Showing NP-Card for sibiricoside a (NP0171830)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-03 08:30:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-03 08:30:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0171830 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | sibiricoside a | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Sibiricoside A belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. sibiricoside a is found in Aspidistra elatior, Polygonatum sibiricum and Reineckea carnea. Sibiricoside A is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0171830 (sibiricoside a)Mrv1533004261502502D 85 94 0 0 0 0 999 V2000 3.1293 -1.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -2.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -2.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 -3.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 -3.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -4.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -3.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 -4.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -4.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -3.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 -3.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 -2.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 -2.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 -4.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 -4.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 -4.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 -5.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -4.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -5.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -1.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 -1.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3313 -2.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1513 -1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4826 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3026 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7913 -1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6112 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0999 -2.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7686 -3.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 -3.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4600 -2.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1286 -3.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6400 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 -3.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 -3.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -3.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9199 -2.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4086 -2.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0773 -3.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5659 -4.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2346 -5.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7233 -5.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3859 -4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8746 -4.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6946 -4.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0259 -4.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8459 -3.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1772 -3.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9972 -3.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3345 -4.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1545 -4.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0032 -5.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4919 -6.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3119 -5.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8006 -6.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6206 -6.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9519 -5.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7718 -5.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4632 -5.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7945 -4.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6432 -5.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6386 -4.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1833 -5.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8520 -6.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3406 -6.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1606 -6.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6493 -7.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4693 -7.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9580 -8.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3180 -8.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8067 -8.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4980 -8.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1667 -9.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0093 -7.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1893 -7.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 -3.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5372 -3.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2286 -2.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5599 -2.0339 0.0000 O 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 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 3 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 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 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 25 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 24 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 22 40 1 0 0 0 0 40 41 1 0 0 0 0 3 41 1 0 0 0 0 41 42 1 0 0 0 0 30 43 1 0 0 0 0 43 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 46 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 60 67 1 0 0 0 0 67 68 1 0 0 0 0 58 69 1 0 0 0 0 51 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 73 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 71 80 1 0 0 0 0 80 81 1 0 0 0 0 49 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 44 84 1 0 0 0 0 84 85 1 0 0 0 0 M END 3D MOL for NP0171830 (sibiricoside a)RDKit 3D 179188 0 0 0 0 0 0 0 0999 V2000 10.3565 2.7214 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3409 2.0333 1.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7920 1.0409 0.4746 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8531 0.1193 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5791 -0.5912 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6746 -1.4855 0.5406 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9876 -2.4906 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4105 -2.2219 1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0764 -1.4924 2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0844 -0.7410 1.9931 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3145 -1.4224 2.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3334 -1.0436 1.5173 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3713 -1.9753 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5772 -3.3019 0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1296 0.3497 0.9532 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3896 0.8602 0.6489 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4863 1.2649 1.9552 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4111 1.7082 2.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2659 0.6269 2.5940 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1683 1.4447 2.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8102 0.3137 1.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 0.2148 0.4329 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1712 -1.1463 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2733 -0.7200 -1.1498 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8439 -0.7258 -0.8568 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4752 -1.2137 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -1.1532 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -0.5153 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -0.5857 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 0.3409 -0.6424 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3543 0.5590 -0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 0.1046 -1.0992 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0128 -0.8747 -0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -0.7752 -0.1622 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0287 -2.1427 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4626 -3.0514 0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1008 0.2329 -0.9732 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3533 0.5450 -0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3073 0.1255 -1.3547 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5966 1.2909 -2.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3876 0.8853 -3.2326 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5720 2.0646 -4.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3516 2.5396 -4.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7487 0.4335 -2.7304 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6969 1.2976 -3.2388 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6755 0.5017 -1.1913 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8638 0.3674 -0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4120 1.4872 -0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5992 1.8676 -0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7197 1.4930 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8351 2.4689 1.2051 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.9258 3.7754 0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5812 2.3908 1.9991 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8657 3.5946 2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6345 1.3361 1.4403 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4527 1.4129 2.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5360 -0.4137 -0.7301 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5993 -0.4121 0.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8821 -1.6288 1.2198 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2115 -1.5890 1.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6647 -2.6279 2.3346 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8882 -3.9199 1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7660 -4.4219 0.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9457 -2.8303 3.6232 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1545 -4.1887 3.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5042 -2.5174 3.5487 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2284 -1.5099 4.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9444 -2.1342 2.2206 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9701 -1.1285 2.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3335 1.5161 -1.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0616 2.5296 -1.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 1.2031 -1.7768 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3969 0.8814 -3.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 1.6543 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 1.5920 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 0.2661 -1.2485 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3822 -0.5535 -2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 0.5464 -1.0379 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6204 1.2948 -2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 1.7383 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8912 0.5522 -1.7041 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2700 0.3294 -3.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 0.5829 -0.9890 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9921 1.7204 -0.6745 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3209 2.8924 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1053 3.1856 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3119 2.1365 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6179 3.5835 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6698 0.6770 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5123 -0.6560 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0070 0.0612 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8090 -1.2307 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3298 -0.8543 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6039 -3.3954 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9624 -2.7160 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9648 -2.0288 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1272 -2.9417 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6770 -2.8730 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1282 -0.7859 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2792 -1.0662 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4150 -1.9077 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1833 -1.6238 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8302 -3.9020 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5667 0.3347 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3049 1.8337 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1270 2.1618 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0827 2.5118 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5438 0.4911 3.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5662 1.1844 3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 0.8353 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 -1.7057 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0526 -1.7293 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4829 -1.5211 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 -1.4937 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 -2.2898 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 -0.5670 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 -1.7241 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 -1.6280 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5183 -0.4284 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -0.0844 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7416 -0.4007 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 -0.4551 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1002 -2.0535 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8874 -2.5881 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5053 -3.9852 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1703 -0.2057 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8101 -0.4997 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8329 0.1095 -3.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2098 1.7617 -5.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1291 2.8902 -3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7890 1.7193 -4.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9367 -0.5618 -3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6190 0.9208 -3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3048 1.5428 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7337 2.3497 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6982 0.4738 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6053 1.6910 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7345 2.2960 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8181 3.9503 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8268 2.1387 3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4272 4.3571 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1200 0.3699 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0807 2.3106 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7044 -1.4323 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9090 -2.3521 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7289 -2.3361 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3318 -4.7014 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7095 -3.6739 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8375 -5.4056 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4465 -2.2025 4.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9566 -4.2285 4.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9435 -3.4036 3.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9985 -1.3960 5.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3176 -3.0069 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4195 -1.4055 3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 1.8300 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 2.4260 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 2.1531 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4685 -0.1027 -3.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 2.0101 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 2.3960 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 2.4428 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 1.7529 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 -1.4713 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -0.7383 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 0.0471 -3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 1.1971 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 2.1976 -2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7307 0.7092 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.2227 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3518 2.4504 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2402 -0.1900 -3.