Showing NP-Card for Lethedioside A (NP0138714)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 18:32:49 UTC | |||||||||||||||
Updated at | 2022-06-29 18:32:50 UTC | |||||||||||||||
NP-MRD ID | NP0138714 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Lethedioside A | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0138714 (Lethedioside A)Mrv1652306292220322D 44 48 0 0 1 0 999 V2000 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 25 27 1 1 0 0 0 27 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 32 35 1 6 0 0 0 31 36 1 1 0 0 0 30 37 1 6 0 0 0 24 38 1 6 0 0 0 23 39 1 1 0 0 0 22 40 1 6 0 0 0 17 41 1 0 0 0 0 41 42 1 0 0 0 0 4 43 1 0 0 0 0 43 44 1 0 0 0 0 M END 3D MOL for NP0138714 (Lethedioside A)RDKit 3D 78 82 0 0 0 0 0 0 0 0999 V2000 2.3397 -4.5820 -2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -3.6329 -2.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -2.3699 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 -1.4367 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 -0.1916 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 0.7856 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 0.8685 -1.1061 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1262 0.0452 -0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 0.5058 -0.1764 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2505 -0.3799 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5595 0.1050 0.7283 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3572 -0.6710 1.5605 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3751 -1.3061 0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2966 -0.4158 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0252 0.2413 1.4730 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6058 -0.6846 2.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0287 1.0643 2.2492 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4978 2.0693 1.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9155 0.1591 2.7019 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3577 -0.6340 3.7315 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 0.5598 -1.5314 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3364 1.8803 -1.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 -0.0446 -2.5523 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0565 -1.4227 -2.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 0.6557 -2.5144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0029 1.8708 -3.2005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 0.1373 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.3835 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 2.2415 0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 1.6673 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 0.6786 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1015 0.9048 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5488 2.0920 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8900 2.2345 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8134 1.2227 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1507 1.3843 1.6923 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5278 2.6375 2.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3592 0.0337 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2853 -0.9864 0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0199 -2.2536 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0371 -0.1123 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 -0.4953 -0.2709 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -0.8059 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 -2.0677 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -4.0918 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 -5.4755 -2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 -4.8547 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 -1.7190 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 1.9451 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 1.5551 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 -0.3433 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 -1.4422 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7310 -1.4695 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8176 0.3918 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0083 -1.0077 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8257 0.8686 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5933 -0.6810 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5459 1.4572 3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5279 2.1122 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0791 0.7908 3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0518 -0.1954 4.