NPASS Compound

Natural Product: NPC198325

Natural Product ID	NPC198325
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	HZKLFYZYQUFAMX-IJFIWZGTSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL508270
PubChem CID	44567201
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 162171 0 0 0 0 0 0 0 0999 V2000 -8.9223 3.1582 -2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6813 1.9385 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4567 0.9756 -1.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5938 1.9118 -0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3107 0.7849 0.4375 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8738 0.4342 0.3462 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5769 -0.7582 -0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 -0.6128 -1.4974 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4867 -1.1333 -1.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3083 -2.0360 -2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -1.3573 -3.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7908 -0.8931 -3.8875 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5634 -1.3523 -2.6401 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8829 -1.1515 -2.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5181 -2.3918 -2.9107 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0451 -2.6536 -4.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3961 -2.3974 -4.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2306 -3.4164 -3.4766 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5030 -3.7327 -2.1964 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5860 -2.5517 -1.8564 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0239 -2.8370 -0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4400 -3.7908 -1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4648 -4.5678 -4.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7841 0.5040 -3.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 -0.1595 -1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -0.0257 -0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7710 1.3371 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 2.4369 -0.9700 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3118 2.7033 -1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 2.1226 -2.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 1.2698 -2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 1.5676 -2.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 0.7285 -2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 0.0098 -1.0227 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9481 0.1000 -0.2895 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1727 0.0058 -1.2382 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0777 -1.2119 -2.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 -0.8422 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 -0.3962 1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -0.3239 1.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2420 0.5747 -0.0489 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6177 0.8936 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 1.3749 0.9235 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4602 0.4543 1.9166 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6284 -0.2965 2.4717 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5291 -0.3209 4.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8430 0.5262 2.1316 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4859 1.1678 0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0441 1.4523 3.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 2.4381 2.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2509 1.8000 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3681 2.4030 2.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3395 0.4563 1.8964 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0764 -0.2859 1.8238 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9132 -0.8620 0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9484 0.5485 0.6554 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2676 0.0960 0.6274 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1156 1.1618 0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4228 0.7357 0.3991 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4197 1.8554 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7904 -0.3118 -0.6367 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8232 -1.4456 -0.6348 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3997 -0.9627 -0.4286 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5693 -2.0598 -0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8768 -2.0634 -1.9045 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8999 0.3277 -1.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 -1.6804 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 0.4411 1.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7359 -0.2509 2.5583 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1331 0.2199 2.8637 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5728 1.2859 1.8767 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8397 2.4492 2.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4886 3.6443 2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7345 3.7680 2.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6665 4.8634 2.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0099 -0.8723 2.6797 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8371 -1.3778 3.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7698 -0.7896 4.7956 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7389 -2.5246 3.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 -0.0112 3.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5882 4.0617 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3335 3.0733 -2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9868 3.1779 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0316 -0.0423 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4087 1.2222 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 0.4403 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3669 -1.7197 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 -2.0483 -4.