Showing NP-Card for Pseudolaric acid A-O-beta-D-glucopyranoside (NP0139223)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:44:44 UTC | |||||||||||||||
Updated at | 2022-06-29 19:44:44 UTC | |||||||||||||||
NP-MRD ID | NP0139223 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Pseudolaric acid A-O-beta-D-glucopyranoside | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)Mrv1652306292221442D 40 43 0 0 1 0 999 V2000 4.0892 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 0.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 0.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 -0.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 0.0163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9202 0.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 1.6578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3933 0.8180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8987 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7236 1.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 -0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -1.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 1.1215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1282 0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -1.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2399 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 1.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 0.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1008 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4673 -0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 1.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9498 1.4695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5124 0.8661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3163 1.0517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5576 1.8406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9950 2.4440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1911 2.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2362 3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0401 3.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3614 2.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8789 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2712 0.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 9 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 16 20 1 1 0 0 0 16 21 1 6 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 33 35 1 1 0 0 0 35 36 1 0 0 0 0 32 37 1 6 0 0 0 31 38 1 1 0 0 0 30 39 1 6 0 0 0 8 40 1 1 0 0 0 M END 3D MOL for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)RDKit 3D 82 85 0 0 0 0 0 0 0 0999 V2000 -6.4784 2.9997 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 1.6814 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7367 0.7974 1.0478 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5916 1.6274 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 0.3500 -0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7765 -0.2247 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 -1.1741 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0018 -2.1116 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9255 -3.2538 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 -2.1485 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5344 -1.2098 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -0.6207 0.9360 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4523 0.0529 1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 1.0551 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 0.7802 -0.6256 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8335 1.9990 -1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 -0.2887 -1.3039 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8290 -0.2845 -2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 -0.3697 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 0.4662 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 0.4189 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 1.2381 -1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 2.2470 -2.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 1.1265 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 1.9111 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 0.1644 -0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 0.0389 0.3359 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4137 -1.1894 -0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8077 -0.9623 -0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4575 -2.1829 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1598 -3.2952 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3403 -0.7653 1.3022 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6282 -0.2188 1.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5004 0.1584 2.1458 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6487 -0.2517 3.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 0.1326 1.8144 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4393 1.3261 2.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -1.5800 -0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.8043 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0747 -2.9857 0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6020 2.9304 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4530 3.2107 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7918 3.8303 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 2.1366 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 2.3727 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 0.7031 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 -0.5642 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9005 -0.7199 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8221 -1.8309 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7252 -2.8440 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3798 -4.0012 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3461 -3.6858 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7785 -2.9818 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 -0.5343 2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 -1.8781 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -0.7024 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 0.5416 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 2.1077 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 0.8564 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 2.1578 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7230 1.9838 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 2.8956 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 -0.1893 -3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 -1.2544 -3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 0.4978 -3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -1.0792 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 1.1831 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -0.3316 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 1.7059 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 2.9336 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 2.7805 -2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4544 0.8157 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0247 -0.0485 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 -2.3353 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5631 -2.0455 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5695 -3.9548 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4857 -1.7634 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5351 0.6525 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8601 1.2044 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9511 0.2067 4.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5387 -0.7404 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 1.1938 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 17 18 1 0 17 38 1 0 38 39 1 0 39 40 2 0 17 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 29 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 12 5 1 0 12 39 1 6 36 27 1 0 15 5 1 0 1 41 1 0 1 42 1 0 1 43 1 0 4 44 1 0 4 45 1 0 6 46 1 0 6 47 1 0 7 48 1 0 7 49 1 0 9 50 1 0 9 51 1 0 9 52 1 0 10 53 1 0 11 54 1 0 11 55 1 0 13 56 1 0 13 57 1 0 14 58 1 0 14 59 1 0 16 60 1 0 16 61 1 0 16 62 1 0 18 63 1 0 18 64 1 0 18 65 1 0 19 66 1 0 20 67 1 0 21 68 1 0 23 69 1 0 23 70 1 0 23 71 1 0 27 72 1 6 29 73 1 6 30 74 1 0 30 75 1 0 31 76 1 0 32 77 1 1 33 78 1 0 34 79 1 1 35 80 1 0 36 81 1 1 37 82 1 0 M END 3D SDF for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)Mrv1652306292221442D 40 43 0 0 1 0 999 V2000 4.0892 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 0.