NPASS Compound

Natural Product: NPC70314

Natural Product ID	NPC70314
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	UPDDRXAVYDJOBS-XJCBUFSQSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	52931426
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 159166 0 0 0 0 0 0 0 0999 V2000 5.2286 3.4881 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 2.0607 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 1.2444 -1.4439 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9794 -0.2332 -1.6842 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6953 -1.0192 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -0.0103 -1.4301 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4389 -0.5247 -0.7337 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7080 -1.5841 -1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -1.2389 -1.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -0.4388 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 -0.1639 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 1.0341 -0.9161 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4085 1.8960 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 1.1128 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 0.1099 0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6255 -1.0607 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 0.6391 -0.4436 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1749 1.6427 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 2.1165 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 0.9711 -0.5172 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8654 0.3083 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5102 0.7059 -0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6986 1.2845 -0.2895 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7580 0.2039 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6806 -0.8320 0.4700 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5383 -0.3070 1.8923 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8673 1.0027 1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 1.7350 3.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 0.7985 4.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1995 1.8684 0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8431 -0.1946 2.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1331 -1.0795 3.4025 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5966 -0.3394 4.5993 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0745 -0.6467 4.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8037 -0.5325 3.4963 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2079 -1.4729 2.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2164 -2.4957 2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0288 -2.0519 2.9415 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8407 0.7783 3.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5621 0.3226 5.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8647 -0.6052 5.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5664 -1.6378 0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9613 0.8740 -0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5176 0.9756 -1.9283 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8784 0.3374 -1.8489 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8174 0.6482 -2.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7008 2.0358 -3.5201 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2235 2.3652 -3.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9416 3.7014 -4.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7310 2.3385 -2.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2901 2.9443 -2.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7475 -0.3516 -3.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4024 0.7181 -0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 -0.5979 -0.6907 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -1.7502 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6866 -2.0960 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1154 -2.6440 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1060 -2.0621 -2.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3255 -1.4510 -1.8259 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1136 -0.2769 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2402 -2.4241 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3150 -1.6259 -0.6528 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2618 -2.3065 0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5641 -2.2311 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1225 -0.8278 -0.7124 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1643 -0.3443 0.7330 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7569 -0.4125 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6621 0.2069 2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5336 -0.4435 3.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4193 -1.7669 1.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8987 -1.3070 1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3714 0.0424 -1.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2847 -2.5879 -2.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 3.7273 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 3.7900 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 4.1686 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 1.7233 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 2.0502 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1113 1.5409 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 -0.2984 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 -1.3815 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 -1.9145 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 0.5404 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -0.9894 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -1.6374 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -2.5765 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -1.6828 -2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4301 -1.1019 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 -0.0770 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8605 1.7140 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 2.2030 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 2.8092 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 1.8112 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 0.5587 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -1.0615 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 -2.0482 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 -1.0479 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 1.1018 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.3235 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 2.5807 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 2.6276 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 2.8225 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 0.4448 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 0.6303 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -0.8149 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8402 2.0264 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4973 -0.1498 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5529 -1.5313 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 -1.0824 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 0.8269 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0959 2.4680 3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9015 2.2045 3.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 0.3254 4.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1861 -1.6425 3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4996 0.7517 4.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1798 -1.6217 5.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8496 -0.8512 3.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9323 -0.8625 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7722 -2.1744 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7325 -3.4501 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0311 -2.5972 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7028 1.0070 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2923 1.2460 5.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8463 -1.5884 5.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 -2.2688 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9549 0.5053 -2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7479 -0.7677 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8592 0.5747 -2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1050 2.0628 -4.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6728 1.5961 -4.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9155 3.5839 -5.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7287 4.4222 -3.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9358 4.0492 -3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4387 3.8284 -3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6384 -0.6267 -4.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5329 1.6984 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -3.0072 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2796 -1.4600 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3006 -3.1128 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5978 -3.5263 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4335 -2.9129 -3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6613 -1.3307 -3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9360 -1.0586 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9511 -0.5199 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3188 0.4185 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0498 0.3655 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6821 -2.8606 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5701 -3.1746 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9736 -3.3535 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3045 -2.8963 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1606 -0.8832 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6162 0.6511 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0867 0.1048 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6551 0.2030 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0515 1.2619 2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4584 -0.0693 3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2953 -2.0043 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6127 0.9618 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2083 -1.8302 -2.6375 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 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 35 39 1 0 34 40 1 0 33 41 1 0 25 42 1 0 24 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 47 51 1 0 46 52 1 0 45 53 1 0 4 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 67 70 1 0 66 71 1 0 65 72 1 0 64 73 1 0 20 3 1 0 30 23 1 0 38 32 1 0 50 44 1 0 70 63 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 0 2 78 1 0 3 79 1 6 4 80 1 6 5 81 1 0 5 82 1 0 6 83 1 6 7 84 1 1 8 85 1 0 8 86 1 0 9 87 1 0 11 88 1 0 11 89 1 0 12 90 1 6 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 16 95 1 0 16 96 1 0 16 97 1 0 17 98 1 6 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 21103 1 0 21104 1 0 21105 1 0 23106 1 6 24107 1 0 25108 1 1 26109 1 1 27110 1 0 28111 1 0 28112 1 0 29113 1 0 32114 1 1 33115 1 6 34116 1 0 35117 1 1 36118 1 0 37119 1 0 37120 1 0 37121 1 0 39122 1 0 40123 1 0 41124 1 0 42125 1 0 44126 1 6 45127 1 1 46128 1 0 47129 1 6 48130 1 0 49131 1 0 49132 1 0 49133 1 0 51134 1 0 52135 1 0 53136 1 0 56137 1 0 56138 1 0 57139 1 0 57140 1 0 58141 1 0 58142 1 0 59143 1 6 60144 1 0 60145 1 0 60146 1 0 61147 1 0 61148 1 0 63149 1 1 64150 1 0 65151 1 6 66152 1 6 67153 1 0 68154 1 0 68155 1 0 69156 1 0 71157 1 0 72158 1 0 73159 1 0 M END

