NPASS Compound

Natural Product: NPC222718

Natural Product ID	NPC222718
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	MBEWFQBRZYAFPE-YLHQKFOPSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	52931423
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 164171 0 0 0 0 0 0 0 0999 V2000 5.7837 0.1866 4.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 1.0290 3.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 0.5631 2.4835 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9862 -0.5930 1.6238 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6820 -1.0858 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -0.0565 1.3430 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2620 -0.3134 1.1360 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0048 -0.5093 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4573 -0.5632 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 0.0474 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -0.0391 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 1.3223 -0.1522 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9513 2.2506 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 2.2446 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 0.8415 1.4096 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6450 0.2777 2.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 0.9495 1.5881 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8353 1.0862 3.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 1.3059 3.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 0.1760 2.7991 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9370 -1.1061 3.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 1.1967 0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 1.7095 -1.0862 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5738 0.8023 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7011 1.5574 -2.2025 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0675 2.8079 -2.7811 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4733 3.6889 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3729 4.7705 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4743 4.3511 -0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9938 2.9545 -0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1123 2.4415 -3.6996 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6658 1.8473 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9151 1.3169 -1.5075 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2959 0.3781 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7322 -0.0443 -0.5575 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6547 1.0888 -0.8503 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9412 2.3980 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8633 3.2072 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5195 4.5391 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7791 2.3383 -1.7614 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4083 0.8349 -2.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1656 -0.7906 0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5390 -0.8007 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0726 -0.2311 -2.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3063 -1.4785 -1.7126 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1096 -2.2658 -2.7303 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4277 -3.6268 -2.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8418 -3.7220 -0.7586 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3885 -3.3167 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0063 -3.0513 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 -2.1664 -1.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 -5.0562 -0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8070 -3.7545 -2.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3239 -2.4236 -3.8714 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6361 -1.5779 2.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6919 -2.3897 2.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4812 -3.7059 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0808 -1.9046 1.9891 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5107 -1.2556 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5223 -2.0362 -0.5242 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1396 -2.6115 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9093 -1.2399 -1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0583 -0.6187 -1.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4778 0.4574 -1.2009 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7834 0.2226 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6574 1.4554 -0.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9927 1.5002 -2.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6605 1.5135 -2.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5495 0.4283 -3.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3911 0.6859 -4.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5951 1.5909 -2.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7407 2.6422 -2.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7956 1.3011 0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4929 -0.8647 -0.9917 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9218 -2.9907 2.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6045 -2.6496 3.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 0.2701 5.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7756 0.5808 5.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 -0.8675 4.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 1.4673 3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 1.9623 3.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 1.4257 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -0.1596 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -2.1176 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 -1.0418 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 0.8911 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 -1.1453 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.3072 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.4372 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -1.1237 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 -0.5240 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 -0.7204 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 1.7789 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 2.0387 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 3.2730 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 2.8818 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 2.6615 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 0.9501 3.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 -0.7636 2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 0.1992 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 1.8311 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 0.1717 3.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 1.9936 3.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 1.5150 4.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 2.2215 2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -0.8959 4.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -1.8364 2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8285 -1.6726 3.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7450 2.0010 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0093 0.3141 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0236 0.9303 -3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8517 3.3826 -3.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5804 4.1798 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7693 5.4203 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7006 5.4592 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6357 4.8422 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5144 2.1866 -4.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8302 0.7262 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0233 0.7416 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7442 -0.7276 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3768 1.2293 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6533 3.0092 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1073 2.8374 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8919 3.2524 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9929 4.9380 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8520 1.6973 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9971 -1.2734 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9060 -1.3542 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8598 -1.3364 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9952 -1.6716 -2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0571 -4.4114 -2.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4791 -3.1456 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8018 -4.1529 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 -3.1321 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 -2.0030 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 -3.6816 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7496 -5.2016 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1069 -4.6805 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7026 -3.1470 -4.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4661 -4.0570 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 -4.4188 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2686 -1.1323 2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9718 -0.2954 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5910 -0.9179 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1796 -2.9470 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9062 -2.4264 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1163 -3.7069 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 -2.0650 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7715 -1.9094 -2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0338 -0.4973 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7402 0.8274 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6840 0.1256 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0359 2.3206 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5160 0.5740 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6588 2.4826 -3.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3905 0.5643 -4.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6137 -0.5894 -3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5644 0.9500 -5.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7063 2.4243 -2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4916 0.8438 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7488 -1.4621 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2913 -3.4186 3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1937 -1.7051 3.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8437 -2.3856 4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 12 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 26 31 1 0 25 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 36 41 1 0 35 42 1 0 34 43 1 0 24 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 49 51 1 0 48 52 1 0 47 53 1 0 46 54 1 0 4 55 1 0 55 56 1 0 56 57 2 0 56 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 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 68 71 1 0 67 72 1 0 66 73 1 0 65 74 1 0 58 75 1 0 75 76 1 0 20 3 1 0 30 23 1 0 40 33 1 0 51 45 1 0 71 64 1 0 20 6 1 0 17 7 1 0 15 10 1 0 1 77 1 0 1 78 1 0 1 79 1 0 2 80 1 0 2 81 1 0 3 82 1 6 4 83 1 6 5 84 1 0 5 85 1 0 6 86 1 6 7 87 1 1 8 88 1 0 8 89 1 0 9 90 1 0 11 91 1 0 11 92 1 0 12 93 1 6 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 16 98 1 0 16 99 1 0 16100 1 0 17101 1 6 18102 1 0 18103 1 0 19104 1 0 19105 1 0 21106 1 0 21107 1 0 21108 1 0 23109 1 6 24110 1 0 25111 1 6 26112 1 6 27113 1 0 28114 1 0 28115 1 0 29116 1 0 31117 1 0 33118 1 6 34119 1 0 35120 1 6 36121 1 1 37122 1 0 38123 1 0 38124 1 0 39125 1 0 41126 1 0 42127 1 0 43128 1 0 45129 1 1 46130 1 6 47131 1 0 48132 1 1 49133 1 0 50134 1 0 50135 1 0 50136 1 0 52137 1 0 53138 1 0 54139 1 0 57140 1 0 57141 1 0 58142 1 1 59143 1 0 59144 1 0 60145 1 1 61146 1 0 61147 1 0 61148 1 0 62149 1 0 62150 1 0 64151 1 1 65152 1 0 66153 1 1 67154 1 6 68155 1 0 69156 1 0 69157 1 0 70158 1 0 72159 1 0 73160 1 0 74161 1 0 76162 1 0 76163 1 0 76164 1 0 M END

