 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 -2.6512 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -4.1325 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -2.8733 2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -3.6373 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -4.2006 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -2.6404 4.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 -0.8097 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 0.5355 3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 0.7147 3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.9422 6.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 0.3218 5.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -0.7902 6.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 0.8407 6.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 -1.1882 4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 -0.2634 4.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.0704 3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 1.5815 3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -0.9289 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 0.1703 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -1.4442 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 1.3551 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 2.8776 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 2.1221 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 4.3291 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 3.1275 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 3.5064 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 4.6260 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 3.0003 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 0.6988 -3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 3.8895 -3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 6.4818 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 8.6130 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 5.3758 -3.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -0.8697 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 0.8143 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 -0.1209 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 -0.6127 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 20 21 1 0 5 3 1 0 16 17 2 0 5 7 1 0 27 28 1 0 42 32 1 0 30 29 1 0 29 28 1 0 30 32 1 0 18 19 1 0 22 14 1 0 2 1 1 0 15 16 1 0 32 33 2 0 33 34 1 0 34 36 1 0 36 30 1 0 5 6 2 0 36 37 1 0 37 41 2 0 22 23 1 0 14 12 1 0 12 44 1 0 25 23 1 0 41 40 1 0 40 39 1 0 39 38 2 0 38 37 1 0 25 44 1 0 34 35 2 0 16 18 1 0 12 13 1 1 3 2 2 0 25 26 1 1 18 20 2 0 42 43 1 6 14 15 1 0 3 4 1 0 23 24 1 0 25 27 1 0 9 10 1 0 44 9 1 0 27 74 1 1 8 7 1 0 9 8 1 0 30 31 1 1 8 42 1 0 12 11 1 0 11 10 1 0 27 42 1 0 44 90 1 1 2 48 1 0 1 45 1 0 1 46 1 0 1 47 1 0 4 49 1 0 4 50 1 0 4 51 1 0 20 63 1 0 21 64 1 0 21 65 1 0 21 66 1 0 19 60 1 0 19 61 1 0 19 62 1 0 22 67 1 0 22 68 1 0 14 59 1 1 23 69 1 1 9 53 1 6 8 52 1 6 29 77 1 0 29 78 1 0 28 75 1 0 28 76 1 0 33 82 1 0 36 83 1 6 41 86 1 0 39 85 1 0 38 84 1 0 13 56 1 0 13 57 1 0 13 58 1 0 26 71 1 0 26 72 1 0 26 73 1 0 43 87 1 0 43 88 1 0 43 89 1 0 24 70 1 0 31 79 1 0 31 80 1 0 31 81 1 0 11 54 1 0 11 55 1 0 M END PDB for NP0043533 (cochinchinoid C)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -3.989 1.690 0.204 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.781 0.957 -0.289 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.703 0.128 -1.350 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.853 -0.267 -2.233 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.401 -0.494 -1.763 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.282 -1.171 -2.774 0.00 0.00 O+0 HETATM 7 O UNK 0 -0.404 -0.170 -0.906 0.00 0.00 O+0 HETATM 8 C UNK 0 0.917 -0.685 -1.208 0.00 0.00 C+0 HETATM 9 C UNK 0 1.271 -1.754 -0.157 0.00 0.00 C+0 HETATM 10 O UNK 0 0.288 -2.801 0.011 0.00 0.00 