Standard InCHIKey	UPDDRXAVYDJOBS-XJCBUFSQSA-N
Standard InCHI	InChI=1S/C52H86O21/c1-8-29-32(66-23(3)10-9-22(2)21-65-47-41(61)40(60)37(57)33(19-53)70-47)18-31-28-12-11-26-17-27(13-15-51(26,6)30(28)14-16-52(29,31)7)69-50-46(73-49-43(63)39(59)36(56)25(5)68-49)44(64)45(34(20-54)71-50)72-48-42(62)38(58)35(55)24(4)67-48/h11,22,24-25,27-50,53-64H,3,8-10,12-21H2,1-2,4-7H3/t22-,24?,25?,27+,28-,29+,30+,31+,32+,33?,34?,35+,36+,37-,38?,39?,40+,41?,42-,43+,44+,45-,46?,47-,48+,49+,50-,51+,52-/m1/s1
SMILES	CC[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1C([C@H]([C@@H](C(CO)O1)O[C@H]1[C@@H](C([C@H](C(C)O1)O)O)O)O)O[C@H]1[C@H](C([C@H](C(C)O1)O)O)O)OC(=C)CC[C@@H](C)CO[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1046.57	Volume:	1018.818 ? Van der Waals volume.
Dense:	1.027	LogP:	1.746 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.87 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.785 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	45.0
TPSA:	325.83 ? Topological Polar Surface Area.	H-Bond Acceptor:	21.0
H-Bond Donor:	12.0	Rings:	8.0
Heavy Atoms:	21.0

MedChem Properties

QED Drug-Likeness Score:	0.065	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.799	Fsp³:	0.923
MCE-18:	159.3 ? 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:	0.675	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:	0.217	Promiscuous compounds:	0.003

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.621	MDCK Permeability:	-5.118
Pgp-inhibitor:	0.0	Pgp-substrate:	0.997
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):	0.039
20% Bioavailability (F20%):	0.693	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.137
Plasma Protein Binding (PPB):	59.797%	Volume Distribution (VD):	-0.354
Fu:	30.758% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.114
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:	0.0
CYP3A4-inhibitor:	0.071	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.079
HLM stability:	0.079 ? 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):

0.108

Half-life (T1/2):

