NPASS Compound

Natural Product: NPC71632

Natural Product ID	NPC71632
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	BPOZSPKPUBDRMD-UHFFFAOYSA-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:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

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 155160 0 0 0 0 0 0 0 0999 V2000 -6.6759 -4.3419 -3.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5313 -3.0138 -2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 -2.3107 -2.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 -0.9504 -2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9182 -1.1795 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 0.2443 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 1.0642 -1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 0.0752 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 1.2485 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 1.3996 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1224 -0.0588 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 -0.3419 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -0.6386 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 -2.1054 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 -2.6726 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 -1.8705 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -2.5532 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -3.4791 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -3.5840 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 -4.4835 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1698 -3.7807 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 -2.2687 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6242 -1.7913 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1068 -1.8552 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -1.7378 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 -0.2826 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 0.1254 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 -0.3974 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 0.3805 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 0.4168 0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 1.3342 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 2.7057 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 3.4300 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 3.5052 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3990 2.0927 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3290 2.0374 -2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 2.2649 -2.5805 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5941 1.1516 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3970 4.2191 -1.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8504 4.7052 1.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 3.4542 -0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 -4.0936 -0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -2.4721 1.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8380 0.4504 -0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2321 1.5773 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6060 1.3310 2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7438 2.6554 2.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1743 3.7051 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9315 3.1779 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8954 4.2696 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3310 5.4870 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4780 2.0394 0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0876 4.5038 1.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6832 2.5449 3.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6961 0.5810 2.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6116 -2.4986 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 -1.0989 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 -0.6989 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 -1.1828 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -0.6581 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -1.0793 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 0.8080 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 1.3453 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 0.8268 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 1.2874 -0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 2.7375 0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 1.5471 -0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2292 -5.0706 -2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6589 -4.8074 -3.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1543 -4.3009 -4.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6649 -2.7267 -3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8904 -0.3330 -3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 -0.5410 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 -1.8887 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 -1.4117 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 1.9762 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8679 0.4778 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 1.4414 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -0.6738 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 1.0858 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 2.2314 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 2.0681 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 1.7377 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 0.5989 2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 -0.7574 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -0.9540 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 -0.3886 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 -2.6437 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 -3.6712 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 -2.9574 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -1.9959 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9295 -2.8975 2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 -4.3257 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -3.9103 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 -4.2157 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 -3.0981 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 -5.0972 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 -5.2657 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 -4.1463 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0715 -1.0287 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7279 -2.6451 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6887 -1.4138 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5171 -2.7411 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6446 -1.2407 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9669 -1.3414 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -1.7052 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -0.0156 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -0.2428 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 1.2267 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 0.5919 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 1.2614 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 -0.2826 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8162 1.2702 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 2.5818 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6282 2.8033 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9614 4.0359 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4832 1.9196 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9763 2.8536 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7747 1.1011 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 2.9408 -3.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 5.1949 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5785 4.9347 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 3.4304 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2487 -5.0913 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 -3.0785 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 2.4363 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6206 0.8477 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 2.9143 3.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8703 4.4314 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0143 3.1304 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 3.8689 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8374 4.3083 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6454 6.2052 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 5.0906 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2598 1.7791 3.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0779 -0.0303 3.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3366 -1.9254 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2120 -1.9449 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1998 -3.3860 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 -1.9785 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4356 -0.2606 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 -1.3554 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 -1.1306 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 -0.7336 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 -2.2794 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 -1.2052 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -0.5577 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 -2.1927 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 -0.9607 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 0.9874 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 1.0985 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 1.0801 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 0.9210 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 3.1771 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 1.5563 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 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 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 26 30 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 36 37 1 0 35 38 1 0 34 39 1 0 33 40 1 0 32 41 1 0 21 42 1 0 14 43 1 0 6 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 50 51 1 0 49 52 1 0 48 53 1 0 47 54 1 0 46 55 1 0 2 56 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 63 66 1 0 62 67 1 0 13 8 1 0 28 16 1 0 38 31 1 0 52 45 1 0 64 58 1 0 28 11 1 0 25 17 1 0 1 68 1 0 1 69 1 0 1 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 7 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 12 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 18 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 21 99 1 0 23100 1 0 23101 1 0 23102 1 0 24103 1 0 24104 1 0 24105 1 0 25106 1 0 26107 1 0 27108 1 0 27109 1 0 29110 1 0 29111 1 0 29112 1 0 31113 1 0 32114 1 0 33115 1 0 34116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 39121 1 0 40122 1 0 41123 1 0 42124 1 0 43125 1 0 45126 1 0 46127 1 0 47128 1 0 48129 1 0 49130 1 0 50131 1 0 50132 1 0 51133 1 0 53134 1 0 54135 1 0 55136 1 0 56137 1 0 56138 1 0 56139 1 0 57140 1 0 57141 1 0 57142 1 0 58143 1 0 59144 1 0 59145 1 0 60146 1 0 61147 1 0 61148 1 0 61149 1 0 62150 1 0 63151 1 0 64152 1 0 65153 1 0 66154 1 0 67155 1 0 M END

