Showing NP-Card for Polyphyllin II (NP0139058)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:37:41 UTC | |||||||||||||||
Updated at | 2022-06-29 19:37:41 UTC | |||||||||||||||
NP-MRD ID | NP0139058 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Polyphyllin II | |||||||||||||||
Description | Polyphyllin II is found in Paris polyphylla. | |||||||||||||||
Structure | MOL for NP0139058 (Polyphyllin II)Mrv1652306292221372D 60 68 0 0 0 0 999 V2000 8.5863 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7723 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2494 -0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4353 -0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 0.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5574 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 1.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 1.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 -0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 1.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 2.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 1.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 3.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 3.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4139 3.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 4.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 4.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 5.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 4.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 4.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1464 5.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 4.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 6.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 5.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 2.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5974 1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0508 0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6805 0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 -0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 0.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1338 -0.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8744 0.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9677 2.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 0.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -0.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6670 1.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4811 1.0506 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 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 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 37 42 1 0 0 0 0 36 43 1 0 0 0 0 28 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 45 50 1 0 0 0 0 49 51 1 0 0 0 0 48 52 1 0 0 0 0 47 53 1 0 0 0 0 46 54 1 0 0 0 0 27 55 1 0 0 0 0 20 56 1 0 0 0 0 12 57 1 0 0 0 0 6 58 1 0 0 0 0 5 59 1 0 0 0 0 59 60 1 0 0 0 0 2 60 1 0 0 0 0 M END 3D MOL for NP0139058 (Polyphyllin II)RDKit 3D 130138 0 0 0 0 0 0 0 0999 V2000 12.5760 1.4392 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0161 0.2714 1.6223 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0523 0.7295 2.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6379 0.8578 2.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2851 0.0780 0.9926 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3142 -0.0003 0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3820 -0.7052 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7876 -1.1904 1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 -1.4896 0.2566 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5127 -1.6097 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 -1.1874 -0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3089 -0.6159 0.6627 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5621 -1.7750 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 -1.4480 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -0.7226 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -0.4088 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 -0.1439 -0.2526 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8689 0.7285 0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0747 0.0886 0.0409 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8049 0.0722 1.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 -0.9894 1.1485 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5323 -0.9789 2.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2420 0.1824 2.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5577 -0.9364 -0.0993 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8872 -1.1580 0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4296 -2.2416 -0.5097 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9324 -3.2196 0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3946 -4.1860 -0.5363 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2884 -5.1823 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9532 -5.7607 0.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8327 -3.5047 -1.8015 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1404 -3.7377 -2.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5916 -2.0307 -1.4126 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7743 -1.6909 -0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4161 0.3836 -0.8199 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1616 1.3319 -0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1713 1.8932 -0.8572 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8522 3.2365 -1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6436 3.9491 0.0991 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0919 5.3794 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3926 3.4378 1.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7498 4.5490 2.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6933 2.7517 0.9295 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6430 3.7558 0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 1.8557 -0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4052 2.3933 -1.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 0.7894 -0.9719 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5095 0.4266 -2.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 0.4374 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 0.9185 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 -0.2370 -0.5318 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1801 -1.2542 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 0.3204 -0.0940 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1544 1.0200 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 1.1755 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 -0.2180 -0.9507 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0729 -0.6077 -2.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 -0.2942 -0.6160 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1478 0.8292 0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7372 1.9719 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0503 1.4734 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6495 1.2142 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5056 2.3700 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8454 -0.2524 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3956 1.7512 3.