NPASS Compound

Natural Product: NPC310275

Natural Product ID	NPC310275
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	KZEYDXDZMDUSMZ-YXGXWJJMSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	5316961
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 171181 0 0 0 0 0 0 0 0999 V2000 14.8438 1.8231 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0550 2.1145 -0.2179 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1290 3.2974 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7419 2.8225 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2123 1.9193 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1837 0.8939 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3067 1.6624 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7691 0.3511 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7542 1.5761 -2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2753 1.7633 -2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5918 0.4593 -2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 0.4669 -1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 1.4297 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 1.4298 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 0.3096 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 0.2470 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 0.0037 1.1030 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4127 -1.0060 1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -1.1846 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 -0.9699 -0.7618 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5154 -2.1076 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6978 -0.9211 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 -1.8999 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9665 -1.2203 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5815 -0.4292 -1.6130 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9826 -1.5364 -2.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -0.3519 1.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 0.4937 2.4446 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7174 1.0924 1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 0.8591 2.8708 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0157 -0.6253 2.9912 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6786 -1.1884 3.4675 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2727 -2.4368 2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 -2.9409 3.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 -0.2191 3.5831 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 -1.1165 1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 -1.8885 1.7627 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6930 -1.4951 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 -2.3217 1.3869 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3325 -3.5881 2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0462 -4.1194 1.6603 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2093 -5.1734 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 -4.6333 -0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 -3.1522 1.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4081 -3.4350 3.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6998 -2.7820 0.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0146 -2.7215 0.9061 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0091 -2.0681 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3157 -1.9900 0.8023 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5998 -3.2515 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6559 -4.3703 1.2837 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2873 -5.3833 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4920 -6.5271 0.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3794 -4.0859 0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8122 -3.0319 2.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3685 -1.5718 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6678 -0.8038 -0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8583 -0.1549 0.7963 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 0.3638 -0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9053 1.0610 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 2.2649 -1.7749 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5080 2.8614 -1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 1.8209 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 1.2594 -0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3185 3.8271 -0.9193 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7801 3.2050 -1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8440 3.4317 -2.0978 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1676 3.0395 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5887 4.0266 -0.4049 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4289 5.4637 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0485 5.6371 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8907 4.7650 -2.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4027 5.8151 -1.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9297 3.7957 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1474 2.9815 -2.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6696 1.4117 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 1.5564 2.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 0.3216 0.7394 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3614 2.5676 -1.5549 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1896 1.2717 -1.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2670 0.8716 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7579 1.2366 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2602 1.1838 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1510 2.7823 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7823 2.3268 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5534 4.0468 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9620 3.7590 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9678 2.2378 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1708 3.7284 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8223 0.1564 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6856 1.1260 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9586 2.3281 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6366 2.3938 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7043 -0.2029 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3124 1.4124 -3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2270 2.1387 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9372 2.6100 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4717 0.0621 -3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 0.9139 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1112 2.4681 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5232 1.3295 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 2.3767 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 1.3346 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 0.4355 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -0.4214 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 1.2847 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 0.9524 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 -1.9748 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 -0.7259 2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 -2.2668 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 -0.6081 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -2.1372 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 -1.9781 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1065 -3.0353 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3639 -1.2955 -2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 -2.4926 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4365 -2.6616 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 -2.0740 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 -0.7422 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9353 -1.2297 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -2.4811 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2385 -1.5856 -3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 1.3644 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 2.1424 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 1.1983 3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 -0.9473 3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -1.5098 4.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 -3.2504 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -2.3187 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -2.7000 4.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8706 -1.9436 2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 -1.8730 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4547 -1.8551 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1146 -4.3745 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 -4.6363 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9584 -5.9511 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -5.7350 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 -4.9672 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 -2.7124 3.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0507 -2.2762 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2676 -2.7042 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1358 -1.1929 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6193 -3.6060 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6161 -4.9598 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3111 -5.5673 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2367 -4.9929 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2258 -6.8387 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9075 -3.9494 3.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8308 -0.7925 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4321 -0.3626 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 -0.4581 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5727 0.3165 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2530 1.9598 -2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 3.2995 -2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 2.2776 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 0.9817 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 4.6706 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7884 2.8405 -3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1081 2.0418 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6674 3.8587 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5633 6.0813 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9400 6.6713 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3309 5.4258 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1658 6.2527 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6293 4.6737 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 3.8116 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2514 2.2100 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 2.4522 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 0.7888 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9193 0.2347 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9714 0.2781 0.3029 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 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 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 39 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 51 54 1 0 50 55 1 0 49 56 1 0 48 57 1 0 38 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 62 65 1 0 61 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 70 73 1 0 69 74 1 0 68 75 1 0 60 76 1 0 30 77 1 0 29 78 1 0 9 79 1 0 5 80 1 0 80 81 1 0 81 2 1 0 79 5 1 0 25 8 1 0 35 28 1 0 44 37 1 0 54 47 1 0 64 59 1 0 72 67 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 6 3 86 1 0 3 87 1 0 4 88 1 0 4 89 1 0 6 90 1 0 7 91 1 0 7 92 1 0 7 93 1 0 8 94 1 0 9 95 1 0 10 96 1 0 10 97 1 0 11 98 1 0 12 99 1 0 13100 1 0 13101 1 0 14102 1 0 14103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 1 18108 1 0 18109 1 0 19110 1 0 19111 1 0 21112 1 0 21113 1 0 21114 1 0 22115 1 0 23116 1 0 23117 1 0 24118 1 0 24119 1 0 26120 1 0 26121 1 0 26122 1 0 28123 1 1 29124 1 0 30125 1 1 31126 1 1 32127 1 1 33128 1 0 33129 1 0 34130 1 0 37131 1 1 38132 1 0 39133 1 1 40134 1 0 41135 1 1 42136 1 0 42137 1 0 43138 1 0 45139 1 0 47140 1 1 48141 1 0 49142 1 1 50143 1 0 51144 1 1 52145 1 0 52146 1 0 53147 1 0 55148 1 0 56149 1 0 57150 1 0 59151 1 6 60152 1 0 61153 1 6 62154 1 0 63155 1 0 63156 1 0 65157 1 0 67158 1 6 68159 1 0 69160 1 1 70161 1 0 71162 1 0 71163 1 0 73164 1 0 74165 1 0 75166 1 0 76167 1 0 77168 1 0 78169 1 0 81170 1 0 81171 1 0 M END