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -0.1508 -3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4332 1.3539 -3.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7733 -0.2660 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7221 2.0464 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8350 3.5727 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 3.4976 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 2.6157 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 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 12 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 3 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 74 1 0 74 75 1 0 75 76 1 0 76 77 1 6 76 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 6 81 83 1 0 83 84 1 0 84 85 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 46 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 61 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 37 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 84 3 1 0 72 32 1 0 19 10 1 0 83 22 1 0 57 39 1 0 68 59 1 0 81 24 1 0 55 48 1 0 78 25 1 0 76 28 1 0 1 86 1 0 1 87 1 0 1 88 1 0 4 89 1 0 4 90 1 0 5 91 1 0 5 92 1 0 6 93 1 6 7 94 1 0 7 95 1 0 7 96 1 0 8 97 1 0 8 98 1 0 10 99 1 6 12100 1 1 13101 1 0 13102 1 0 14103 1 0 15104 1 6 16105 1 0 17106 1 6 18107 1 0 19108 1 1 20109 1 0 22110 1 1 23111 1 0 23112 1 0 24113 1 6 25114 1 6 26115 1 0 26116 1 0 27117 1 0 29118 1 0 29119 1 0 30120 1 6 74160 1 0 74161 1 0 75162 1 0 75163 1 0 77164 1 0 77165 1 0 77166 1 0 78167 1 1 79168 1 0 79169 1 0 80170 1 0 80171 1 0 82172 1 0 82173 1 0 82174 1 0 83175 1 6 84176 1 6 85177 1 0 85178 1 0 85179 1 0 32121 1 6 34122 1 1 35123 1 0 35124 1 0 36125 1 0 37126 1 6 39127 1 6 41128 1 6 42129 1 0 42130 1 0 43131 1 0 44132 1 1 45133 1 0 46134 1 6 48135 1 1 50136 1 0 50137 1 0 51138 1 1 52139 1 0 53140 1 1 54141 1 0 55142 1 6 56143 1 0 57144 1 6 59145 1 6 61146 1 1 62147 1 0 62148 1 0 63149 1 0 64150 1 1 65151 1 0 66152 1 1 67153 1 0 68154 1 6 69155 1 0 70156 1 1 71157 1 0 72158 1 6 73159 1 0 M END 3D SDF for NP0171830 (sibiricoside a)Mrv1533004261502502D 85 94 0 0 0 0 999 V2000 3.1293 -1.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -2.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -2.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 -3.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 -3.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -4.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -3.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 -4.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -4.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -3.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 -3.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 -2.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 -2.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 -4.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 -4.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 -4.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 -5.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -4.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -5.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -1.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 -1.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3313 -2.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1513 -1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4826 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3026 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7913 -1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6112 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0999 -2.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7686 -3.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 -3.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4600 -2.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1286 -3.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6400 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 -3.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 -3.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -3.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9199 -2.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4086 -2.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0773 -3.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5659 -4.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2346 -5.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7233 -5.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3859 -4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8746 -4.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6946 -4.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0259 -4.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8459 -3.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1772 -3.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9972 -3.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3345 -4.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1545 -4.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0032 -5.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4919 -6.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3119 -5.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8006 -6.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6206 -6.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9519 -5.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7718 -5.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4632 -5.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7945 -4.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6432 -5.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6386 -4.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1833 -5.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8520 -6.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3406 -6.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1606 -6.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6493 -7.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4693 -7.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9580 -8.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3180 -8.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8067 -8.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4980 -8.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1667 -9.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0093 -7.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1893 -7.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 -3.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5372 -3.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2286 -2.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5599 -2.0339 0.0000 O 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 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 3 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 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 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 25 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 24 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 22 40 1 0 0 0 0 40 41 1 0 0 0 0 3 41 1 0 0 0 0 41 42 1 0 0 0 0 30 43 1 0 0 0 0 43 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 46 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 60 67 1 0 0 0 0 67 68 1 0 0 0 0 58 69 1 0 0 0 0 51 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 73 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 71 80 1 0 0 0 0 80 81 1 0 0 0 0 49 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 44 84 1 0 0 0 0 84 85 1 0 0 0 0 M END > <DATABASE_ID> NP0171830 > <DATABASE_NAME> NP-MRD > <SMILES> COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C57H94O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-60)80-54)83-51-43(70)36(63)29(62)21-76-51/h6,22-23,25-54,58-73H,7-21H2,1-5H3 > <INCHI_KEY> OTWKACNCVAYEGM-UHFFFAOYSA-N > <FORMULA> C57H94O28 > <MOLECULAR_WEIGHT> 1227.351 > <EXACT_MASS> 1226.593162387 > <JCHEM_ACCEPTOR_COUNT> 28 > <JCHEM_ATOM_COUNT> 179 > <JCHEM_AVERAGE_POLARIZABILITY> 129.62113037430905 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 16 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> -0.97 > <JCHEM_LOGP> -3.815114901000001 > <ALOGPS_LOGS> -2.76 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.096420309554752 