NPASS Compound

Natural Product: NPC264796

Natural Product ID	NPC264796
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	SMXKPPHSZHNBEF-QPNAEPOWSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101260285
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene 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 162170 0 0 0 0 0 0 0 0999 V2000 -9.5281 -2.8620 -1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7467 -1.4606 -1.1927 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2046 -1.0545 -1.3289 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3180 0.3458 -0.7738 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8210 0.3676 0.6618 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4291 -0.2436 0.6764 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4681 -1.5164 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5531 0.6180 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6178 1.1496 0.8659 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8028 2.6475 1.0563 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4257 3.3765 -0.2070 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1362 2.8099 -0.7582 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2462 3.9491 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 3.5024 -1.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 2.0534 0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1844 0.8742 0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6239 0.0559 1.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2425 -1.1660 0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2612 -2.2511 1.4089 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6808 -3.0637 2.5302 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3894 -3.6825 2.1112 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5154 -5.1475 1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 -5.6336 0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 -5.9941 2.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -3.0288 1.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8988 -1.6099 1.3774 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8339 -1.0044 0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 -0.8191 1.5670 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7379 -1.8698 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -1.5412 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 -0.1090 -0.4581 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5876 0.3716 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 0.6328 0.8106 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6337 2.0149 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 1.9083 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 1.1120 -0.5682 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5782 2.1288 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 -0.0863 -0.8662 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9470 -0.4477 -2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4127 -0.5641 -2.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 -0.1020 -1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7926 -0.2964 -2.0730 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4367 -1.3597 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8826 -1.5311 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1485 -1.9864 -2.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4316 -2.6119 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5579 -0.2183 -1.2787 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9930 0.9492 -1.9862 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4961 1.0086 -2.1253 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3031 1.5330 -3.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8912 2.0801 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 1.6497 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 0.6043 -0.4656 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0527 -0.4354 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6684 1.1541 -3.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6133 -0.0493 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9006 -0.1219 0.6169 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3165 1.1283 1.3729 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7747 0.9353 1.7650 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0634 -0.4167 2.3314 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3255 -1.5324 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9851 -1.1661 1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8218 -0.4373 3.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0808 1.9123 2.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2851 2.2554 0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 0.5395 1.4902 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8230 0.8990 2.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 1.6459 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 1.7408 2.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 -2.2898 3.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4705 -3.0978 0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1829 4.7034 0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9431 3.0253 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6326 -0.4554 1.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6523 0.7607 -0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5170 -1.0316 -2.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4494 -3.0885 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0917 -3.5829 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7573 -2.9218 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0552 -0.7411 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7881 -1.7692 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6765 1.0364 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7586 1.3869 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1504 -0.3049 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8288 0.7200 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8307 2.8439 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2589 3.2986 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3165 2.2001 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0774 4.6594 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7129 4.5512 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 3.3495 -2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2322 0.3386 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 -1.1940 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1805 -1.7350 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 -3.8713 2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 -3.5764 3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9943 -7.0056 2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 -1.6803 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0532 -1.1550 2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 -1.9692 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 -2.8653 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 -1.9453 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -2.1799 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -0.2198 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 1.4420 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 0.0700 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 0.1308 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 2.6871 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 2.4937 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 2.9866 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 1.5330 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 1.8504 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 2.2355 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 3.1588 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -0.9594 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 -1.4320 -2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 0.3574 -3.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -1.0782 -3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8087 -0.7324 -3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4441 -1.1555 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 -2.3067 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 -1.6792 -3.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2018 -1.6822 -3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1921 -3.1155 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9715 -2.5471 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0668 -3.5860 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5198 -2.6633 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6148 -0.3519 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2746 1.8737 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 0.7117 -4.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3556 2.0926 -3.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0990 2.2932 -3.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 2.8796 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7609 2.6350 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6556 1.3475 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 2.5878 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 -1.4591 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -0.3291 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -0.2336 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4365 0.5049 -3.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6724 -0.2991 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7110 1.2706 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4345 1.1080 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1594 -0.6137 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4784 -2.4436 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7832 -1.7099 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0766 -1.0205 3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0491 1.8427 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0533 3.0534 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 1.9802 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 0.5009 3.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 0.3459 3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 2.6420 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 1.4459 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 2.6507 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3505 -1.7085 3.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 -2.8838 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9681 5.2845 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5660 3.9223 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4208 -1.3867 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0241 0.6536 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1417 -1.7593 -2.9282 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 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 6 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 6 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 47 48 1 0 48 49 1 0 49 50 1 6 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 1 48 55 1 0 47 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 60 63 1 0 59 64 1 0 58 65 1 0 33 66 1 0 66 67 1 1 66 68 1 0 68 69 1 0 20 70 1 0 19 71 1 0 11 72 1 0 10 73 1 0 5 74 1 0 4 75 1 0 3 76 1 0 7 2 1 0 16 9 1 0 26 18 1 0 66 28 1 0 38 31 1 0 53 41 1 0 62 57 1 0 53 36 1 0 49 42 1 0 1 77 1 0 1 78 1 0 1 79 1 0 2 80 1 6 3 81 1 1 4 82 1 6 5 83 1 1 6 84 1 1 9 85 1 1 10 86 1 1 11 87 1 6 12 88 1 6 13 89 1 0 13 90 1 0 14 91 1 0 16 92 1 6 18 93 1 6 19 94 1 1 20 95 1 1 21 96 1 1 24 97 1 0 26 98 1 1 28 99 1 1 29100 1 0 29101 1 0 30102 1 0 30103 1 0 32104 1 0 32105 1 0 32106 1 0 33107 1 1 34108 1 0 34109 1 0 35110 1 0 35111 1 0 37112 1 0 37113 1 0 37114 1 0 38115 1 1 39116 1 0 39117 1 0 40118 1 0 42119 1 6 43120 1 0 43121 1 0 45122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 46127 1 0 47128 1 6 48129 1 1 50130 1 0 50131 1 0 50132 1 0 51133 1 0 51134 1 0 52135 1 0 52136 1 0 54137 1 0 54138 1 0 54139 1 0 55140 1 0 57141 1 6 58142 1 1 59143 1 6 60144 1 1 61145 1 0 61146 1 0 63147 1 0 64148 1 0 65149 1 0 67150 1 0 67151 1 0 67152 1 0 68153 1 0 68154 1 0 69155 1 0 70156 1 0 71157 1 0 72158 1 0 73159 1 0 74160 1 0 75161 1 0 76162 1 0 M END

Standard InCHIKey	SMXKPPHSZHNBEF-QPNAEPOWSA-N
Standard InCHI	InChI=1S/C53H86O23/c1-21-29(57)32(60)37(65)45(70-21)74-39-33(61)31(59)25(18-54)71-46(39)75-40-35(63)34(62)38(43(67)68)73-47(40)72-28-12-13-50(5)26(51(28,6)20-55)11-14-53(8)27(50)10-9-22-23-17-48(2,3)42(41(66)49(23,4)15-16-52(22,53)7)76-44-36(64)30(58)24(56)19-69-44/h9,21,23-42,44-47,54-66H,10-20H2,1-8H3,(H,67,68)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,44-,45-,46-,47+,49+,50-,51+,52+,53+/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)[C@@H]([C@H]([C@]4(C)CC[C@@]32C)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)[C@@]1(C)CO)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1090.56	Volume:	1045.138 ? Van der Waals volume.
Dense:	1.043	LogP:	0.509 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.478 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.238 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	51.0
TPSA:	374.13 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	14.0	Rings:	9.0
Heavy Atoms:	23.0

MedChem Properties

QED Drug-Likeness Score:	0.08	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.934	Fsp³:	0.943
MCE-18:	199.922 ? 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:	0.666	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? 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:	0.328	Promiscuous compounds:	0.115

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.452	MDCK Permeability:	-5.058
Pgp-inhibitor:	0.0	Pgp-substrate:	0.897
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):	0.987
20% Bioavailability (F20%):	0.967	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.834
Plasma Protein Binding (PPB):	61.937%	Volume Distribution (VD):	-0.416
Fu:	23.304% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.998
OATP1B3 inhibitor:	0.993	BCRP inhibitor:	0.0
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:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.001
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):

-0.331

Half-life (T1/2):