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1334 0.1023 3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 1.9337 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9799 0.4946 3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1488 -0.9733 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9526 -1.5572 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0832 -2.4132 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 -0.9063 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 -2.6481 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 -2.1467 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7752 -0.0487 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0111 -2.0256 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -2.6939 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 -1.8178 2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 -1.2125 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 0.5251 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -1.1296 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 -0.9321 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0765 -1.9184 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 -1.0802 3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1827 -1.8924 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6270 0.1669 3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 -1.7082 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6421 -2.7835 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2900 -4.6915 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4347 -4.7907 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7329 -6.0151 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7198 -5.9597 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1148 -3.7608 -2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2921 -3.7238 -3.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4234 -1.3965 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5331 -2.0477 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8295 0.2605 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1965 1.4405 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5590 4.0114 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0206 6.0012 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4472 5.7787 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1185 5.4206 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7679 2.8007 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5822 4.3615 2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0231 2.1765 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9442 3.8790 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9224 0.8321 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9608 3.1165 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 1.8898 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 0.8746 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 1.3312 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -0.2885 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 1.3481 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 1.6698 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -0.8021 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 -1.8407 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -2.0180 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 1.1677 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 0.4938 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 2.0532 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1294 1.8084 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6378 1.5723 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 -1.0955 -2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9425 0.2926 -3.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 -1.2907 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3107 -0.2955 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4333 1.1191 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0777 2.8582 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9695 1.6074 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7145 2.2318 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 60 59 1 0 59 58 1 0 58 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 2 0 15 16 1 0 16 17 1 0 17 49 1 0 49 50 1 0 50 51 1 0 51 52 1 6 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 6 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 35 47 1 0 47 48 1 0 9 8 1 0 5 8 1 1 5 4 1 0 4 3 1 0 3 2 1 0 2 1 1 0 2 7 1 0 7 6 1 0 5 59 1 0 6 5 1 0 56 58 1 0 47 19 1 0 56 11 1 0 33 26 1 0 45 37 1 0 53 12 1 0 51 15 1 0 60128 1 0 60129 1 0 60130 1 0 59127 1 1 58126 1 6 9 71 1 6 10 72 1 0 10 73 1 0 11 74 1 6 12 75 1 1 13 76 1 0 13 77 1 0 14 78 1 0 16 79 1 0 16 80 1 0 17 81 1 6 49111 1 0 49112 1 0 50113 1 0 50114 1 0 52115 1 0 52116 1 0 52117 1 0 53118 1 1 54119 1 0 54120 1 0 55121 1 0 55122 1 0 57123 1 0 57124 1 0 57125 1 0 19 82 1 6 21 83 1 6 22 84 1 0 22 85 1 0 23 86 1 0 24 87 1 6 26 88 1 6 28 89 1 1 29 90 1 0 29 91 1 0 30 92 1 0 31 93 1 6 32 94 1 0 33 95 1 6 34 96 1 0 35 97 1 6 37 98 1 6 39 99 1 1 40100 1 0 40101 1 0 40102 1 0 41103 1 1 42104 1 0 43105 1 1 44106 1 0 45107 1 1 46108 1 0 47109 1 6 48110 1 0 4 67 1 0 4 68 1 0 3 65 1 0 3 66 1 0 2 64 1 1 1 61 1 0 1 62 1 0 1 63 1 0 7 69 1 0 7 70 1 0 M END 3D SDF for NP0139058 (Polyphyllin II)Mrv1652306292221372D 60 68 0 0 0 0 999 V2000 8.5863 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7723 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2494 -0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4353 -0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 0.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5574 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 1.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 1.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 -0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 1.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 2.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 1.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 3.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 3.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4139 3.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 4.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 4.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 5.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 4.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 4.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1464 5.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 4.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 6.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 5.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 2.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5974 1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0508 0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6805 0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 -0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 0.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1338 -0.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8744 0.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9677 2.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 0.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -0.