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.677231287009937 > <JCHEM_PKA_STRONGEST_BASIC> -3.672686771973492 > <JCHEM_POLAR_SURFACE_AREA> 434.4400000000001 > <JCHEM_REFRACTIVITY> 284.6311999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 19 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.11e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0171830 (sibiricoside a)HEADER PROTEIN 26-APR-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-APR-15 0 HETATM 1 C UNK 0 5.841 -2.452 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 5.850 -3.992 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 7.188 -4.755 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.290 -6.006 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.757 -5.853 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.859 -7.104 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.494 -8.507 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.327 -6.952 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 1.429 -8.203 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.104 -8.050 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.738 -6.647 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.271 -6.495 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.905 -5.091 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.437 -4.939 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.169 -7.746 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.701 -7.593 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.534 -9.149 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.433 -10.400 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.002 -9.301 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.368 -10.705 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 7.806 -3.344 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 9.339 -3.497 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.668 -2.719 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 11.818 -3.743 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.349 -3.573 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 13.968 -2.163 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 15.498 -1.993 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.410 -3.234 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 17.941 -3.065 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 18.853 -4.305 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 18.235 -5.716 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 16.704 -5.885 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 15.792 -4.645 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 15.173 -6.055 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 14.261 -4.814 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 13.643 -6.225 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 12.112 -6.394 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 11.200 -5.153 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 10.438 -6.491 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 9.668 -5.001 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 8.338 -5.779 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 8.186 -7.311 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 20.384 -4.136 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 21.296 -5.377 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 20.678 -6.787 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 21.590 -8.028 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 20.971 -9.438 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 21.884 -10.679 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 23.120 -7.858 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 24.033 -9.099 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 25.563 -8.929 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 26.182 -7.519 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 27.712 -7.349 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 28.331 -5.939 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 29.861 -5.769 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 28.624 -8.590 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 30.155 -8.420 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 28.006 -10.000 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 28.918 -11.241 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 30.449 -11.072 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 31.361 -12.312 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 32.892 -12.143 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 33.510 -10.732 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 35.041 -10.563 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 32.598 -9.492 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 33.216 -8.081 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 31.067 -9.661 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 31.059 -8.121 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 26.475 -10.170 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 25.857 -11.580 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 26.769 -12.821 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 28.300 -12.652 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 29.212 -13.892 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 30.743 -13.723 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 31.655 -14.963 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 28.594 -15.303 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 29.506 -16.543 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 27.063 -15.472 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 26.445 -16.883 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 26.151 -14.231 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 24.620 -14.401 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 23.739 -6.448 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 25.269 -6.278 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 22.827 -5.207 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 23.445 -3.797 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 21 41 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 19 CONECT 11 10 12 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 CONECT 15 12 16 17 CONECT 16 15 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 10 20 CONECT 20 19 CONECT 21 3 22 CONECT 22 21 23 40 CONECT 23 22 24 CONECT 24 23 25 38 CONECT 25 24 26 35 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 33 CONECT 29 28 30 CONECT 30 29 31 43 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 28 34 35 CONECT 34 33 CONECT 35 33 25 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 24 39 40 CONECT 39 38 CONECT 40 38 22 41 CONECT 41 40 3 42 CONECT 42 41 CONECT 43 30 44 CONECT 44 43 45 84 CONECT 45 44 46 CONECT 46 45 47 49 CONECT 47 46 48 CONECT 48 47 CONECT 49 46 50 82 CONECT 50 49 51 CONECT 51 50 52 69 CONECT 52 51 53 CONECT 53 52 54 56 CONECT 54 53 55 CONECT 55 54 CONECT 56 53 57 58 CONECT 57 56 CONECT 58 56 59 69 CONECT 59 58 60 CONECT 60 59 61 67 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 67 CONECT 66 65 CONECT 67 65 60 68 CONECT 68 67 CONECT 69 58 51 70 CONECT 70 69 71 CONECT 71 70 72 80 CONECT 72 71 73 CONECT 73 72 74 76 CONECT 74 73 75 CONECT 75 74 CONECT 76 73 77 78 CONECT 77 76 CONECT 78 76 79 80 CONECT 79 78 CONECT 80 78 71 81 CONECT 81 80 CONECT 82 49 83 84 CONECT 83 82 CONECT 84 82 44 85 CONECT 85 84 MASTER 0 0 0 0 0 0 0 0 85 0 188 0 END SMILES for NP0171830 (sibiricoside a)COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O INCHI for NP0171830 (sibiricoside a)InChI=1S/C57H94O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-60)80-54)83-51-43(70)36(63)29(62)21-76-51/h6,22-23,25-54,58-73H,7-21H2,1-5H3 3D Structure for NP0171830 (sibiricoside a) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C57H94O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1227.3510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1226.59316 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C57H94O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-60)80-54)83-51-43(70)36(63)29(62)21-76-51/h6,22-23,25-54,58-73H,7-21H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OTWKACNCVAYEGM-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
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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 | C17536 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 46173928 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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