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 0.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 -0.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 0.0163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9202 0.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 1.6578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3933 0.8180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8987 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7236 1.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 -0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -1.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 1.1215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1282 0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -1.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2399 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 1.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 0.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1008 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4673 -0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 1.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9498 1.4695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5124 0.8661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3163 1.0517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5576 1.8406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9950 2.4440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1911 2.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2362 3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0401 3.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3614 2.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8789 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2712 0.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 9 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 16 20 1 1 0 0 0 16 21 1 6 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 33 35 1 1 0 0 0 35 36 1 0 0 0 0 32 37 1 6 0 0 0 31 38 1 1 0 0 0 30 39 1 6 0 0 0 8 40 1 1 0 0 0 M END > <DATABASE_ID> NP0139223 > <DATABASE_NAME> NP-MRD > <SMILES> CC(=O)C[C@]12CCC(C)=CC[C@]11CC[C@@]2(C)[C@](C)(OC1=O)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C30H42O10/c1-17-8-11-29-14-13-27(4,30(29,12-9-17)15-19(3)32)28(5,40-26(29)37)10-6-7-18(2)24(36)39-25-23(35)22(34)21(33)20(16-31)38-25/h6-8,10,20-23,25,31,33-35H,9,11-16H2,1-5H3/b10-6+,18-7+/t20-,21-,22+,23-,25+,27+,28-,29-,30+/m1/s1 > <INCHI_KEY> PONQZACKSXPFBQ-WDLQANHASA-N > <FORMULA> C30H42O10 > <MOLECULAR_WEIGHT> 562.656 > <EXACT_MASS> 562.277797552 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 60.30405426524419 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E)-2-methyl-5-[(1R,7S,8R,9R)-4,8,9-trimethyl-11-oxo-7-(2-oxopropyl)-10-oxatricyclo[6.3.2.0^{1,7}]tridec-3-en-9-yl]penta-2,4-dienoate > <ALOGPS_LOGP> 2.30 > <JCHEM_LOGP> 2.150570011333331 > <ALOGPS_LOGS> -3.67 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.194438429874094 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.195722951293986 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810938228983064 > <JCHEM_POLAR_SURFACE_AREA> 159.82 > <JCHEM_REFRACTIVITY> 145.18630000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.21e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E)-2-methyl-5-[(1R,7S,8R,9R)-4,8,9-trimethyl-11-oxo-7-(2-oxopropyl)-10-oxatricyclo[6.3.2.0^{1,7}]tridec-3-en-9-yl]penta-2,4-dienoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 7.633 1.935 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.061 1.575 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.739 0.069 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.361 -0.619 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.964 0.030 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.584 1.440 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.869 2.804 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.356 3.095 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.601 1.527 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.544 2.744 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.084 2.765 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.146 0.672 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.193 -0.954 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 0.593 -2.529 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.226 -1.876 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.186 2.093 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 0.239 0.554 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 1.476 -0.364 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 1.705 -2.049 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.448 3.621 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.601 2.396 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.105 1.707 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.717 1.726 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.788 0.578 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.338 -0.895 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.289 0.924 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -8.339 -0.202 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -7.739 2.397 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -9.240 2.743 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -10.290 1.617 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -11.790 1.963 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -12.241 3.436 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -11.191 4.562 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -9.690 4.216 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -11.641 6.035 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -13.141 6.381 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -13.741 3.782 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -12.841 0.837 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -9.840 0.144 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 1.098 4.781 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 11 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 9 18 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 16 40 CONECT 9 8 5 10 12 CONECT 10 9 11 CONECT 11 10 2 CONECT 12 9 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 CONECT 16 8 17 20 21 CONECT 17 16 18 CONECT 18 17 5 19 CONECT 19 18 CONECT 20 16 CONECT 21 16 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 34 CONECT 30 29 31 39 CONECT 31 30 32 38 CONECT 32 31 33 37 CONECT 33 32 34 35 CONECT 34 33 29 CONECT 35 33 36 CONECT 36 35 CONECT 37 32 CONECT 38 31 CONECT 39 30 CONECT 40 8 MASTER 0 0 0 0 0 0 0 0 40 0 86 0 END SMILES for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)CC(=O)C[C@]12CCC(C)=CC[C@]11CC[C@@]2(C)[C@](C)(OC1=O)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)InChI=1S/C30H42O10/c1-17-8-11-29-14-13-27(4,30(29,12-9-17)15-19(3)32)28(5,40-26(29)37)10-6-7-18(2)24(36)39-25-23(35)22(34)21(33)20(16-31)38-25/h6-8,10,20-23,25,31,33-35H,9,11-16H2,1-5H3/b10-6+,18-7+/t20-,21-,22+,23-,25+,27+,28-,29-,30+/m1/s1 3D Structure for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C30H42O10 | |||||||||||||||
Average Mass | 562.6560 Da | |||||||||||||||
Monoisotopic Mass | 562.27780 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC(=O)C[C@]12CCC(C)=CC[C@]11CC[C@@]2(C)[C@](C)(OC1=O)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||
InChI Identifier | InChI=1S/C30H42O10/c1-17-8-11-29-14-13-27(4,30(29,12-9-17)15-19(3)32)28(5,40-26(29)37)10-6-7-18(2)24(36)39-25-23(35)22(34)21(33)20(16-31)38-25/h6-8,10,20-23,25,31,33-35H,9,11-16H2,1-5H3/b10-6+,18-7+/t20-,21-,22+,23-,25+,27+,28-,29-,30+/m1/s1 | |||||||||||||||
InChI Key | PONQZACKSXPFBQ-WDLQANHASA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
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Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |