NPASS Compound

Natural Product: NPC51301

Natural Product ID	NPC51301
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	RSSOHPVAYWXBAJ-HNYAIUIYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 153161 0 0 0 0 0 0 0 0999 V2000 6.2953 -1.6683 2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 -2.2250 1.3131 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0362 -1.2138 0.4155 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0576 -2.0620 -0.8777 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6407 -2.6737 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 -1.4120 -0.5231 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4696 -1.4190 -0.2595 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7042 -2.2298 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 -1.9135 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -0.7653 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 -0.5354 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 0.6390 -1.6260 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8072 1.2325 -2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 1.4627 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 0.3601 -0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8081 0.8936 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 0.0484 -0.3717 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8704 0.8875 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 0.5693 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 -0.9145 0.7284 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1107 -1.5050 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 1.4639 -0.9426 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 1.6182 -1.3312 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0270 1.1089 -0.2116 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0289 2.1967 0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1811 3.3618 0.5767 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4003 3.8621 -0.6237 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9944 4.1839 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 4.6369 -1.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 2.9315 -1.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9457 4.3811 1.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0662 1.9092 0.8768 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2749 2.2216 0.2641 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1961 1.0710 0.0583 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5794 1.5953 -0.2981 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.0748 2.3306 0.9264 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9718 3.0790 1.6251 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6521 2.5049 2.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8210 2.2740 3.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8690 3.3365 0.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0875 3.1898 0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4282 0.5466 -0.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7325 0.3349 -1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7008 -0.0577 -0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4619 -1.0787 0.3801 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6556 -1.6682 1.0302 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3749 -2.6380 0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7823 -2.9125 -1.1709 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3117 -2.7356 -1.2606 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5595 -4.0676 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7260 -2.0661 -0.2388 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4552 -2.2323 -2.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6391 -3.8193 0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1823 -2.3717 2.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 -2.9833 -0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8822 -2.5043 0.3231 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8090 -3.5606 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1628 -3.5010 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6864 -2.1013 -0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2598 -1.8549 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7494 -0.5555 -1.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8011 -0.0833 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3134 -0.8588 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3047 1.3171 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4854 1.5746 -0.1475 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9310 3.0365 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6527 0.7382 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8638 0.9422 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5959 1.9192 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2262 0.0630 1.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2480 1.4284 1.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6969 -1.0214 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3930 -1.2785 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4066 -1.8463 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8790 -2.2807 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 -0.5935 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 -3.1452 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7105 -0.3505 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -1.4451 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 -3.3533 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 -3.2002 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 -0.7053 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -1.7782 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -2.1128 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 -3.3100 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -2.7155 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 -0.3516 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 -1.4613 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 0.1869 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 2.2117 -2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 0.5908 -3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 2.4149 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 1.5425 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 0.1583 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8567 1.2398 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 1.8100 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 0.3668 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 1.9443 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 0.7999 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 1.0506 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 1.0135 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 -1.2573 2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -2.5744 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 -0.9778 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4045 0.9668 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4283 1.0061 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3847 2.5696 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4934 2.9986 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8315 4.8451 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0603 4.9390 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4954 3.3146 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 5.2035 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7181 4.5718 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0158 2.5994 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2383 0.4062 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4633 2.2516 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5933 1.6063 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4190 4.0965 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0712 3.2561 3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0478 1.6006 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1686 1.3574 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6860 3.9212 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1058 0.7770 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5301 1.0082 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7739 -0.7143 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3378 -0.8986 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3974 -2.1907 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9819 -4.0049 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0728 -2.1841 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 -4.4168 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9768 -4.7783 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4854 -3.9217 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3152 -2.7110 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4760 -3.7149 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0557 -3.3218 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3470 -4.5496 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8901 -3.6332 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8456 -4.1625 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0714 -3.9183 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4895 -1.9965 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4381 -1.9625 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0005 -2.6340 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5067 1.4761 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4873 2.0520 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0497 3.6527 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7218 3.2632 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2869 3.1576 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8691 1.0026 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4197 -0.3349 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1823 0.0662 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6440 2.1503 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9455 -0.1001 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8238 -0.6014 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 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 1 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 12 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 1 0 28 29 1 0 27 30 1 0 26 31 1 0 25 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 36 41 1 0 35 42 1 0 34 43 1 0 24 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 48 52 1 0 47 53 1 0 46 54 1 0 4 55 1 0 56 55 1 6 56 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 2 0 62 64 1 0 64 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 68 69 2 0 68 70 1 0 65 71 1 1 59 72 1 0 72 73 1 0 56 2 1 0 20 3 1 0 30 23 1 0 40 33 1 0 51 45 1 0 73 56 1 0 20 6 1 0 17 7 1 0 15 10 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 1 3 78 1 6 4 79 1 6 5 80 1 0 5 81 1 0 6 82 1 6 7 83 1 1 8 84 1 0 8 85 1 0 9 86 1 0 11 87 1 0 11 88 1 0 12 89 1 6 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 16 94 1 0 16 95 1 0 16 96 1 0 17 97 1 6 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 21102 1 0 21103 1 0 21104 1 0 23105 1 6 24106 1 1 25107 1 6 26108 1 1 27109 1 6 28110 1 0 28111 1 0 29112 1 0 31113 1 0 33114 1 6 34115 1 1 35116 1 6 36117 1 1 37118 1 1 38119 1 0 38120 1 0 39121 1 0 41122 1 0 42123 1 0 43124 1 0 45125 1 1 46126 1 1 47127 1 6 48128 1 6 49129 1 6 50130 1 0 50131 1 0 50132 1 0 52133 1 0 53134 1 0 54135 1 0 57136 1 0 57137 1 0 58138 1 0 58139 1 0 59140 1 1 60141 1 0 60142 1 0 64143 1 0 64144 1 0 66145 1 0 66146 1 0 66147 1 0 67148 1 0 67149 1 0 70150 1 0 71151 1 0 72152 1 0 72153 1 0 M END

Standard InCHIKey	RSSOHPVAYWXBAJ-HNYAIUIYSA-N
Standard InCHI	InChI=1S/C51H80O22/c1-22-35-30(73-51(22)13-8-24(21-66-51)20-65-34(56)17-48(3,64)16-33(54)55)15-29-27-7-6-25-14-26(9-11-49(25,4)28(27)10-12-50(29,35)5)68-47-44(72-45-41(62)39(60)36(57)23(2)67-45)43(38(59)32(19-53)70-47)71-46-42(63)40(61)37(58)31(18-52)69-46/h6,22-24,26-32,35-47,52-53,57-64H,7-21H2,1-5H3,(H,54,55)/t22-,23-,24-,26-,27+,28-,29-,30-,31+,32+,35-,36-,37+,38+,39+,40-,41+,42+,43-,44+,45-,46-,47+,48-,49-,50-,51+/m0/s1
SMILES	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O[C@@]21CC[C@@H](COC(=O)C[C@](C)(CC(=O)O)O)CO2

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1044.51	Volume:	999.119 ? Van der Waals volume.
Dense:	1.045	LogP:	0.913 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.739 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.949 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	15.0	Rigid Bonds:	50.0
TPSA:	339.74 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	11.0	Rings:	9.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.076	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.107	Fsp³:	0.922
MCE-18:	242.755 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.498	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.16	Promiscuous compounds:	0.532

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.453	MDCK Permeability:	-5.166
Pgp-inhibitor:	0.0	Pgp-substrate:	0.764
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.0
20% Bioavailability (F20%):	0.261	30% Bioavailability (F30%):	0.923
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.075
Plasma Protein Binding (PPB):	57.801%	Volume Distribution (VD):	-0.531
Fu:	42.571% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.002
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.003
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.995
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.836
HLM stability:	0.0 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

0.366

Half-life (T1/2):

2.831

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.963	Drug-induced Liver Injury (DILI):	0.851
AMES Toxicity:	0.813	Rat Oral Acute Toxicity:	0.005
Maximum Recommended Daily Dose:	0.014	Skin Sensitization:	1.0
Carcinogencity:	0.378	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.677	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.563	RPMI-8226 Immunitoxicity:	0.336
A549 Cytotoxicity:	0.698	Hek293 Cytotoxicity:	0.515
BCF:	0.53 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.222 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.669 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.719 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO19342	Bryocladia cuspidata	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20313	Crotalus mitchellii	Species	Viperidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC51301 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	21176
0.1-0.2	24684
0.2-0.3	3171
0.3-0.4	629
0.4-0.5	113
0.5-0.6	49
0.6-0.7	30
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7818	Intermediate Similarity	NPC300557
0.7636	Intermediate Similarity	NPC602423
0.7179	Intermediate Similarity	NPC309278
0.6752	Remote Similarity	NPC6806
0.6562	Remote Similarity	NPC477808
0.6555	Remote Similarity	NPC480555
0.6555	Remote Similarity	NPC150372
0.6532	Remote Similarity	NPC477811
0.6466	Remote Similarity	NPC113044
0.6466	Remote Similarity	NPC283829
0.6466	Remote Similarity	NPC161676
0.6303	Remote Similarity	NPC470433
0.6303	Remote Similarity	NPC46190
0.6303	Remote Similarity	NPC171073
0.627	Remote Similarity	NPC480553
0.625	Remote Similarity	NPC248746
0.623	Remote Similarity	NPC102016
0.623	Remote Similarity	NPC95051
0.6216	Remote Similarity	NPC181845
0.6186	Remote Similarity	NPC14704
0.6154	Remote Similarity	NPC470432
0.6154	Remote Similarity	NPC230507
0.6111	Remote Similarity	NPC480554
0.6094	Remote Similarity	NPC31896
0.608	Remote Similarity	NPC475333
0.608	Remote Similarity	NPC224098
0.608	Remote Similarity	NPC208383
0.6032	Remote Similarity	NPC194207
0.6032	Remote Similarity	NPC22779
0.6016	Remote Similarity	NPC150057
0.6016	Remote Similarity	NPC147753
0.6	Remote Similarity	NPC269297
0.6	Remote Similarity	NPC222202
0.5984	Remote Similarity	NPC218571
0.5984	Remote Similarity	NPC487615
0.5948	Remote Similarity	NPC206003
0.5948	Remote Similarity	NPC473610
0.5935	Remote Similarity	NPC42171
0.5909	Remote Similarity	NPC480556
0.5854	Remote Similarity	NPC477809
0.5802	Remote Similarity	NPC232054
0.5778	Remote Similarity	NPC210569
0.5738	Remote Similarity	NPC475351
0.5656	Remote Similarity	NPC305423
0.563	Remote Similarity	NPC224314
0.563	Remote Similarity	NPC477807
0.562	Remote Similarity	NPC125324
0.5581	Remote Similarity	NPC13193
0.5556	Remote Similarity	NPC249553
0.5556	Remote Similarity	NPC182900
0.554	Remote Similarity	NPC305771
0.554	Remote Similarity	NPC94072
0.554	Remote Similarity	NPC169816
0.5504	Remote Similarity	NPC475550
0.5433	Remote Similarity	NPC51172
0.5433	Remote Similarity	NPC49032
0.5429	Remote Similarity	NPC244431
0.5349	Remote Similarity	NPC97700
0.5349	Remote Similarity	NPC30856
0.5344	Remote Similarity	NPC32361
0.5338	Remote Similarity	NPC83137
0.5324	Remote Similarity	NPC15918
0.5323	Remote Similarity	NPC141433
0.5319	Remote Similarity	NPC263359
0.5317	Remote Similarity	NPC473601
0.5312	Remote Similarity	NPC48886
0.5312	Remote Similarity	NPC94881
0.5271	Remote Similarity	NPC475182
0.5231	Remote Similarity	NPC73243
0.5231	Remote Similarity	NPC244086
0.5231	Remote Similarity	NPC184617
0.5231	Remote Similarity	NPC84956
0.5197	Remote Similarity	NPC98696
0.5191	Remote Similarity	NPC475319
0.5152	Remote Similarity	NPC247037
0.512	Remote Similarity	NPC94272
0.512	Remote Similarity	NPC6295
0.5078	Remote Similarity	NPC40440
0.5076	Remote Similarity	NPC115165
0.5074	Remote Similarity	NPC132080
0.5038	Remote Similarity	NPC151134
0.5037	Remote Similarity	NPC249265

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC51301 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6335
0.1-0.2	2737
0.2-0.3	67
0.3-0.4	7
0.4-0.5	3
0.5-0.6	0
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6016	Remote Similarity	NPD8450	Suspended

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data