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 -0.4976 -3.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2251 -1.2852 -4.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 -2.4283 -2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7550 -3.2100 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6844 -2.3802 -5.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5750 -1.3832 -3.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1903 -2.9631 -3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9168 -4.6602 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2638 -1.6782 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2709 -3.6983 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5610 -4.7110 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0623 -5.3827 -3.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 0.9267 -4.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 -0.7622 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 1.5770 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 1.2367 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 3.3538 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 3.6818 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 1.7098 -3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 3.1224 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 2.4590 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 1.3811 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 0.0378 -3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 -1.0428 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 1.1470 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -0.9604 -3.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9472 -1.6235 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -2.0398 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 -1.8424 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 -1.0589 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -1.0182 2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 0.6395 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 1.5135 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1689 0.0310 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7501 1.7112 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 2.4330 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 1.1297 2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 -1.3044 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9469 0.5862 4.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 -1.1779 4.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 -0.3642 4.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9600 3.1793 3.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5676 3.0004 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3524 3.3846 3.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3451 1.9556 2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0882 -0.0891 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0652 -1.1576 2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4107 -0.2025 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5959 -0.2820 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5244 0.2830 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7537 1.9470 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0325 2.8108 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3037 1.5831 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7919 -0.6894 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0996 -2.2418 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1207 -0.4709 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8912 -2.0583 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3644 -2.8952 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0446 0.3232 -2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9388 -1.6325 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 -2.2389 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 -2.3056 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7315 -1.3393 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2408 0.5682 3.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6479 1.5177 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4908 5.4204 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 4.6278 3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1762 5.5799 3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2592 -3.5090 3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6756 -2.4605 3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0061 -2.5579 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 -0.4527 4.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 1.0999 3.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 -0.2862 3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 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 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 18 23 1 0 12 24 1 0 9 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 6 35 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 6 47 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 53 56 1 0 56 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 62 65 1 0 61 66 1 0 40 67 1 6 6 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 2 0 73 75 1 0 70 76 1 0 76 77 1 0 77 78 2 0 77 79 1 0 69 80 1 0 71 5 1 0 13 8 1 0 20 15 1 0 36 26 1 0 44 40 1 0 54 47 1 0 63 57 1 0 36 31 1 0 48 43 1 0 41 34 1 0 1 81 1 0 1 82 1 0 1 83 1 0 5 84 1 6 6 85 1 6 8 86 1 6 9 87 1 1 11 88 1 0 11 89 1 0 12 90 1 6 13 91 1 1 15 92 1 1 17 93 1 0 17 94 1 0 18 95 1 1 19 96 1 6 20 97 1 1 21 98 1 0 22 99 1 0 23100 1 0 24101 1 0 26102 1 1 27103 1 0 27104 1 0 28105 1 1 29106 1 0 30107 1 0 30108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 6 35113 1 1 37114 1 0 37115 1 0 37116 1 0 38117 1 0 38118 1 0 39119 1 0 39120 1 0 41121 1 1 42122 1 0 42123 1 0 43124 1 1 44125 1 1 45126 1 6 46127 1 0 46128 1 0 46129 1 0 50130 1 0 50131 1 0 52132 1 0 52133 1 0 53134 1 1 54135 1 1 55136 1 0 57137 1 1 59138 1 1 60139 1 0 60140 1 0 60141 1 0 61142 1 1 62143 1 1 63144 1 6 64145 1 0 65146 1 0 66147 1 0 67148 1 0 67149 1 0 67150 1 0 69151 1 6 70152 1 1 71153 1 6 75154 1 0 75155 1 0 75156 1 0 79157 1 0 79158 1 0 79159 1 0 80160 1 0 80161 1 0 80162 1 0 M END

