NPASS Compound

Natural Product: NPC815

Natural Product ID	NPC815
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	HCKUIVZXCXTBEH-PSRBGVDOSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	70698266
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 160168 0 0 0 0 0 0 0 0999 V2000 -6.6673 -1.8570 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7057 -0.4018 0.7112 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0119 -0.0150 1.3613 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8045 0.8977 2.5397 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6025 1.7659 2.4286 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4613 1.2122 1.6483 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6242 -0.1627 1.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3869 1.6919 0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 2.2970 0.0162 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5268 3.7330 -0.2953 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0858 3.7935 -1.7122 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8733 3.5356 -2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 2.6132 -2.0524 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 1.6735 -1.2352 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5689 0.7394 -0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7651 -0.6020 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 -1.0427 -1.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -1.6107 -0.6798 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3518 -2.9011 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 -3.5621 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 -2.7541 1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -3.7322 2.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 -2.1165 2.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 -1.7506 1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -1.0895 0.3393 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6057 -0.8929 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 0.3083 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 0.7314 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -0.5103 -0.6990 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7180 -0.1674 -0.7702 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0702 0.6743 -1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 0.6912 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 0.1485 1.3337 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3237 -0.2540 0.5555 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9080 -1.4141 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8458 -1.6934 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9804 -0.6706 -2.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 -2.6477 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8496 -3.8255 0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4723 -1.4532 -0.6076 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1005 -2.2695 -1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 -2.7328 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 -1.5403 -1.5662 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4949 -1.1981 -2.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 -1.9633 -0.9771 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5404 -3.2161 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 -2.3912 -2.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 -1.6001 -2.0069 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7975 -2.0638 -2.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8893 0.8263 -0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0050 1.3364 0.6168 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1563 1.4984 -0.3177 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3568 1.9918 0.4673 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9996 3.2785 1.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7049 3.0501 1.9121 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3750 4.3743 2.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1943 4.2465 3.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6926 2.6367 1.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9734 3.5637 2.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4772 2.1218 -0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4902 0.2807 -0.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4063 1.0770 2.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6318 5.0244 -2.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 4.5637 -0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1427 1.9822 3.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8028 0.1395 3.7252 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9014 0.5149 0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0415 -0.2726 0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2858 0.4914 0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.3735 0.2237 -0.3437 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8972 0.8871 -1.6188 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4852 0.3875 -1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1452 -0.6843 -1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7397 0.6549 -2.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5509 0.7853 0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7667 0.0342 1.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0869 -2.0042 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6352 -2.2543 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2567 -2.4931 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5599 0.2141 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4789 -0.9502 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7075 1.5545 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8664 2.8205 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5078 1.3850 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 2.3117 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 4.0966 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8080 2.9978 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 3.1912 -3.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 4.5104 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4328 1.1270 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -2.8694 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 -3.6169 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 -4.0289 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 -4.4689 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 -3.2240 3.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -4.4550 2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 -4.2939 3.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8081 -2.1473 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 -1.1176 3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 -2.7177 3.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 -2.1280 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 -1.0314 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 -0.0602 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 1.1523 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 1.6018 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 1.0364 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -0.8779 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 1.2956 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4654 0.1928 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 1.5037 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 1.7456 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 0.8113 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7164 -0.7625 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -0.5310 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8615 -1.8705 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6067 -2.6706 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1586 -1.0118 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2827 -2.6712 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 -2.4953 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4675 -4.5749 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -1.9422 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 -1.8121 -2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 -3.2054 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 -3.1861 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -3.4220 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 -0.5778 -3.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 -0.5776 -3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 -2.1223 -3.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -3.6477 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 -4.0574 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 -3.1159 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 -3.4709 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 -2.3533 -3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -0.5387 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 -2.9589 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2040 0.7311 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8922 2.2643 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5749 1.2348 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9147 4.0786 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9372 2.3248 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1645 4.6544 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3136 5.1801 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4264 3.6963 4.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8494 3.5851 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1532 2.1370 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8972 0.4057 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 1.8698 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0011 5.0434 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 5.2541 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4048 2.6614 3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8996 0.2574 4.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0066 -1.1702 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1147 1.5863 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4827 -0.8662 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8915 1.9858 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7533 1.2277 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4316 0.0323 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6733 0.4539 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3901 1.6352 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4672 -0.9147 2.0926 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 14 15 1 0 15 16 1 0 16 17 2 0 18 16 1 6 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 6 30 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 38 39 1 0 35 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 6 43 45 1 0 45 46 1 1 45 47 1 0 47 48 1 0 48 49 1 0 34 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 55 58 1 0 54 59 1 0 53 60 1 0 52 61 1 0 33 62 1 0 11 63 1 0 10 64 1 0 5 65 1 0 4 66 1 0 3 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 71 74 1 0 70 75 1 0 69 76 1 0 7 2 1 0 14 9 1 0 25 18 1 0 45 26 1 0 58 51 1 0 73 68 1 0 48 18 1 0 43 29 1 0 40 30 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 1 5 83 1 6 6 84 1 1 9 85 1 1 10 86 1 1 11 87 1 1 12 88 1 0 12 89 1 0 14 90 1 6 19 91 1 0 19 92 1 0 20 93 1 0 20 94 1 0 22 95 1 0 22 96 1 0 22 97 1 0 23 98 1 0 23 99 1 0 23100 1 0 24101 1 0 24102 1 0 25103 1 1 27104 1 0 28105 1 0 28106 1 0 29107 1 1 31108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 1 34114 1 1 36115 1 0 36116 1 0 37117 1 0 38118 1 0 38119 1 0 39120 1 0 40121 1 1 41122 1 0 41123 1 0 42124 1 0 42125 1 0 44126 1 0 44127 1 0 44128 1 0 46129 1 0 46130 1 0 46131 1 0 47132 1 0 47133 1 0 48134 1 6 49135 1 0 51136 1 1 52137 1 6 53138 1 1 54139 1 6 55140 1 1 56141 1 0 56142 1 0 57143 1 0 59144 1 0 60145 1 0 61146 1 0 62147 1 0 63148 1 0 64149 1 0 65150 1 0 66151 1 0 68152 1 1 69153 1 1 70154 1 6 71155 1 1 72156 1 0 72157 1 0 74158 1 0 75159 1 0 76160 1 0 M END

Standard InCHIKey	HCKUIVZXCXTBEH-PSRBGVDOSA-N
Standard InCHI	InChI=1S/C52H84O24/c1-21-39(73-42-36(65)31(60)25(57)17-69-42)35(64)38(67)43(71-21)74-40-32(61)26(58)18-70-45(40)76-46(68)52-12-11-47(2,3)13-23(52)22-7-8-28-48(4)14-24(56)41(75-44-37(66)34(63)33(62)27(16-53)72-44)51(19-54,20-55)29(48)9-10-49(28,5)50(22,6)15-30(52)59/h7,21,23-45,53-67H,8-20H2,1-6H3/t21-,23-,24-,25+,26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,48+,49+,50+,52+/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H](C(CO)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1092.54	Volume:	1036.632 ? Van der Waals volume.
Dense:	1.054	LogP:	-0.28 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.516 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.389 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	12.0	Rigid Bonds:	51.0
TPSA:	394.36 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	15.0	Rings:	9.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.054	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.009	Fsp³:	0.942
MCE-18:	198.238 ? 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:	0.68	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.007 ? 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:	0.199	Promiscuous compounds:	0.122

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.218	MDCK Permeability:	-5.01
Pgp-inhibitor:	0.0	Pgp-substrate:	0.99
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):	0.981
20% Bioavailability (F20%):	0.479	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.058	MRP1:	0.035
Plasma Protein Binding (PPB):	53.163%	Volume Distribution (VD):	-0.392
Fu:	29.221% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.006
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:	0.063
HLM stability:	0.002 ? 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):

-0.457

Half-life (T1/2):

3.82

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.002
Human Hepatotoxicity (H-HT):	0.714	Drug-induced Liver Injury (DILI):	0.716
AMES Toxicity:	0.937	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.049	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.723	Drug-induced Nephrotoxicity:	0.998
Genotoxicity:	0.022	RPMI-8226 Immunitoxicity:	0.299
A549 Cytotoxicity:	0.817	Hek293 Cytotoxicity:	0.207
BCF:	0.986 ? 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:	3.371 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.953 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.841 ? 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
NPO29808	Platycodon grandiflorum	Species	Campanulaceae	Eukaryota	n.a.	root	n.a.	PMID[17851435]
NPO29808	Platycodon grandiflorum	Species	Campanulaceae	Eukaryota	Roots	n.a.	n.a.	PMID[20939516]
NPO29808	Platycodon grandiflorum	Species	Campanulaceae	Eukaryota	n.a.	root	n.a.	PMID[20939516]
NPO29808	Platycodon grandiflorum	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29808	Platycodon grandiflorum	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO214	Platycodon grandiflorus	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29808	Platycodon grandiflorum	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO214	Platycodon grandiflorus	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO214	Platycodon grandiflorus	Species	Campanulaceae	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	1

Activity Type	# Activity
Unchecked	1

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
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	8240.0	nM	PMID[29353722]