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0684 0.0453 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5252 1.8262 -2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6152 0.2115 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -1.7215 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 0.0842 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 2.6385 -2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 2.6394 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 2.9195 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2421 3.1872 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9979 2.8096 3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2357 3.4916 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 2.7101 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6983 -2.9963 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9572 -2.5821 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2506 -2.1990 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6732 -1.0513 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -2.7893 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 44 2 0 44 43 1 0 43 27 2 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 42 1 0 31 32 1 0 32 41 2 0 41 38 1 0 38 39 1 0 39 40 1 0 38 35 2 0 35 36 1 0 36 37 1 0 35 34 1 0 34 33 2 0 27 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 9 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 5 4 2 0 4 3 1 0 42 43 1 0 33 32 1 0 25 7 1 0 19 12 1 0 1 45 1 0 1 46 1 0 1 47 1 0 44 78 1 0 30 68 1 0 41 77 1 0 40 74 1 0 40 75 1 0 40 76 1 0 37 71 1 0 37 72 1 0 37 73 1 0 34 70 1 0 33 69 1 0 7 49 1 1 9 50 1 1 10 51 1 0 10 52 1 0 12 53 1 1 14 54 1 0 14 55 1 0 15 56 1 6 16 57 1 0 17 58 1 1 18 59 1 0 19 60 1 1 20 61 1 0 21 62 1 1 22 63 1 0 23 64 1 6 24 65 1 0 25 66 1 6 26 67 1 0 4 48 1 0 M END 3D SDF for NP0138714 (Lethedioside A)Mrv1652306292220322D 44 48 0 0 1 0 999 V2000 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 25 27 1 1 0 0 0 27 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 32 35 1 6 0 0 0 31 36 1 1 0 0 0 30 37 1 6 0 0 0 24 38 1 6 0 0 0 23 39 1 1 0 0 0 22 40 1 6 0 0 0 17 41 1 0 0 0 0 41 42 1 0 0 0 0 4 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > <DATABASE_ID> NP0138714 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(OC)C=C2)C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C29H34O15/c1-37-13-7-19-22(14(30)9-17(42-19)12-4-5-16(38-2)18(6-12)39-3)20(8-13)43-29-27(36)25(34)24(33)21(44-29)11-41-28-26(35)23(32)15(31)10-40-28/h4-9,15,21,23-29,31-36H,10-11H2,1-3H3/t15-,21-,23+,24-,25+,26-,27-,28+,29-/m1/s1 > <INCHI_KEY> OQEZCWWFGXYLQY-YUYUGGDUSA-N > <FORMULA> C29H34O15 > <MOLECULAR_WEIGHT> 622.576 > <EXACT_MASS> 622.189770395 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 78 > <JCHEM_AVERAGE_POLARIZABILITY> 62.35269396692289 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(3,4-dimethoxyphenyl)-7-methoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one > <ALOGPS_LOGP> 0.30 > <JCHEM_LOGP> -1.2177628169999997 > <ALOGPS_LOGS> -2.80 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.456744042034948 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.922437188209015 > <JCHEM_PKA_STRONGEST_BASIC> -3.526580404084756 > <JCHEM_POLAR_SURFACE_AREA> 212.28999999999996 > <JCHEM_REFRACTIVITY> 146.93689999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.79e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(3,4-dimethoxyphenyl)-7-methoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138714 (Lethedioside A)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 -8.002 1.540 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -6.668 2.310 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -5.335 1.540 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.667 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 0.000 -0.000 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.668 -14.630 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 6.668 -16.170 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 9.336 -14.630 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 9.336 -11.550 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 5.335 -0.000 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.001 3.850 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 8 CONECT 4 3 5 43 CONECT 5 4 6 CONECT 6 5 7 9 CONECT 7 6 8 CONECT 8 7 3 CONECT 9 6 10 15 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 19 CONECT 14 13 15 16 CONECT 15 14 9 CONECT 16 14 17 CONECT 17 16 18 41 CONECT 18 17 19 CONECT 19 18 13 20 CONECT 20 19 21 CONECT 21 20 22 26 CONECT 22 21 23 40 CONECT 23 22 24 39 CONECT 24 23 25 38 CONECT 25 24 26 27 CONECT 26 25 21 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 34 CONECT 30 29 31 37 CONECT 31 30 32 36 CONECT 32 31 33 35 CONECT 33 32 34 CONECT 34 33 29 CONECT 35 32 CONECT 36 31 CONECT 37 30 CONECT 38 24 CONECT 39 23 CONECT 40 22 CONECT 41 17 42 CONECT 42 41 CONECT 43 4 44 CONECT 44 43 MASTER 0 0 0 0 0 0 0 0 44 0 96 0 END SMILES for NP0138714 (Lethedioside A)COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(OC)C=C2)C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C1 INCHI for NP0138714 (Lethedioside A)InChI=1S/C29H34O15/c1-37-13-7-19-22(14(30)9-17(42-19)12-4-5-16(38-2)18(6-12)39-3)20(8-13)43-29-27(36)25(34)24(33)21(44-29)11-41-28-26(35)23(32)15(31)10-40-28/h4-9,15,21,23-29,31-36H,10-11H2,1-3H3/t15-,21-,23+,24-,25+,26-,27-,28+,29-/m1/s1 3D Structure for NP0138714 (Lethedioside A) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C29H34O15 | |||||||||||||||
Average Mass | 622.5760 Da | |||||||||||||||
Monoisotopic Mass | 622.18977 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | 221289-31-2 | |||||||||||||||
SMILES | COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(OC)C=C2)C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C29H34O15/c1-37-13-7-19-22(14(30)9-17(42-19)12-4-5-16(38-2)18(6-12)39-3)20(8-13)43-29-27(36)25(34)24(33)21(44-29)11-41-28-26(35)23(32)15(31)10-40-28/h4-9,15,21,23-29,31-36H,10-11H2,1-3H3/t15-,21-,23+,24-,25+,26-,27-,28+,29-/m1/s1 | |||||||||||||||
InChI Key | OQEZCWWFGXYLQY-YUYUGGDUSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
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 |