Standard InCHIKey	BPOZSPKPUBDRMD-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C42H72O14.C8H16O3/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36;1-4-3-5(2)7(10)8(11)6(4)9/h10,21-37,43-52H,9,11-19H2,1-8H3;4-11H,3H2,1-2H3
SMILES	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C3(C)CCC(C(C)(C)C3C(CC21C)OC1C(C(C(C(CO)O1)O)O)O)O)O)OC1C(C(C(C(CO)O1)O)O)O)C.CC1CC(C)C(C(C1O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	800.49	Volume:	804.076 ? Van der Waals volume.
Dense:	0.996	LogP:	1.638 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.719 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.912 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	10.0	Rigid Bonds:	33.0
TPSA:	239.22 ? Topological Polar Surface Area.	H-Bond Acceptor:	14.0
H-Bond Donor:	10.0	Rings:	6.0
Heavy Atoms:	14.0

MedChem Properties

QED Drug-Likeness Score:	0.11	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.042	Fsp³:	0.952
MCE-18:	135.585 ? 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:	0.016	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.029 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.091 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.153	Promiscuous compounds:	0.006

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.401	MDCK Permeability:	-5.019
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):	0.996
20% Bioavailability (F20%):	0.767	30% Bioavailability (F30%):	0.997
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.069	MRP1:	1.0
Plasma Protein Binding (PPB):	45.297%	Volume Distribution (VD):	-0.421
Fu:	33.569% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.0
OATP1B3 inhibitor:	0.062	BCRP inhibitor:	0.005
BSEP inhibitor:	0.004

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.992	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.998	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.142	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.035
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):

2.22

Half-life (T1/2):

2.972

ADMET: Toxicity

hERG Blockers:	0.047	hERG Blockers (10um):	0.426
Human Hepatotoxicity (H-HT):	0.487	Drug-induced Liver Injury (DILI):	0.101
AMES Toxicity:	0.321	Rat Oral Acute Toxicity:	0.091
Maximum Recommended Daily Dose:	0.06	Skin Sensitization:	0.056
Carcinogencity:	0.034	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.002
Drug-induced Neurotoxicity:	0.305	Ototoxicity:	0.999
Hematotoxicity:	0.014	Drug-induced Nephrotoxicity:	0.035
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.061
A549 Cytotoxicity:	0.018	Hek293 Cytotoxicity:	0.447
BCF:	1.533 ? 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:	4.301 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.182 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.899 ? 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
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[18409045]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[19926279]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	root	n.a.	PMID[2092947]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	berry	n.a.	n.a.	PMID[21216145]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	leaves	n.a.	n.a.	PMID[24290061]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24968750]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25152999]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	stems-leaves	n.a.	n.a.	PMID[26420067]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	stem	n.a.	PMID[27914541]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	Flower Buds	n.a.	n.a.	PMID[28345906]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32129622]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29141	Panax ginseng	Species	Araliaceae	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 NPC71632 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	23294
0.1-0.2	22537
0.2-0.3	3724
0.3-0.4	216
0.4-0.5	33
0.5-0.6	31
0.6-0.7	15
0.7-0.8	0
0.8-0.85	3
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9079	High Similarity	NPC114874
0.8228	Intermediate Similarity	NPC309425
0.8118	Intermediate Similarity	NPC127801
0.8118	Intermediate Similarity	NPC152584
0.7753	Intermediate Similarity	NPC208594
0.7375	Intermediate Similarity	NPC66654
0.7312	Intermediate Similarity	NPC160816
0.7294	Intermediate Similarity	NPC274833
0.7024	Intermediate Similarity	NPC160734
0.6988	Remote Similarity	NPC131466
0.6768	Remote Similarity	NPC6931
0.6706	Remote Similarity	NPC82955
0.6628	Remote Similarity	NPC47566
0.6628	Remote Similarity	NPC129372
0.6628	Remote Similarity	NPC609286
0.6395	Remote Similarity	NPC7341
0.6322	Remote Similarity	NPC31907
0.6207	Remote Similarity	NPC136816
0.6129	Remote Similarity	NPC473020
0.6129	Remote Similarity	NPC229801
0.6111	Remote Similarity	NPC157659
0.6	Remote Similarity	NPC213190
0.6	Remote Similarity	NPC472252
0.6	Remote Similarity	NPC245280
0.5934	Remote Similarity	NPC472901
0.5895	Remote Similarity	NPC181467
0.5889	Remote Similarity	NPC472899
0.5889	Remote Similarity	NPC472898
0.5795	Remote Similarity	NPC140446
0.5789	Remote Similarity	NPC208477
0.5778	Remote Similarity	NPC472989
0.5773	Remote Similarity	NPC307167
0.5729	Remote Similarity	NPC69737
0.5657	Remote Similarity	NPC16520
0.5657	Remote Similarity	NPC211879
0.5657	Remote Similarity	NPC189852
0.5657	Remote Similarity	NPC155010
0.5657	Remote Similarity	NPC601606
0.5612	Remote Similarity	NPC269627
0.5604	Remote Similarity	NPC43912
0.5591	Remote Similarity	NPC8431
0.5556	Remote Similarity	NPC231340
0.551	Remote Similarity	NPC131479
0.5464	Remote Similarity	NPC473199
0.5455	Remote Similarity	NPC288694
0.5429	Remote Similarity	NPC305418
0.5347	Remote Similarity	NPC210759
0.534	Remote Similarity	NPC208650
0.5243	Remote Similarity	NPC286969
0.5238	Remote Similarity	NPC220427
0.5185	Remote Similarity	NPC246124
0.5094	Remote Similarity	NPC65167
0.5093	Remote Similarity	NPC14946
0.5093	Remote Similarity	NPC63368
0.5091	Remote Similarity	NPC180183

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC71632 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7853
0.1-0.2	1243
0.2-0.3	53
0.3-0.4	1
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
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
		NPD

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