Standard InCHIKey	HZKLFYZYQUFAMX-IJFIWZGTSA-N
Standard InCHI	InChI=1S/C55H82O25/c1-20-17-70-55(48(67)42(20)77-50-41(66)39(64)37(62)22(3)71-50)21(2)36-34(80-55)16-31-29-11-10-27-14-28(59)15-35(54(27,9)30(29)12-13-53(31,36)8)76-51-46(44(33(61)19-69-51)78-49-40(65)38(63)32(60)18-68-49)79-52-47(75-26(7)58)45(74-25(6)57)43(23(4)72-52)73-24(5)56/h10,21-23,28-52,59-67H,1,11-19H2,2-9H3/t21-,22+,23-,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-,53-,54-,55-/m0/s1
SMILES	CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)C)O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1142.51	Volume:	1080.844 ? Van der Waals volume.
Dense:	1.057	LogP:	1.51 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.238 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.964 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	58.0
TPSA:	353.27 ? Topological Polar Surface Area.	H-Bond Acceptor:	25.0
H-Bond Donor:	9.0	Rings:	10.0
Heavy Atoms:	25.0

MedChem Properties

QED Drug-Likeness Score:	0.067	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.652	Fsp³:	0.873
MCE-18:	271.922 ? 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:	0.799	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? 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:	0.343	Promiscuous compounds:	0.298

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.8	MDCK Permeability:	-5.445
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
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):	0.001
20% Bioavailability (F20%):	0.04	30% Bioavailability (F30%):	0.985
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.154
Plasma Protein Binding (PPB):	35.222%	Volume Distribution (VD):	-0.602
Fu:	47.27% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.199
BSEP inhibitor:	0.016

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:	0.001
CYP3A4-inhibitor:	0.855	CYP3A4-substrate:	0.986
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.922
HLM stability:	0.087 ? 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):

-0.148

Half-life (T1/2):

3.189

ADMET: Toxicity

hERG Blockers:	0.002	hERG Blockers (10um):	0.015
Human Hepatotoxicity (H-HT):	0.533	Drug-induced Liver Injury (DILI):	0.988
AMES Toxicity:	0.891	Rat Oral Acute Toxicity:	0.005
Maximum Recommended Daily Dose:	0.029	Skin Sensitization:	1.0
Carcinogencity:	0.001	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.002
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.735	Drug-induced Nephrotoxicity:	0.965
Genotoxicity:	0.024	RPMI-8226 Immunitoxicity:	0.658
A549 Cytotoxicity:	0.495	Hek293 Cytotoxicity:	0.537
BCF:	0.328 ? 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:	3.456 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.475 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.292 ? 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
NPO8452	Dracaena angustifolia	Species	Asparagaceae	Eukaryota	roots and rhizomes	n.a.	n.a.	PMID[11575942]
NPO8452	Dracaena angustifolia	Species	Asparagaceae	Eukaryota	stems	Xishuangbanna, Yunnan, China	2005-JUL	PMID[20718450]
NPO8452	Dracaena angustifolia	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8452	Dracaena angustifolia	Species	Asparagaceae	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

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell line	1
Non-molecular	2

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
NPT453	Cell line	HT-1080	Homo sapiens	IC50	=	600.0	nM	PMID[23398362]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	22100.0	nM	PMID[11575942]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	11900.0	nM	PMID[11575942]

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 NPC198325 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	22916
0.1-0.2	23994
0.2-0.3	2540
0.3-0.4	343
0.4-0.5	35
0.5-0.6	14
0.6-0.7	7
0.7-0.8	0
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8919	High Similarity	NPC207243
0.8839	High Similarity	NPC233391
0.844	Intermediate Similarity	NPC229962
0.8036	Intermediate Similarity	NPC50689
0.768	Intermediate Similarity	NPC202261
0.75	Intermediate Similarity	NPC479532
0.7478	Intermediate Similarity	NPC195560
0.7431	Intermediate Similarity	NPC11548
0.7209	Intermediate Similarity	NPC106589
0.6957	Remote Similarity	NPC475247
0.6957	Remote Similarity	NPC294129
0.6694	Remote Similarity	NPC43842
0.6667	Remote Similarity	NPC295133
0.6325	Remote Similarity	NPC476085
0.6212	Remote Similarity	NPC257207
0.6154	Remote Similarity	NPC51154
0.5882	Remote Similarity	NPC112274
0.5772	Remote Similarity	NPC160888
0.5714	Remote Similarity	NPC70204
0.5714	Remote Similarity	NPC475670
0.5691	Remote Similarity	NPC473633
0.5614	Remote Similarity	NPC13190
0.5528	Remote Similarity	NPC475403
0.525	Remote Similarity	NPC306131
0.525	Remote Similarity	NPC200802
0.5167	Remote Similarity	NPC476540
0.5167	Remote Similarity	NPC476541
0.5124	Remote Similarity	NPC475431
0.5115	Remote Similarity	NPC475487
0.5111	Remote Similarity	NPC475357

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC198325 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7501
0.1-0.2	1604
0.2-0.3	39
0.3-0.4	6
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