Standard InCHIKey	MBEWFQBRZYAFPE-YLHQKFOPSA-N
Standard InCHI	InChI=1S/C53H88O23/c1-8-28-32(69-23(3)31(67-7)15-22(2)21-68-48-43(64)41(62)37(58)33(18-54)72-48)17-30-27-10-9-25-16-26(11-13-52(25,5)29(27)12-14-53(28,30)6)71-51-47(76-49-44(65)40(61)36(57)24(4)70-49)46(39(60)35(20-56)74-51)75-50-45(66)42(63)38(59)34(19-55)73-50/h9,22,24,26-51,54-66H,3,8,10-21H2,1-2,4-7H3/t22-,24?,26+,27-,28+,29+,30+,31+,32+,33?,34?,35?,36+,37-,38-,39-,40?,41+,42+,43?,44+,45?,46+,47?,48-,49+,50+,51-,52+,53-/m1/s1
SMILES	CC[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O[C@H]1[C@H](C([C@H](C(C)O1)O)O)O)OC(=C)[C@H](C[C@@H](C)CO[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)OC

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO17650	Dioscorea septemloba	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17650	Dioscorea septemloba	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17650	Dioscorea septemloba	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17650	Dioscorea septemloba	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17650	Dioscorea septemloba	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17650	Dioscorea septemloba	Species	Dioscoreaceae	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 NPC222718 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	22938
0.1-0.2	23259
0.2-0.3	2847
0.3-0.4	632
0.4-0.5	119
0.5-0.6	43
0.6-0.7	13
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
0.7547	Intermediate Similarity	NPC102016
0.7547	Intermediate Similarity	NPC95051
0.7207	Intermediate Similarity	NPC218571
0.7207	Intermediate Similarity	NPC487615
0.7182	Intermediate Similarity	NPC309278
0.6727	Remote Similarity	NPC300557
0.6545	Remote Similarity	NPC602423
0.6316	Remote Similarity	NPC73243
0.6316	Remote Similarity	NPC244086
0.6316	Remote Similarity	NPC84956
0.6306	Remote Similarity	NPC98696
0.6228	Remote Similarity	NPC150057
0.6228	Remote Similarity	NPC475182
0.6228	Remote Similarity	NPC147753
0.6207	Remote Similarity	NPC247037
0.605	Remote Similarity	NPC249265
0.6	Remote Similarity	NPC23808
0.6	Remote Similarity	NPC87998
0.5966	Remote Similarity	NPC194207
0.5966	Remote Similarity	NPC22779
0.5902	Remote Similarity	NPC308140
0.5862	Remote Similarity	NPC48886
0.5862	Remote Similarity	NPC94881
0.5726	Remote Similarity	NPC232054
0.5565	Remote Similarity	NPC477811
0.5546	Remote Similarity	NPC480555
0.5546	Remote Similarity	NPC150372
0.5526	Remote Similarity	NPC94272
0.5504	Remote Similarity	NPC477808
0.547	Remote Similarity	NPC486388
0.5462	Remote Similarity	NPC6806
0.5431	Remote Similarity	NPC113044
0.5431	Remote Similarity	NPC283829
0.5431	Remote Similarity	NPC161676
0.541	Remote Similarity	NPC486386
0.5391	Remote Similarity	NPC306991
0.5323	Remote Similarity	NPC254255
0.5317	Remote Similarity	NPC480553
0.5303	Remote Similarity	NPC208832
0.5299	Remote Similarity	NPC305423
0.5294	Remote Similarity	NPC470433
0.5294	Remote Similarity	NPC46190
0.5294	Remote Similarity	NPC171073
0.525	Remote Similarity	NPC248746
0.5242	Remote Similarity	NPC475333
0.5242	Remote Similarity	NPC224098
0.5242	Remote Similarity	NPC208383
0.5231	Remote Similarity	NPC248202
0.5169	Remote Similarity	NPC14704
0.5159	Remote Similarity	NPC480554
0.5156	Remote Similarity	NPC31896
0.5135	Remote Similarity	NPC181845
0.5128	Remote Similarity	NPC470432
0.5128	Remote Similarity	NPC230507
0.5115	Remote Similarity	NPC480556
0.5111	Remote Similarity	NPC263359
0.5089	Remote Similarity	NPC272015
0.5082	Remote Similarity	NPC42171
0.5042	Remote Similarity	NPC470748
0.504	Remote Similarity	NPC269297
0.504	Remote Similarity	NPC222202

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC222718 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7472
0.1-0.2	1593
0.2-0.3	77
0.3-0.4	6
0.4-0.5	1
0.5-0.6	0
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6228	Remote Similarity	NPD8450	Suspended

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data