3.619

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.004
Human Hepatotoxicity (H-HT):	0.613	Drug-induced Liver Injury (DILI):	0.986
AMES Toxicity:	0.901	Rat Oral Acute Toxicity:	0.004
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.033	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.002
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.769	Drug-induced Nephrotoxicity:	0.997
Genotoxicity:	0.784	RPMI-8226 Immunitoxicity:	0.27
A549 Cytotoxicity:	0.959	Hek293 Cytotoxicity:	0.58
BCF:	0.862 ? 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:	3.282 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.627 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.641 ? 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
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[12575075]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	stem	n.a.	PMID[12575075]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[15577255]
NPO10718	Trigonostemon xyphophylloides	Species	Euphorbiaceae	Eukaryota	Stems	n.a.	n.a.	PMID[20593838]
NPO9892	Aspergillus taichungensis	Species	Aspergillaceae	Eukaryota	a root soil fungus isolated from the mangrove plant Acrostichum aureum	n.a.	n.a.	PMID[21486068]
NPO9892	Aspergillus taichungensis	Species	Aspergillaceae	Eukaryota	isolated from the root soil of the mangrove plant Acrostichum aureum	n.a.	n.a.	PMID[21486068]
NPO9892	Aspergillus taichungensis	Species	Aspergillaceae	Eukaryota	n.a.	mycelium	n.a.	PMID[21486068]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30188125]
NPO4461	Meretrix petechialis	Species	Veneridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3696	Phyllostachys bambusoides	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11628	Mytilus coruscus	Species	Mytilidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9272	Artocarpus lakoocha	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9892	Aspergillus taichungensis	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4965	Suberites caminatus	Species	Suberitidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10104	Laurencia chilensis	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9272	Artocarpus lakoocha	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9272	Artocarpus lakoocha	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3016	Litsea amara	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11628	Mytilus coruscus	Species	Mytilidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11056	Xanthoria resendei	Species	Teloschistaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9495	Lupinus oreophilus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3529	Vachellia schaffnerii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4461	Meretrix petechialis	Species	Veneridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4965	Suberites caminatus	Species	Suberitidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25001	Melampodium pilosum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10718	Trigonostemon xyphophylloides	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6234	Hemsleya panacis-scandens	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4022	Calycocorsus stipitatus	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11234	Anaglyptus subfasciatus	Species	Cerambycidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10104	Laurencia chilensis	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3696	Phyllostachys bambusoides	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9892	Aspergillus taichungensis	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9272	Artocarpus lakoocha	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12057	Carlina racemosa	Species	Asteraceae	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 NPC264796 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	24197
0.1-0.2	21802
0.2-0.3	2687
0.3-0.4	654
0.4-0.5	377
0.5-0.6	112
0.6-0.7	6
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
0.7778	Intermediate Similarity	NPC236657
0.7679	Intermediate Similarity	NPC313110
0.7593	Intermediate Similarity	NPC131469
0.7523	Intermediate Similarity	NPC95437
0.7455	Intermediate Similarity	NPC114692
0.7339	Intermediate Similarity	NPC118440
0.7232	Intermediate Similarity	NPC218954
0.7168	Intermediate Similarity	NPC187618
0.7168	Intermediate Similarity	NPC120116