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 NPC815 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	23295
0.1-0.2	22348
0.2-0.3	3071
0.3-0.4	666
0.4-0.5	317
0.5-0.6	108
0.6-0.7	31
0.7-0.8	0
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8393	Intermediate Similarity	NPC37860
0.8365	Intermediate Similarity	NPC104137
0.8365	Intermediate Similarity	NPC26626
0.8103	Intermediate Similarity	NPC293031
0.7759	Intermediate Similarity	NPC144644
0.7759	Intermediate Similarity	NPC170407
0.7719	Intermediate Similarity	NPC473452
0.7699	Intermediate Similarity	NPC85154
0.7565	Intermediate Similarity	NPC286457
0.75	Intermediate Similarity	NPC68767
0.7479	Intermediate Similarity	NPC267694
0.7438	Intermediate Similarity	NPC110385
0.7368	Intermediate Similarity	NPC480423
0.7179	Intermediate Similarity	NPC237191
0.7037	Intermediate Similarity	NPC164389
0.6917	Remote Similarity	NPC470876
0.6911	Remote Similarity	NPC142151
0.688	Remote Similarity	NPC153673
0.6833	Remote Similarity	NPC13998
0.6746	Remote Similarity	NPC51099
0.6719	Remote Similarity	NPC275225
0.6614	Remote Similarity	NPC489209
0.6604	Remote Similarity	NPC475208
0.6509	Remote Similarity	NPC1046
0.65	Remote Similarity	NPC283417
0.65	Remote Similarity	NPC200049
0.6475	Remote Similarity	NPC57484
0.6422	Remote Similarity	NPC480420
0.6417	Remote Similarity	NPC480419
0.6387	Remote Similarity	NPC123522
0.6316	Remote Similarity	NPC489208
0.6279	Remote Similarity	NPC102505
0.6279	Remote Similarity	NPC488514
0.626	Remote Similarity	NPC33012
0.6212	Remote Similarity	NPC480421
0.6183	Remote Similarity	NPC8524
0.6174	Remote Similarity	NPC488517
0.617	Remote Similarity	NPC485563
0.614	Remote Similarity	NPC488526
0.6136	Remote Similarity	NPC485562
0.6129	Remote Similarity	NPC4749
0.6124	Remote Similarity	NPC220160
0.6094	Remote Similarity	NPC309223
0.608	Remote Similarity	NPC473386
0.6048	Remote Similarity	NPC471577
0.6032	Remote Similarity	NPC480418
0.5923	Remote Similarity	NPC70809
0.5902	Remote Similarity	NPC300419
0.5862	Remote Similarity	NPC305267
0.5859	Remote Similarity	NPC471580
0.5847	Remote Similarity	NPC64715
0.5827	Remote Similarity	NPC21691
0.5818	Remote Similarity	NPC238935
0.5806	Remote Similarity	NPC475899
0.5776	Remote Similarity	NPC117714
0.5725	Remote Similarity	NPC302543
0.5641	Remote Similarity	NPC30289
0.5614	Remote Similarity	NPC139894
0.561	Remote Similarity	NPC11242
0.5603	Remote Similarity	NPC263756
0.5603	Remote Similarity	NPC469946
0.5575	Remote Similarity	NPC179434
0.5574	Remote Similarity	NPC69811
0.5556	Remote Similarity	NPC112352
0.5546	Remote Similarity	NPC63159
0.5541	Remote Similarity	NPC23020
0.5528	Remote Similarity	NPC481078
0.5522	Remote Similarity	NPC478823
0.5522	Remote Similarity	NPC482010
0.5512	Remote Similarity	NPC135904
0.5492	Remote Similarity	NPC481079
0.547	Remote Similarity	NPC213674
0.5462	Remote Similarity	NPC232237
0.5433	Remote Similarity	NPC284449
0.5431	Remote Similarity	NPC150400
0.543	Remote Similarity	NPC472270
0.543	Remote Similarity	NPC112492
0.542	Remote Similarity	NPC265841
0.5407	Remote Similarity	NPC224381
0.5403	Remote Similarity	NPC207738
0.5397	Remote Similarity	NPC475287
0.5397	Remote Similarity	NPC76972
0.5397	Remote Similarity	NPC469782
0.5397	Remote Similarity	NPC204414
0.5385	Remote Similarity	NPC295371
0.538	Remote Similarity	NPC488513
0.5372	Remote Similarity	NPC475504
0.5372	Remote Similarity	NPC297263
0.5347	Remote Similarity	NPC329893
0.5344	Remote Similarity	NPC484943
0.5338	Remote Similarity	NPC476779
0.5328	Remote Similarity	NPC480417
0.5303	Remote Similarity	NPC476774
0.5299	Remote Similarity	NPC202828
0.5299	Remote Similarity	NPC119592
0.528	Remote Similarity	NPC31838
0.528	Remote Similarity	NPC187290
0.5276	Remote Similarity	NPC60557
0.5276	Remote Similarity	NPC67857
0.5273	Remote Similarity	NPC48249
0.5271	Remote Similarity	NPC257211
0.5271	Remote Similarity	NPC123199
0.5263	Remote Similarity	NPC41061
0.5263	Remote Similarity	NPC227551
0.5263	Remote Similarity	NPC475514
0.5259	Remote Similarity	NPC298034
0.5259	Remote Similarity	NPC71065
0.5242	Remote Similarity	NPC301449
0.5242	Remote Similarity	NPC601290
0.5224	Remote Similarity	NPC293330
0.5221	Remote Similarity	NPC476775
0.521	Remote Similarity	NPC473343
0.521	Remote Similarity	NPC76497
0.52	Remote Similarity	NPC241909
0.5191	Remote Similarity	NPC25663
0.5188	Remote Similarity	NPC488308
0.5188	Remote Similarity	NPC476780
0.5185	Remote Similarity	NPC236638
0.5185	Remote Similarity	NPC294453
0.5185	Remote Similarity	NPC305981
0.5149	Remote Similarity	NPC271610
0.5149	Remote Similarity	NPC312650
0.5147	Remote Similarity	NPC261506
0.5147	Remote Similarity	NPC4328
0.5137	Remote Similarity	NPC472268
0.5116	Remote Similarity	NPC79643
0.5108	Remote Similarity	NPC476776
0.5091	Remote Similarity	NPC237503
0.5086	Remote Similarity	NPC29069
0.5083	Remote Similarity	NPC80843
0.5079	Remote Similarity	NPC295823
0.5079	Remote Similarity	NPC174720
0.5079	Remote Similarity	NPC475467
0.5078	Remote Similarity	NPC185466
0.5078	Remote Similarity	NPC288205
0.5078	Remote Similarity	NPC51465
0.5074	Remote Similarity	NPC110700
0.5074	Remote Similarity	NPC481081
0.5074	Remote Similarity	NPC476777
0.5069	Remote Similarity	NPC475177
0.5068	Remote Similarity	NPC484831
0.5068	Remote Similarity	NPC297950
0.5068	Remote Similarity	NPC475394
0.5068	Remote Similarity	NPC484830
0.5064	Remote Similarity	NPC322904
0.5041	Remote Similarity	NPC105800
0.5039	Remote Similarity	NPC610204
0.5038	Remote Similarity	NPC475209
0.5038	Remote Similarity	NPC481080
0.5038	Remote Similarity	NPC603137
0.5036	Remote Similarity	NPC250247
0.5036	Remote Similarity	NPC279915
0.5036	Remote Similarity	NPC476778
0.5033	Remote Similarity	NPC488619

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC815 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7612
0.1-0.2	1492
0.2-0.3	43
0.3-0.4	3
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