NPASS Compound

Natural Product: NPC121509

Natural Product ID	NPC121509
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	CSKVEZFPIMVVJA-PMAKAODSSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID: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 155164 0 0 0 0 0 0 0 0999 V2000 -16.4913 2.0291 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0742 1.5512 -0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.2973 1.8739 -1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3085 0.7385 -1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7915 0.3192 -0.5773 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5484 -0.5515 -0.7731 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8953 -1.9938 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8330 -0.3429 0.5422 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2203 1.1188 0.8225 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9424 1.8673 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9316 0.9646 0.9629 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5168 1.1212 0.5693 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9403 2.5149 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6118 2.4249 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 1.4111 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 1.2936 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 -0.0824 -0.3735 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1095 -1.0593 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4841 -0.8157 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3040 0.4576 1.4505 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8779 1.1094 2.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7507 0.2242 1.5253 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1934 -1.2184 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6761 -1.3910 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3583 -0.4124 0.4629 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8960 -0.6496 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 -0.2590 0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 -0.7262 0.0837 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2091 -1.9010 0.7898 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0067 -1.4638 1.6373 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1031 -1.0536 0.6424 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3818 -0.2749 -0.4382 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2089 0.9002 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 1.6141 -1.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 0.2834 0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 -2.1700 0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 -2.0818 0.5359 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9254 -2.2564 -0.7120 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1175 -3.1706 -0.5498 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7943 -2.9174 0.8011 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7808 -2.7923 1.8857 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0870 -3.8128 2.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 -3.6652 3.5356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -3.0870 1.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4551 -1.7107 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8324 -1.7829 0.6838 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3469 -0.7866 1.6778 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8124 -0.4737 1.5623 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1442 -0.2675 0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7086 -1.5699 -0.5854 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2560 -1.7009 -1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3178 -1.4978 -0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4520 0.0520 -0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5533 1.2845 -0.8019 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1999 1.1809 -2.1508 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1719 2.3200 -2.3413 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6111 3.6340 -1.8540 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0566 3.5080 -0.4488 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7994 4.4272 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6818 5.7554 0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2072 2.2015 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6594 4.0731 -2.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4062 2.0740 -1.7436 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2483 1.2832 -3.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0296 0.7466 2.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 -1.2353 2.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 -4.4773 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 -0.9772 -1.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -0.3400 2.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 -2.8712 -0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2791 1.4318 0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7794 -0.3374 0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0484 0.0428 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6438 2.9954 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7196 2.2264 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2081 1.3118 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5926 1.9755 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7171 2.8259 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9330 1.9422 -2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7276 -0.1056 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4383 1.1745 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0106 -0.1062 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3139 -2.6493 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7249 -2.2616 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9534 -2.1436 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2566 -1.0270 1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3888 1.1885 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9423 2.8326 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8996 1.9621 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9974 0.9261 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3104 0.8540 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6133 3.2657 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8158 2.6858 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2985 3.1440 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5783 1.7568 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 1.9446 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -0.3312 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7951 -2.1202 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9273 -0.7954 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 -0.6286 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 -1.6743 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7172 1.0658 3.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6269 2.1780 2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 0.6226 3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1606 0.5244 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8671 -1.7068 2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6431 -1.7715 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8765 -2.4324 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0840 -1.3451 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8594 -1.0477 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5252 -1.4822 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9168 0.2414 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 -0.9580 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 -2.4013 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 -2.2822 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 -0.3807 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 -0.9367 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 0.6178 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 1.6526 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 1.7067 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 -1.1107 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 -2.6481 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7996 -3.0140 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5305 -3.7066 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 -1.7916 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 -3.7794 3.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 -4.8481 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2430 -3.5640 4.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1632 -2.7928 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7892 0.1706 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4572 -1.2709 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4857 0.5401 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0617 -2.4333 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9343 -2.6927 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3433 -1.6888 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7769 -0.9541 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5111 1.6868 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7501 0.2303 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3740 2.4430 -3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4256 4.3773 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9873 3.7894 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4070 4.3659 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8777 4.1248 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5630 6.2226 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9665 3.7972 -3.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1675 2.3947 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4592 0.5739 -3.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7455 1.5055 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9003 -0.4771 3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.0346 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 -1.0540 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 0.4003 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 -3.7407 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8158 -0.2411 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3037 -0.4682 -1.2837 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 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 17 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 31 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 40 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 49 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 58 61 1 0 57 62 1 0 56 63 1 0 55 64 1 0 48 65 1 0 47 66 1 0 39 67 1 0 38 68 1 0 30 69 1 0 29 70 1 0 9 71 1 0 5 72 1 1 72 73 1 0 73 2 1 0 71 5 1 0 25 8 1 0 35 28 1 0 44 37 1 0 52 46 1 0 61 54 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 1 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 6 82 1 6 7 83 1 0 7 84 1 0 7 85 1 0 8 86 1 1 9 87 1 1 10 88 1 0 10 89 1 0 11 90 1 1 12 91 1 6 13 92 1 0 13 93 1 0 14 94 1 0 16 95 1 0 16 96 1 0 17 97 1 6 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 21102 1 0 21103 1 0 21104 1 0 22105 1 1 23106 1 0 23107 1 0 24108 1 0 24109 1 0 26110 1 0 26111 1 0 26112 1 0 28113 1 6 29114 1 1 30115 1 1 31116 1 1 32117 1 6 33118 1 0 33119 1 0 34120 1 0 37121 1 1 38122 1 6 39123 1 6 40124 1 1 41125 1 1 42126 1 0 42127 1 0 43128 1 0 46129 1 1 47130 1 6 48131 1 1 49132 1 6 50133 1 1 51134 1 0 51135 1 0 51136 1 0 54137 1 6 55138 1 1 56139 1 6 57140 1 1 58141 1 6 59142 1 0 59143 1 0 60144 1 0 62145 1 0 63146 1 0 64147 1 0 65148 1 0 66149 1 0 67150 1 0 68151 1 0 69152 1 0 70153 1 0 73154 1 0 73155 1 0 M END

Standard InCHIKey	CSKVEZFPIMVVJA-PMAKAODSSA-N
Standard InCHI	InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-46-40(62)36(58)44(30(17-53)68-46)72-48-41(63)37(59)43(31(18-54)69-48)71-45-39(61)35(57)42(22(3)65-45)70-47-38(60)34(56)33(55)29(16-52)67-47/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21-,22+,24+,25+,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+/m1/s1
SMILES	C[C@@H]1CC[C@]2([C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC=C6C[C@H](CC[C@]6(C)[C@@H]5CC[C@@]34C)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](C)O3)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)O)O)O)O)O)O)O2)OC1

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
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11599360]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	PMID[21381697]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37120447]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7639	Senecio isatideus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14100	Persea kusanoi	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2263	Croton megistocarpus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8075	Cacospongia scalaris	Species	Thorectidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7639	Senecio isatideus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8075	Cacospongia scalaris	Species	Thorectidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2263	Croton megistocarpus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14100	Persea kusanoi	Species	Lauraceae	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 NPC121509 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	23348
0.1-0.2	22642
0.2-0.3	3068
0.3-0.4	528
0.4-0.5	134
0.5-0.6	79
0.6-0.7	30
0.7-0.8	1
0.8-0.85	2
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8764	High Similarity	NPC470432
0.8764	High Similarity	NPC230507
0.8602	High Similarity	NPC477809
0.8588	High Similarity	NPC181845
0.8125	Intermediate Similarity	NPC6806
0.8119	Intermediate Similarity	NPC477811
0.798	Intermediate Similarity	NPC269297
0.798	Intermediate Similarity	NPC222202
0.7677	Intermediate Similarity	NPC480555
0.7677	Intermediate Similarity	NPC150372
0.7624	Intermediate Similarity	NPC475550
0.74	Intermediate Similarity	NPC300557
0.7374	Intermediate Similarity	NPC470433
0.7374	Intermediate Similarity	NPC46190
0.7374	Intermediate Similarity	NPC171073
0.7283	Intermediate Similarity	NPC325828
0.7245	Intermediate Similarity	NPC113044
0.7245	Intermediate Similarity	NPC283829
0.7245	Intermediate Similarity	NPC14704
0.7245	Intermediate Similarity	NPC161676
0.72	Intermediate Similarity	NPC602423
0.7182	Intermediate Similarity	NPC224314
0.7103	Intermediate Similarity	NPC480553
0.7059	Intermediate Similarity	NPC249553
0.7059	Intermediate Similarity	NPC182900
0.7048	Intermediate Similarity	NPC32361
0.6916	Remote Similarity	NPC480554
0.6887	Remote Similarity	NPC475333
0.6887	Remote Similarity	NPC224098
0.6887	Remote Similarity	NPC208383
0.6881	Remote Similarity	NPC31896
0.6822	Remote Similarity	NPC194207
0.6822	Remote Similarity	NPC22779
0.6814	Remote Similarity	NPC477808
0.6796	Remote Similarity	NPC248746
0.66	Remote Similarity	NPC107962
0.6579	Remote Similarity	NPC477807
0.6574	Remote Similarity	NPC309278
0.6518	Remote Similarity	NPC232054
0.6491	Remote Similarity	NPC480556
0.6466	Remote Similarity	NPC210569
0.6415	Remote Similarity	NPC42171
0.6364	Remote Similarity	NPC250393
0.6303	Remote Similarity	NPC305771
0.6303	Remote Similarity	NPC94072
0.6303	Remote Similarity	NPC169816
0.6238	Remote Similarity	NPC107188
0.6147	Remote Similarity	NPC97700
0.6147	Remote Similarity	NPC184617
0.6147	Remote Similarity	NPC30856
0.6132	Remote Similarity	NPC161738
0.6106	Remote Similarity	NPC23808
0.6106	Remote Similarity	NPC87998
0.605	Remote Similarity	NPC15918
0.6044	Remote Similarity	NPC100451
0.602	Remote Similarity	NPC485594
0.5982	Remote Similarity	NPC13193
0.5905	Remote Similarity	NPC15249
0.5905	Remote Similarity	NPC25455
0.5905	Remote Similarity	NPC6295
0.5902	Remote Similarity	NPC263359
0.5862	Remote Similarity	NPC308140
0.5849	Remote Similarity	NPC141433
0.5842	Remote Similarity	NPC234352
0.5825	Remote Similarity	NPC206003
0.5825	Remote Similarity	NPC121453
0.5825	Remote Similarity	NPC473610
0.5824	Remote Similarity	NPC235126
0.5824	Remote Similarity	NPC242419
0.5794	Remote Similarity	NPC305423
0.5776	Remote Similarity	NPC132080
0.5758	Remote Similarity	NPC486114
0.5743	Remote Similarity	NPC297348
0.5743	Remote Similarity	NPC249204
0.5743	Remote Similarity	NPC48339
0.5743	Remote Similarity	NPC141769
0.5743	Remote Similarity	NPC477547
0.5727	Remote Similarity	NPC92890
0.567	Remote Similarity	NPC277715
0.5645	Remote Similarity	NPC244431
0.5619	Remote Similarity	NPC19400
0.5614	Remote Similarity	NPC247037
0.5575	Remote Similarity	NPC73243
0.5575	Remote Similarity	NPC244086
0.5575	Remote Similarity	NPC84956
0.5565	Remote Similarity	NPC475625
0.5565	Remote Similarity	NPC116756
0.5526	Remote Similarity	NPC115165
0.5517	Remote Similarity	NPC232037
0.5517	Remote Similarity	NPC63609
0.5505	Remote Similarity	NPC160426
0.5487	Remote Similarity	NPC475182
0.5481	Remote Similarity	NPC477451
0.5474	Remote Similarity	NPC22140
0.5474	Remote Similarity	NPC243728
0.5472	Remote Similarity	NPC306131
0.5472	Remote Similarity	NPC211354
0.5472	Remote Similarity	NPC200802
0.547	Remote Similarity	NPC470864
0.5463	Remote Similarity	NPC94272
0.5463	Remote Similarity	NPC485595
0.5455	Remote Similarity	NPC475351
0.5431	Remote Similarity	NPC473518
0.5424	Remote Similarity	NPC476112
0.5424	Remote Similarity	NPC83137
0.5424	Remote Similarity	NPC307534
0.5413	Remote Similarity	NPC195297
0.5403	Remote Similarity	NPC79900
0.5398	Remote Similarity	NPC124677
0.5378	Remote Similarity	NPC233433
0.5368	Remote Similarity	NPC486119
0.5361	Remote Similarity	NPC282669
0.5347	Remote Similarity	NPC24960
0.5339	Remote Similarity	NPC249265
0.5312	Remote Similarity	NPC158088
0.5304	Remote Similarity	NPC102016
0.5304	Remote Similarity	NPC95051
0.5268	Remote Similarity	NPC42482
0.5268	Remote Similarity	NPC98696
0.5268	Remote Similarity	NPC40440
0.5246	Remote Similarity	NPC470866
0.5238	Remote Similarity	NPC294686
0.5217	Remote Similarity	NPC128572
0.5182	Remote Similarity	NPC125324
0.5164	Remote Similarity	NPC167183
0.5143	Remote Similarity	NPC177834
0.5135	Remote Similarity	NPC70204
0.5091	Remote Similarity	NPC295980
0.5086	Remote Similarity	NPC150057
0.5086	Remote Similarity	NPC147753
0.5083	Remote Similarity	NPC218571
0.5083	Remote Similarity	NPC487615
0.5079	Remote Similarity	NPC220836
0.5043	Remote Similarity	NPC122819
0.5043	Remote Similarity	NPC294129

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC121509 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7521
0.1-0.2	1526
0.2-0.3	93
0.3-0.4	4
0.4-0.5	2
0.5-0.6	2
0.6-0.7	1
0.7-0.8	1
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
0.7283	Intermediate Similarity	NPD8171	Phase 2
0.6535	Remote Similarity	NPD8170	Phase 2
0.5086	Remote Similarity	NPD8450	Suspended
0.5043	Remote Similarity	NPD8449	Approved

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