0.6218	Remote Similarity	NPC301449
0.6218	Remote Similarity	NPC601290
0.6094	Remote Similarity	NPC476774
0.6031	Remote Similarity	NPC11577
0.6031	Remote Similarity	NPC141600
0.6018	Remote Similarity	NPC12288
0.5865	Remote Similarity	NPC476775
0.5798	Remote Similarity	NPC251768
0.5776	Remote Similarity	NPC482748
0.575	Remote Similarity	NPC162574
0.5726	Remote Similarity	NPC488561
0.5725	Remote Similarity	NPC476780
0.5682	Remote Similarity	NPC258617
0.5649	Remote Similarity	NPC484061
0.5649	Remote Similarity	NPC484062
0.5593	Remote Similarity	NPC472949
0.5573	Remote Similarity	NPC82380
0.5573	Remote Similarity	NPC244296
0.5556	Remote Similarity	NPC174679
0.5556	Remote Similarity	NPC25605
0.5556	Remote Similarity	NPC279554
0.5546	Remote Similarity	NPC469946
0.5538	Remote Similarity	NPC471550
0.5528	Remote Similarity	NPC64715
0.5522	Remote Similarity	NPC484059
0.5522	Remote Similarity	NPC484060
0.5512	Remote Similarity	NPC472267
0.5512	Remote Similarity	NPC471962
0.5512	Remote Similarity	NPC115656
0.5462	Remote Similarity	NPC482736
0.5462	Remote Similarity	NPC482738
0.5446	Remote Similarity	NPC224121
0.544	Remote Similarity	NPC486564
0.544	Remote Similarity	NPC477076
0.544	Remote Similarity	NPC477079
0.5424	Remote Similarity	NPC59804
0.5403	Remote Similarity	NPC486563
0.5403	Remote Similarity	NPC302887
0.5397	Remote Similarity	NPC477077
0.5397	Remote Similarity	NPC477078
0.5385	Remote Similarity	NPC284449
0.5385	Remote Similarity	NPC323341
0.5379	Remote Similarity	NPC252289
0.5379	Remote Similarity	NPC305793
0.5379	Remote Similarity	NPC46823
0.5373	Remote Similarity	NPC488308
0.5366	Remote Similarity	NPC139044
0.5362	Remote Similarity	NPC484063
0.5362	Remote Similarity	NPC484064
0.5354	Remote Similarity	NPC207738
0.5354	Remote Similarity	NPC187290
0.5344	Remote Similarity	NPC603137
0.5333	Remote Similarity	NPC271610
0.5333	Remote Similarity	NPC473884
0.5333	Remote Similarity	NPC312650
0.5324	Remote Similarity	NPC279915
0.5324	Remote Similarity	NPC476778
0.5317	Remote Similarity	NPC481079
0.5317	Remote Similarity	NPC477075
0.5286	Remote Similarity	NPC476776
0.5285	Remote Similarity	NPC148603
0.5263	Remote Similarity	NPC277212
0.5263	Remote Similarity	NPC30279
0.5259	Remote Similarity	NPC265841
0.5255	Remote Similarity	NPC110700
0.5255	Remote Similarity	NPC476777
0.5238	Remote Similarity	NPC276093
0.5207	Remote Similarity	NPC295371
0.52	Remote Similarity	NPC475504
0.5191	Remote Similarity	NPC123522
0.5191	Remote Similarity	NPC151543
0.5188	Remote Similarity	NPC269484
0.5188	Remote Similarity	NPC283417
0.5188	Remote Similarity	NPC200049
0.5188	Remote Similarity	NPC97918
0.5188	Remote Similarity	NPC602995
0.5185	Remote Similarity	NPC470518
0.5182	Remote Similarity	NPC476779
0.5169	Remote Similarity	NPC164194
0.5167	Remote Similarity	NPC309780
0.5161	Remote Similarity	NPC11551
0.5161	Remote Similarity	NPC480475
0.5156	Remote Similarity	NPC160452
0.5156	Remote Similarity	NPC241909
0.5156	Remote Similarity	NPC477192
0.5154	Remote Similarity	NPC107536
0.5154	Remote Similarity	NPC280029
0.5154	Remote Similarity	NPC9470
0.5143	Remote Similarity	NPC488309
0.5122	Remote Similarity	NPC192791
0.5122	Remote Similarity	NPC112352
0.5115	Remote Similarity	NPC76972
0.5115	Remote Similarity	NPC469782
0.5115	Remote Similarity	NPC473824
0.5115	Remote Similarity	NPC204414
0.5115	Remote Similarity	NPC610204
0.5111	Remote Similarity	NPC192765
0.5109	Remote Similarity	NPC225791
0.5108	Remote Similarity	NPC302543
0.5079	Remote Similarity	NPC123796
0.5079	Remote Similarity	NPC297263
0.5079	Remote Similarity	NPC488517
0.5075	Remote Similarity	NPC475140
0.5074	Remote Similarity	NPC178264
0.5074	Remote Similarity	NPC21691
0.5072	Remote Similarity	NPC471385
0.5041	Remote Similarity	NPC56713
0.5041	Remote Similarity	NPC213674
0.5041	Remote Similarity	NPC475171
0.504	Remote Similarity	NPC173859
0.5039	Remote Similarity	NPC488209
0.5039	Remote Similarity	NPC480474
0.5038	Remote Similarity	NPC471384
0.5038	Remote Similarity	NPC475899
0.5037	Remote Similarity	NPC47995
0.5036	Remote Similarity	NPC202828
0.5036	Remote Similarity	NPC119592
0.5036	Remote Similarity	NPC473452

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC264796 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7093
0.1-0.2	2006
0.2-0.3	47
0.3-0.4	3
0.4-0.5	1
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