2.395

ADMET: Toxicity

hERG Blockers:	0.038	hERG Blockers (10um):	0.082
Human Hepatotoxicity (H-HT):	0.496	Drug-induced Liver Injury (DILI):	0.956
AMES Toxicity:	0.945	Rat Oral Acute Toxicity:	0.019
Maximum Recommended Daily Dose:	0.009	Skin Sensitization:	1.0
Carcinogencity:	0.072	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.002
Drug-induced Neurotoxicity:	0.002	Ototoxicity:	0.999
Hematotoxicity:	0.345	Drug-induced Nephrotoxicity:	0.732
Genotoxicity:	0.005	RPMI-8226 Immunitoxicity:	0.362
A549 Cytotoxicity:	0.913	Hek293 Cytotoxicity:	0.752
BCF:	1.357 ? 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:	3.753 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.423 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.415 ? 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
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14987058]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	stems	n.a.	n.a.	PMID[16252910]
NPO9089	Dioscorea panthaica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9089	Dioscorea panthaica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9089	Dioscorea panthaica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9089	Dioscorea panthaica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9089	Dioscorea panthaica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25611	Smilax china	Species	Smilacaceae	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 NPC70314 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	23606
0.1-0.2	22549
0.2-0.3	2757
0.3-0.4	765
0.4-0.5	103
0.5-0.6	37
0.6-0.7	25
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
0.7767	Intermediate Similarity	NPC475182
0.7692	Intermediate Similarity	NPC73243
0.7692	Intermediate Similarity	NPC244086
0.7692	Intermediate Similarity	NPC84956
0.7615	Intermediate Similarity	NPC308140
0.7547	Intermediate Similarity	NPC247037
0.7407	Intermediate Similarity	NPC194207
0.7407	Intermediate Similarity	NPC22779
0.7339	Intermediate Similarity	NPC249265
0.7273	Intermediate Similarity	NPC23808
0.7273	Intermediate Similarity	NPC87998
0.7103	Intermediate Similarity	NPC480555
0.7103	Intermediate Similarity	NPC150372
0.708	Intermediate Similarity	NPC232054
0.699	Remote Similarity	NPC94272
0.6822	Remote Similarity	NPC470433
0.6822	Remote Similarity	NPC46190
0.6822	Remote Similarity	NPC171073
0.6757	Remote Similarity	NPC486386
0.6696	Remote Similarity	NPC475333
0.6696	Remote Similarity	NPC224098
0.6696	Remote Similarity	NPC208383
0.6637	Remote Similarity	NPC254255
0.6609	Remote Similarity	NPC480553
0.6574	Remote Similarity	NPC98696
0.646	Remote Similarity	NPC269297
0.646	Remote Similarity	NPC222202
0.6455	Remote Similarity	NPC248746
0.6435	Remote Similarity	NPC480554
0.6429	Remote Similarity	NPC102016
0.6429	Remote Similarity	NPC95051
0.6396	Remote Similarity	NPC42171
0.6337	Remote Similarity	NPC165439
0.6333	Remote Similarity	NPC480556
0.6161	Remote Similarity	NPC122819
0.6154	Remote Similarity	NPC218571
0.6154	Remote Similarity	NPC487615
0.6121	Remote Similarity	NPC309278
0.6016	Remote Similarity	NPC224314
0.5983	Remote Similarity	NPC13193
0.5982	Remote Similarity	NPC486388
0.5965	Remote Similarity	NPC124677
0.5946	Remote Similarity	NPC113044
0.5946	Remote Similarity	NPC283829
0.5946	Remote Similarity	NPC161676
0.5909	Remote Similarity	NPC306991
0.5868	Remote Similarity	NPC287885
0.5826	Remote Similarity	NPC300557
0.5826	Remote Similarity	NPC6806
0.5789	Remote Similarity	NPC265275
0.5664	Remote Similarity	NPC305423
0.5652	Remote Similarity	NPC602423
0.5625	Remote Similarity	NPC470432
0.5625	Remote Similarity	NPC230507
0.5603	Remote Similarity	NPC477809
0.5591	Remote Similarity	NPC477808
0.5583	Remote Similarity	NPC32361
0.5487	Remote Similarity	NPC6295
0.5391	Remote Similarity	NPC470748
0.537	Remote Similarity	NPC181845
0.5327	Remote Similarity	NPC486114
0.5321	Remote Similarity	NPC272015
0.5259	Remote Similarity	NPC14704
0.525	Remote Similarity	NPC150057
0.525	Remote Similarity	NPC147753
0.5221	Remote Similarity	NPC19400
0.5217	Remote Similarity	NPC485595
0.5169	Remote Similarity	NPC40440
0.5133	Remote Similarity	NPC128123
0.5122	Remote Similarity	NPC475550
0.5086	Remote Similarity	NPC15249
0.5086	Remote Similarity	NPC25455
0.5049	Remote Similarity	NPC22140
0.5049	Remote Similarity	NPC243728
0.5049	Remote Similarity	NPC158088
0.5039	Remote Similarity	NPC477811

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC70314 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7626
0.1-0.2	1445
0.2-0.3	71
0.3-0.4	5
0.4-0.5	1
0.5-0.6	1
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
0.6161	Remote Similarity	NPD8449	Approved
0.525	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