Standard InCHIKey	KZEYDXDZMDUSMZ-YXGXWJJMSA-N
Standard InCHI	InChI=1S/C55H90O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-50-42(68)39(65)45(33(17-58)76-50)78-52-47(46(37(63)32(16-57)75-52)79-51-41(67)38(64)36(62)31(15-56)74-51)80-49-43(69)44(29(60)20-71-49)77-48-40(66)35(61)28(59)19-70-48/h21-52,56-69H,5-20H2,1-4H3/t21-,22?,23?,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+,52+,53+,54+,55?/m1/s1
SMILES	C[C@@H]1CCC2(C(C)C3C(CC4C5CCC6C[C@H](CC[C@]6(C)C5CC[C@]34C)O[C@H]3C([C@H]([C@H]([C@@H](CO)O3)O[C@H]3C([C@H](C([C@@H](CO)O3)O)O[C@H]3C([C@H](C([C@@H](CO)O3)O)O)O)O[C@H]3C([C@H](C(CO3)O)O[C@H]3C([C@H](C(CO3)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
NPO7928	Agave east-one	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7928	Agave east-one	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7928	Agave east-one	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]

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 NPC310275 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	30561
0.1-0.2	16573
0.2-0.3	2117
0.3-0.4	414
0.4-0.5	72
0.5-0.6	43
0.6-0.7	44
0.7-0.8	1
0.8-0.85	3
0.85-0.9	2
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9223	High Similarity	NPC132080
0.91	High Similarity	NPC97700
0.91	High Similarity	NPC30856
0.8932	High Similarity	NPC232037
0.8544	High Similarity	NPC184617
0.844	Intermediate Similarity	NPC470866
0.8317	Intermediate Similarity	NPC475351
0.8302	Intermediate Similarity	NPC116756
0.7982	Intermediate Similarity	NPC220836
0.7982	Intermediate Similarity	NPC470864
0.7963	Intermediate Similarity	NPC475625
0.7909	Intermediate Similarity	NPC476112
0.7909	Intermediate Similarity	NPC307534
0.7838	Intermediate Similarity	NPC233433
0.7778	Intermediate Similarity	NPC115165
0.7719	Intermediate Similarity	NPC94086
0.7719	Intermediate Similarity	NPC473817
0.77	Intermediate Similarity	NPC250393
0.7624	Intermediate Similarity	NPC206003
0.7624	Intermediate Similarity	NPC473610
0.76	Intermediate Similarity	NPC481189
0.75	Intermediate Similarity	NPC329807
0.7402	Intermediate Similarity	NPC329727
0.74	Intermediate Similarity	NPC325828
0.7339	Intermediate Similarity	NPC51172
0.7339	Intermediate Similarity	NPC49032
0.7222	Intermediate Similarity	NPC473601
0.7168	Intermediate Similarity	NPC473518
0.7143	Intermediate Similarity	NPC475319
0.7105	Intermediate Similarity	NPC232611
0.7075	Intermediate Similarity	NPC107962
0.7069	Intermediate Similarity	NPC84111
0.7069	Intermediate Similarity	NPC287483
0.7069	Intermediate Similarity	NPC470865
0.7025	Intermediate Similarity	NPC210569
0.699	Remote Similarity	NPC234352
0.6903	Remote Similarity	NPC98018
0.6903	Remote Similarity	NPC284104
0.6903	Remote Similarity	NPC103616
0.6864	Remote Similarity	NPC31896
0.685	Remote Similarity	NPC330026
0.6846	Remote Similarity	NPC329820
0.6838	Remote Similarity	NPC83137
0.6838	Remote Similarity	NPC470862
0.6729	Remote Similarity	NPC107188
0.6721	Remote Similarity	NPC473505
0.6697	Remote Similarity	NPC125324
0.6667	Remote Similarity	NPC128572
0.6638	Remote Similarity	NPC470863
0.6587	Remote Similarity	NPC305771
0.6587	Remote Similarity	NPC94072
0.6587	Remote Similarity	NPC169816
0.6512	Remote Similarity	NPC481190
0.65	Remote Similarity	NPC477811
0.6475	Remote Similarity	NPC262050
0.6457	Remote Similarity	NPC263359
0.6396	Remote Similarity	NPC6295
0.6379	Remote Similarity	NPC151134
0.6349	Remote Similarity	NPC15918
0.6333	Remote Similarity	NPC108072
0.6293	Remote Similarity	NPC471464
0.6283	Remote Similarity	NPC160426
0.627	Remote Similarity	NPC273002
0.6262	Remote Similarity	NPC297348
0.6262	Remote Similarity	NPC249204
0.6262	Remote Similarity	NPC48339
0.6262	Remote Similarity	NPC177834
0.6262	Remote Similarity	NPC141769
0.6262	Remote Similarity	NPC477547
0.621	Remote Similarity	NPC470867
0.6202	Remote Similarity	NPC244431
0.6126	Remote Similarity	NPC211354
0.6126	Remote Similarity	NPC19400
0.6098	Remote Similarity	NPC92297
0.6094	Remote Similarity	NPC79900
0.6068	Remote Similarity	NPC92890
0.6063	Remote Similarity	NPC477807
0.6017	Remote Similarity	NPC300557
0.6	Remote Similarity	NPC477451
0.5929	Remote Similarity	NPC264101
0.5868	Remote Similarity	NPC51520
0.5868	Remote Similarity	NPC303069
0.5859	Remote Similarity	NPC480556
0.5847	Remote Similarity	NPC602423
0.5814	Remote Similarity	NPC224314
0.5714	Remote Similarity	NPC475643
0.5667	Remote Similarity	NPC477809
0.5649	Remote Similarity	NPC477808
0.5645	Remote Similarity	NPC470861
0.5645	Remote Similarity	NPC309278
0.563	Remote Similarity	NPC202898
0.5556	Remote Similarity	NPC470432
0.5556	Remote Similarity	NPC230507
0.5546	Remote Similarity	NPC485605
0.552	Remote Similarity	NPC475333
0.552	Remote Similarity	NPC224098
0.552	Remote Similarity	NPC208383
0.5508	Remote Similarity	NPC195297
0.5495	Remote Similarity	NPC485594
0.5492	Remote Similarity	NPC6806
0.5487	Remote Similarity	NPC485591
0.5469	Remote Similarity	NPC480553
0.5448	Remote Similarity	NPC32707
0.5433	Remote Similarity	NPC92710
0.5424	Remote Similarity	NPC485595
0.5403	Remote Similarity	NPC294129
0.5379	Remote Similarity	NPC248202
0.5351	Remote Similarity	NPC294686
0.5349	Remote Similarity	NPC256983
0.5339	Remote Similarity	NPC215408
0.5333	Remote Similarity	NPC14704
0.5312	Remote Similarity	NPC480554
0.5267	Remote Similarity	NPC167183
0.5267	Remote Similarity	NPC232054
0.5242	Remote Similarity	NPC274200
0.5221	Remote Similarity	NPC208832
0.5214	Remote Similarity	NPC121453
0.52	Remote Similarity	NPC480555
0.52	Remote Similarity	NPC150372
0.5175	Remote Similarity	NPC181845
0.5128	Remote Similarity	NPC222731
0.5044	Remote Similarity	NPC24960

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC310275 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8027
0.1-0.2	1058
0.2-0.3	57
0.3-0.4	3
0.4-0.5	3
0.5-0.6	0
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
0.74	Intermediate Similarity	NPD8171	Phase 2
0.6396	Remote Similarity	NPD8170	Phase 2

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