O+0 HETATM 11 C UNK 0 0.120 -3.051 1.440 0.00 0.00 C+0 HETATM 12 C UNK 0 1.284 -2.336 2.155 0.00 0.00 C+0 HETATM 13 C UNK 0 2.489 -3.300 2.165 0.00 0.00 C+0 HETATM 14 C UNK 0 1.037 -1.806 3.586 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.291 -1.251 3.666 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.836 -1.138 4.902 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.293 -1.470 5.945 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.204 -0.540 4.804 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.629 0.002 3.472 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.937 -0.525 5.936 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.325 -0.005 6.126 0.00 0.00 C+0 HETATM 22 C UNK 0 2.085 -0.711 3.947 0.00 0.00 C+0 HETATM 23 C UNK 0 2.231 0.438 2.908 0.00 0.00 C+0 HETATM 24 O UNK 0 1.070 1.266 2.991 0.00 0.00 O+0 HETATM 25 C UNK 0 2.438 -0.067 1.430 0.00 0.00 C+0 HETATM 26 C UNK 0 3.884 -0.595 1.306 0.00 0.00 C+0 HETATM 27 C UNK 0 2.103 1.041 0.336 0.00 0.00 C+0 HETATM 28 C UNK 0 2.941 2.337 0.466 0.00 0.00 C+0 HETATM 29 C UNK 0 2.855 3.297 -0.732 0.00 0.00 C+0 HETATM 30 C UNK 0 1.588 3.140 -1.586 0.00 0.00 C+0 HETATM 31 C UNK 0 0.324 3.586 -0.812 0.00 0.00 C+0 HETATM 32 C UNK 0 1.468 1.688 -2.047 0.00 0.00 C+0 HETATM 33 C UNK 0 1.015 1.577 -3.307 0.00 0.00 C+0 HETATM 34 C UNK 0 0.987 2.941 -3.864 0.00 0.00 C+0 HETATM 35 O UNK 0 0.514 3.181 -4.964 0.00 0.00 O+0 HETATM 36 C UNK 0 1.711 3.899 -2.944 0.00 0.00 C+0 HETATM 37 C UNK 0 1.241 5.319 -2.974 0.00 0.00 C+0 HETATM 38 C UNK 0 1.969 6.460 -2.520 0.00 0.00 C+0 HETATM 39 C UNK 0 1.161 7.553 -2.726 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.015 7.171 -3.279 0.00 0.00 O+0 HETATM 41 C UNK 0 0.040 5.825 -3.437 0.00 0.00 C+0 HETATM 42 C UNK 0 1.939 0.523 -1.155 0.00 0.00 C+0 HETATM 43 C UNK 0 3.290 0.065 -1.761 0.00 0.00 C+0 HETATM 44 C UNK 0 1.368 -1.143 1.218 0.00 0.00 C+0 HETATM 45 H UNK 0 -4.824 1.680 -0.499 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.729 2.739 0.380 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.327 1.260 1.151 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.886 1.165 0.296 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.731 0.167 -3.231 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.903 -1.357 -2.332 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.823 0.053 -1.846 0.00 0.00 H+0 HETATM 52 H UNK 0 0.937 -1.151 -2.200 0.00 0.00 H+0 HETATM 53 H UNK 0 2.196 -2.253 -0.457 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.863 -2.651 1.713 0.00 0.00 H+0 HETATM 55 H UNK 0 0.101 -4.133 1.606 0.00 0.00 H+0 HETATM 56 H UNK 0 3.376 -2.873 2.634 0.00 0.00 H+0 HETATM 57 H UNK 0 2.771 -3.637 1.163 0.00 0.00 H+0 HETATM 58 H UNK 0 2.241 -4.201 2.741 0.00 0.00 H+0 HETATM 59 H UNK 0 1.111 -2.640 4.295 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.736 -0.810 2.744 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.581 0.536 3.509 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.888 0.715 3.093 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.503 -0.942 6.847 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.804 0.322 5.201 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.953 -0.790 6.560 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.311 0.841 6.820 0.00 0.00 H+0 HETATM 67 H UNK 0 3.059 -1.188 4.096 0.00 0.00 H+0 HETATM 68 H UNK 0 1.811 -0.263 4.910 0.00 0.00 H+0 HETATM 69 H UNK 0 3.079 1.070 3.196 0.00 0.00 H+0 HETATM 70 H UNK 0 0.995 1.581 3.909 0.00 0.00 H+0 HETATM 71 H UNK 0 4.289 -0.929 2.265 0.00 0.00 H+0 HETATM 72 H UNK 0 4.580 0.170 0.956 0.00 0.00 H+0 HETATM 73 H UNK 0 3.971 -1.444 0.627 0.00 0.00 H+0 HETATM 74 H UNK 0 1.088 1.355 0.604 0.00 0.00 H+0 HETATM 75 H UNK 0 2.602 2.878 1.359 0.00 0.00 H+0 HETATM 76 H UNK 0 3.998 2.122 0.643 0.00 0.00 H+0 HETATM 77 H UNK 0 2.950 4.329 -0.372 0.00 0.00 H+0 HETATM 78 H UNK 0 3.741 3.127 -1.359 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.577 3.506 -1.433 0.00 0.00 H+0 HETATM 80 H UNK 0 0.412 4.626 -0.479 0.00 0.00 H+0 HETATM 81 H UNK 0 0.128 3.000 0.087 0.00 0.00 H+0 HETATM 82 H UNK 0 0.828 0.699 -3.902 0.00 0.00 H+0 HETATM 83 H UNK 0 2.757 3.890 -3.288 0.00 0.00 H+0 HETATM 84 H UNK 0 2.963 6.482 -2.094 0.00 0.00 H+0 HETATM 85 H UNK 0 1.271 8.613 -2.545 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.835 5.376 -3.888 0.00 0.00 H+0 HETATM 87 H UNK 0 3.655 -0.870 -1.339 0.00 0.00 H+0 HETATM 88 H UNK 0 4.077 0.814 -1.629 0.00 0.00 H+0 HETATM 89 H UNK 0 3.202 -0.121 -2.839 0.00 0.00 H+0 HETATM 90 H UNK 0 0.410 -0.613 1.365 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 48 CONECT 3 5 2 4 CONECT 4 3 49 50 51 CONECT 5 3 7 6 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 42 52 CONECT 9 10 44 8 53 CONECT 10 9 11 CONECT 11 12 10 54 55 CONECT 12 14 44 13 11 CONECT 13 12 56 57 58 CONECT 14 22 12 15 59 CONECT 15 16 14 CONECT 16 17 15 18 CONECT 17 16 CONECT 18 19 16 20 CONECT 19 18 60 61 62 CONECT 20 21 18 63 CONECT 21 20 64 65 66 CONECT 22 14 23 67 68 CONECT 23 22 25 24 69 CONECT 24 23 70 CONECT 25 23 44 26 27 CONECT 26 25 71 72 73 CONECT 27 28 25 74 42 CONECT 28 27 29 75 76 CONECT 29 30 28 77 78 CONECT 30 29 32 36 31 CONECT 31 30 79 80 81 CONECT 32 42 30 33 CONECT 33 32 34 82 CONECT 34 33 36 35 CONECT 35 34 CONECT 36 34 30 37 83 CONECT 37 36 41 38 CONECT 38 39 37 84 CONECT 39 40 38 85 CONECT 40 41 39 CONECT 41 37 40 86 CONECT 42 32 43 8 27 CONECT 43 42 87 88 89 CONECT 44 12 25 9 90 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 4 CONECT 50 4 CONECT 51 4 CONECT 52 8 CONECT 53 9 CONECT 54 11 CONECT 55 11 CONECT 56 13 CONECT 57 13 CONECT 58 13 CONECT 59 14 CONECT 60 19 CONECT 61 19 CONECT 62 19 CONECT 63 20 CONECT 64 21 CONECT 65 21 CONECT 66 21 CONECT 67 22 CONECT 68 22 CONECT 69 23 CONECT 70 24 CONECT 71 26 CONECT 72 26 CONECT 73 26 CONECT 74 27 CONECT 75 28 CONECT 76 28 CONECT 77 29 CONECT 78 29 CONECT 79 31 CONECT 80 31 CONECT 81 31 CONECT 82 33 CONECT 83 36 CONECT 84 38 CONECT 85 39 CONECT 86 41 CONECT 87 43 CONECT 88 43 CONECT 89 43 CONECT 90 44 MASTER 0 0 0 0 0 0 0 0 90 0 190 0 END SMILES for NP0043533 (cochinchinoid C)[H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[C@]3([H])[C@]2([H])[C@@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C(=C([H])C(=O)[C@@]2([H])C2=C([H])OC([H])=C2[H])[C@]1(C([H])([H])[H])[C@]3([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] INCHI for NP0043533 (cochinchinoid C)InChI=1S/C36H46O8/c1-9-19(3)31(39)43-26-16-25(38)36(8)23-11-13-33(5)24(15-22(37)27(33)21-12-14-41-17-21)35(23,7)30(44-32(40)20(4)10-2)28-29(36)34(26,6)18-42-28/h9-10,12,14-15,17,23,25-30,38H,11,13,16,18H2,1-8H3/b19-9+,20-10+/t23-,25-,26+,27+,28+,29-,30+,33+,34+,35+,36-/m0/s1 3D Structure for NP0043533 (cochinchinoid C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C36H46O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 606.7560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 606.31927 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-18-hydroxy-1,5,10,15-tetramethyl-16-{[(2E)-2-methylbut-2-enoyl]oxy}-7-oxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-18-hydroxy-1,5,10,15-tetramethyl-16-{[(2E)-2-methylbut-2-enoyl]oxy}-7-oxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[C@]3([H])[C@]2([H])[C@@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C(=C([H])C(=O)[C@@]2([H])C2=C([H])OC([H])=C2[H])[C@]1(C([H])([H])[H])[C@]3([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H46O8/c1-9-19(3)31(39)43-26-16-25(38)36(8)23-11-13-33(5)24(15-22(37)27(33)21-12-14-41-17-21)35(23,7)30(44-32(40)20(4)10-2)28-29(36)34(26,6)18-42-28/h9-10,12,14-15,17,23,25-30,38H,11,13,16,18H2,1-8H3/b19-9+,20-10+/t23-,25-,26+,27+,28+,29-,30+,33+,34+,35+,36-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZGLFKMRXRCTOCU-LVAPVZNYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 71747861 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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