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6670 1.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4811 1.0506 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 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 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 37 42 1 0 0 0 0 36 43 1 0 0 0 0 28 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 45 50 1 0 0 0 0 49 51 1 0 0 0 0 48 52 1 0 0 0 0 47 53 1 0 0 0 0 46 54 1 0 0 0 0 27 55 1 0 0 0 0 20 56 1 0 0 0 0 12 57 1 0 0 0 0 6 58 1 0 0 0 0 5 59 1 0 0 0 0 59 60 1 0 0 0 0 2 60 1 0 0 0 0 M END > <DATABASE_ID> NP0139058 > <DATABASE_NAME> NP-MRD > <SMILES> CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C2O)OC11CCC(C)CO1 > <INCHI_IDENTIFIER> InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-39-35(51)33(49)31(47)21(3)54-39)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3 > <INCHI_KEY> AWKXNOOUWFJCMU-UHFFFAOYSA-N > <FORMULA> C44H70O16 > <MOLECULAR_WEIGHT> 855.028 > <EXACT_MASS> 854.466386174 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 130 > <JCHEM_AVERAGE_POLARIZABILITY> 93.70653722648804 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol > <ALOGPS_LOGP> 1.42 > <JCHEM_LOGP> 1.292043425666667 > <ALOGPS_LOGS> -3.54 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.263862080337969 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.80476325551334 > <JCHEM_PKA_STRONGEST_BASIC> -2.9811434808673622 > <JCHEM_POLAR_SURFACE_AREA> 235.67999999999995 > <JCHEM_REFRACTIVITY> 209.99960000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.49e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139058 (Polyphyllin II)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 16.028 0.271 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 14.508 0.520 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.532 -0.671 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.013 -0.421 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 11.469 1.020 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.374 -0.063 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 9.006 0.644 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.255 2.164 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 10.778 2.396 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 7.887 2.871 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.792 1.788 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.483 0.412 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.637 -0.875 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.100 -0.785 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.408 0.591 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.255 1.878 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.563 3.254 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.026 3.343 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.180 2.057 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.871 0.681 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.025 -0.606 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.487 -0.517 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.204 0.859 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.642 2.146 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.741 0.949 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.432 2.325 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.970 2.415 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.661 3.791 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.815 5.077 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.277 4.988 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.586 3.612 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.431 6.275 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 0.106 6.185 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -4.506 6.454 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.660 7.740 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.203 9.181 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.001 10.143 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.714 9.297 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.121 7.812 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.273 9.841 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 0.918 8.865 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -3.073 11.682 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -5.688 9.588 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -6.198 3.880 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -7.045 2.594 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.582 2.683 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.428 1.396 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.737 0.020 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.200 -0.069 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.353 1.217 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -6.508 -1.445 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.583 -1.266 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -10.966 1.486 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -9.273 4.059 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -4.816 1.128 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 3.562 -0.696 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 8.315 -0.884 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 10.606 -1.585 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 12.445 2.211 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 13.965 1.961 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 60 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 9 59 CONECT 6 5 7 58 CONECT 7 6 8 12 CONECT 8 7 9 10 CONECT 9 8 5 CONECT 10 8 11 CONECT 11 10 12 16 CONECT 12 11 7 13 57 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 11 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 15 21 56 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 19 CONECT 25 23 26 CONECT 26 25 27 31 CONECT 27 26 28 55 CONECT 28 27 29 44 CONECT 29 28 30 34 CONECT 30 29 31 32 CONECT 31 30 26 CONECT 32 30 33 CONECT 33 32 CONECT 34 29 35 CONECT 35 34 36 39 CONECT 36 35 37 43 CONECT 37 36 38 42 CONECT 38 37 39 40 CONECT 39 38 35 CONECT 40 38 41 CONECT 41 40 CONECT 42 37 CONECT 43 36 CONECT 44 28 45 CONECT 45 44 46 50 CONECT 46 45 47 54 CONECT 47 46 48 53 CONECT 48 47 49 52 CONECT 49 48 50 51 CONECT 50 49 45 CONECT 51 49 CONECT 52 48 CONECT 53 47 CONECT 54 46 CONECT 55 27 CONECT 56 20 CONECT 57 12 CONECT 58 6 CONECT 59 5 60 CONECT 60 59 2 MASTER 0 0 0 0 0 0 0 0 60 0 136 0 END SMILES for NP0139058 (Polyphyllin II)CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C2O)OC11CCC(C)CO1 INCHI for NP0139058 (Polyphyllin II)InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-39-35(51)33(49)31(47)21(3)54-39)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3 3D Structure for NP0139058 (Polyphyllin II) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C44H70O16 | |||||||||||||||
Average Mass | 855.0280 Da | |||||||||||||||
Monoisotopic Mass | 854.46639 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C2O)OC11CCC(C)CO1 | |||||||||||||||
InChI Identifier | InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-39-35(51)33(49)31(47)21(3)54-39)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3 | |||||||||||||||
InChI Key | AWKXNOOUWFJCMU-UHFFFAOYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |