NPASS Compound

Natural Product: NPC611721

Natural Product ID	NPC611721
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	VQFKFAKEUMHBLV-BYSUZVQFSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL384200
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 159159 0 0 0 0 0 0 0 0999 V2000 16.5237 0.7997 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5890 1.6421 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2129 2.2426 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7129 3.1007 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4624 3.8721 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1791 3.2303 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0231 2.6067 -1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6297 1.9536 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4689 1.3537 -3.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1085 0.6753 -3.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0028 -0.4648 -2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6739 -1.1611 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5462 -0.2063 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8246 0.3650 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 1.2700 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 1.8285 1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4350 0.7579 2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 -0.0822 2.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 0.7110 3.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 -0.1540 3.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -0.7308 2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -1.6624 2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 -1.0737 3.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.0850 3.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 0.0049 1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -1.0351 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 -1.9618 2.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 -1.0026 0.9755 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 -1.8975 0.8245 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1628 -2.7425 1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1931 -3.6612 2.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 -4.6510 1.4664 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6286 -4.4602 0.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -5.3541 0.0081 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0303 -5.3324 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 -4.0902 -1.8519 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -6.7869 0.5452 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9966 -7.6512 -0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 -6.7016 1.9965 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6947 -7.9550 2.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 -6.0457 2.0431 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3629 -6.1167 3.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7990 -1.2445 0.0413 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2525 -0.0105 0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 -2.0126 -0.3803 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5532 -1.2891 -1.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0733 -1.8624 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3403 -2.5605 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1548 -2.0964 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6463 -0.6888 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5242 -0.2265 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8756 -0.0870 -2.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7802 0.9416 -2.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3773 2.2953 -2.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2920 3.3639 -2.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0191 4.6867 -2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0202 5.7800 -2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5956 7.1162 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3061 7.2879 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5474 6.5039 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2277 1.3619 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5735 0.4529 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9420 -0.1391 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3038 2.4552 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9380 1.0195 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2744 2.7157 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5673 1.3049 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6114 2.5066 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5111 3.8735 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3093 4.5335 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5757 4.6967 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3761 4.0339 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9582 2.4611 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0559 3.4109 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7377 1.8358 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9006 2.7824 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5738 1.2295 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2752 0.6174 -3.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5286 2.1256 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0149 0.3458 -4.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3526 1.4434 -2.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3364 -0.2326 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7463 -1.2407 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4724 -1.5105 -3.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7315 -2.0328 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 -0.8118 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 0.5769 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0072 -0.4819 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7752 0.9463 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7902 0.7323 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5797 2.1459 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 2.5337 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1120 2.3974 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 0.0985 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6939 1.2511 3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -0.6046 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -0.9091 3.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 1.1908 4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 1.5337 2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 0.4675 4.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -1.0042 4.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0142 -1.3718 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 0.0455 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -2.0990 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 -2.4986 3.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 -0.8125 4.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -1.9063 3.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 0.9733 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 0.4511 3.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 0.9920 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -0.1615 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 -0.1481 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2713 -2.7188 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6467 -2.2230 2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9542 -3.4429 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 -4.5665 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -5.0809 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -6.0886 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0802 -5.6671 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 -4.1695 -2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 -7.2002 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 -8.3128 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 -6.1334 2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 -8.1773 2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 -6.6728 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3460 -5.9009 3.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -0.8806 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5010 0.5707 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8547 -3.0276 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8683 -0.9027 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7335 -2.1345 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3144 -0.7516 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9628 -2.5174 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0969 -3.6583 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0761 -2.7315 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6859 -2.1984 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7795 0.0199 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2095 -0.6400 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3657 -0.9800 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0173 0.7287 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4363 -1.0322 -3.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6851 0.2128 -3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3038 0.9793 -3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9827 0.7627 -2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1519 2.5341 -3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7584 2.2179 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5548 3.0915 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8526 3.4146 -3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4619 4.4395 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8318 4.8581 -2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1972 5.5071 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5056 5.8245 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7697 7.8751 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3495 7.3047 -2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5212 8.3888 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6001 7.0323 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4539 5.7119 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0339 6.1211 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3461 7.2206 0.0354 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 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 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 29 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 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 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 41 32 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 20100 1 0 20101 1 0 21102 1 0 21103 1 0 22104 1 0 22105 1 0 23106 1 0 23107 1 0 24108 1 0 24109 1 0 25110 1 0 25111 1 0 28112 1 0 29113 1 6 30114 1 0 30115 1 0 32116 1 6 34117 1 6 35118 1 0 35119 1 0 36120 1 0 37121 1 1 38122 1 0 39123 1 1 40124 1 0 41125 1 6 42126 1 0 43127 1 6 44128 1 0 45129 1 6 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 58154 1 0 59155 1 0 59156 1 0 60157 1 0 60158 1 0 60159 1 0 M END

Standard InCHIKey	VQFKFAKEUMHBLV-BYSUZVQFSA-N
Standard InCHI	InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

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
NPO33620	Agelas mauritianus	Species	Agelasidae	Eukaryota	n.a.	n.a.	n.a.	PMID[7783149]
NPO33620	Agelas mauritianus	Species	Agelasidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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
Activity	186
Ratio	11
Inhibition	2
Control	13
EC50	1
Kd	1
Survival	1
TGIR	4
Incorporation	3

Activity Type	# Activity
Cell line	55
Single protein	9
Unchecked	49
Protein family	10
Organism	96
Non-molecular	2
Unknown	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT28465	Single protein	Antigen-presenting glycoprotein CD1d	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[21145749]
NPT28465	Single protein	Antigen-presenting glycoprotein CD1d	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[20061147]
NPT28465	Single protein	Antigen-presenting glycoprotein CD1d	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[31185411]
NPT28465	Single protein	Antigen-presenting glycoprotein CD1d	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[26985293]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT891	Cell line	iNKT	n.a.	Activity	n.a.	n.a.	n.a.	PMID[19535248]
NPT891	Cell line	iNKT	n.a.	Activity	n.a.	n.a.	n.a.	PMID[19580320]
NPT891	Cell line	iNKT	n.a.	Activity	=	4.1	%	PMID[25941558]
NPT891	Cell line	iNKT	n.a.	Activity	=	34.0	%	PMID[20529677]
NPT891	Cell line	iNKT	n.a.	Activity	n.a.	n.a.	n.a.	PMID[18993065]
NPT891	Cell line	iNKT	n.a.	Activity	n.a.	n.a.	n.a.	PMID[18586489]
NPT891	Cell line	iNKT	n.a.	Activity	n.a.	n.a.	n.a.	PMID[17608465]
NPT2735	Cell line	RAW	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[19502056]
NPT3722	Cell line	4T1	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[17566107]
NPT891	Cell line	iNKT	n.a.	Activity	=	26.0	%	PMID[20462758]
NPT891	Cell line	iNKT	n.a.	Activity	n.a.	n.a.	n.a.	PMID[28626526]
NPT319	Cell line	B16	Mus musculus	Control	=	86.7	%	PMID[7783149]
NPT891	Cell line	iNKT	n.a.	Activity	n.a.	n.a.	n.a.	PMID[24900444]
NPT891	Cell line	iNKT	n.a.	EC50	=	2700.0	nM	PMID[19580320]
NPT319	Cell line	B16	Mus musculus	Control	=	53.8	%	PMID[7783149]
NPT319	Cell line	B16	Mus musculus	Control	=	67.6	%	PMID[7783149]
NPT891	Cell line	iNKT	n.a.	Activity	n.a.	n.a.	n.a.	PMID[31185411]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[22243602]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	1.9	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	1.8	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[24900836]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[26985293]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	3.5	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	2.9	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	68.0	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[19502056]
NPT30114	Cell line	Splenocyte	Mus musculus	Activity	=	0.9	ng/ml	PMID[17266209]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	569.0	%	PMID[17419054]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[27325450]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[24900347]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	2.3	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	7.3	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	10.8	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	30.0	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	3.4	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	7.7	n.a.	PMID[17566107]
NPT30114	Cell line	Splenocyte	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[24900347]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[21439833]
NPT28438	Unchecked	Unchecked	n.a.	Kd	=	350.0	nM	PMID[17608465]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[31097989]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	6.6	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	32.0	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	1.6	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	0.9	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	128.0	%	PMID[17419054]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	2.6	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	3.9	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	1.2	n.a.	PMID[17566107]
NPT30114	Cell line	Splenocyte	Mus musculus	Activity	=	12.8	ng/ml	PMID[17266209]
NPT30114	Cell line	Splenocyte	Mus musculus	Activity	=	15.6	ng/ml	PMID[17266209]
NPT30114	Cell line	Splenocyte	Mus musculus	Activity	=	1.12	ng/ml	PMID[17266209]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	1.4	n.a.	PMID[17566107]
NPT28438	Unchecked	Unchecked	n.a.	Activity	=	1.7	n.a.	PMID[17566107]
NPT30114	Cell line	Splenocyte	Mus musculus	Activity	=	569.0	%	PMID[22480852]
NPT30114	Cell line	Splenocyte	Mus musculus	Activity	=	128.0	%	PMID[22480852]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	n.a.	n.a.	n.a.	PMID[17566107]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Inhibition	n.a.	n.a.	%	PMID[20660669]
NPT29415	Protein family	Antigen-presenting glycoprotein CD1d	Mus musculus	Ratio	=	0.45	%	PMID[31982233]
NPT29415	Protein family	Antigen-presenting glycoprotein CD1d	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[31786009]
NPT29415	Protein family	Antigen-presenting glycoprotein CD1d	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[31097998]
NPT30089	Cell line	T-cell	n.a.	Activity	n.a.	n.a.	n.a.	PMID[18790646]
NPT29415	Protein family	Antigen-presenting glycoprotein CD1d	Mus musculus	Ratio	<	0.02	%	PMID[31982233]
NPT605	Organism	Homo sapiens	Homo sapiens	Control	=	389.0	%	PMID[7783149]
NPT605	Organism	Homo sapiens	Homo sapiens	Control	=	590.0	%	PMID[7783149]
NPT605	Organism	Homo sapiens	Homo sapiens	Control	=	398.0	%	PMID[7783149]
NPT605	Organism	Homo sapiens	Homo sapiens	Control	=	663.0	%	PMID[7783149]
NPT605	Organism	Homo sapiens	Homo sapiens	Control	=	356.0	%	PMID[7783149]
NPT605	Organism	Homo sapiens	Homo sapiens	Control	=	581.0	%	PMID[7783149]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	n.a.	n.a.	%	PMID[20660669]
NPT29415	Protein family	Antigen-presenting glycoprotein CD1d	Mus musculus	Ratio	=	0.66	%	PMID[31982233]
NPT29131	Unknown	Molecular identity unknown	n.a.	Activity	n.a.	n.a.	n.a.	PMID[19502056]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	58.9	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	3.6	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	13.1	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	5.5	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[17266209]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[19580320]
NPT32	Organism	Mus musculus	Mus musculus	Ratio	=	13.2	n.a.	PMID[31786009]
NPT32	Organism	Mus musculus	Mus musculus	Ratio	=	2.5	n.a.	PMID[31786009]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[23602521]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	2.6	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[18993065]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	3.2	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Control	=	251.0	%	PMID[7783149]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	2.8	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[23919244]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[24900836]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[31786009]
NPT32	Organism	Mus musculus	Mus musculus	Ratio	=	2.8	n.a.	PMID[30783507]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	1450.0	pg/ml	PMID[21392982]
NPT32	Organism	Mus musculus	Mus musculus	TGIR	=	50.9	%	DOI[10.1016/0960-894X(95)00098-E]
NPT32	Organism	Mus musculus	Mus musculus	Incorporation	=	17438.0	c.p.m.	PMID[10346936]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	12145.0	pg/ml	PMID[21392982]
NPT32	Organism	Mus musculus	Mus musculus	Ratio	=	8.35	n.a.	PMID[21392982]
NPT32	Organism	Mus musculus	Mus musculus	Incorporation	=	17636.0	c.p.m.	PMID[10346936]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[30783507]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[26985293]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[25941558]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[28626526]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	7.8	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	18.7	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[21439833]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	240.0	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Control	=	200.0	%	PMID[7783149]
NPT32	Organism	Mus musculus	Mus musculus	Control	=	125.0	%	PMID[7783149]
NPT32	Organism	Mus musculus	Mus musculus	Ratio	=	0.0043	n.a.	DOI[10.1039/C3MD00073G]
NPT32	Organism	Mus musculus	Mus musculus	Control	=	283.0	%	PMID[7783149]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	300.0	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[22739091]
NPT32	Organism	Mus musculus	Mus musculus	Incorporation	=	13499.0	c.p.m.	PMID[10346936]
NPT32	Organism	Mus musculus	Mus musculus	TGIR	=	40.2	%	DOI[10.1016/0960-894X(95)00098-E]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	2925.0	pg/ml	PMID[31786009]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	30.5	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	15.1	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	2127.0	pg/ml	PMID[25941558]
NPT32	Organism	Mus musculus	Mus musculus	Ratio	=	1.0	n.a.	PMID[30935793]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	51.0	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	3.0	n.a.	PMID[17566107]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	1331.0	pg/ml	PMID[30935793]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	666.08	pg/ml/hr	PMID[30935793]
NPT32	Organism	Mus musculus	Mus musculus	TGIR	=	41.1	%	DOI[10.1016/0960-894X(95)00098-E]
NPT32	Organism	Mus musculus	Mus musculus	TGIR	=	51.1	%	DOI[10.1016/0960-894X(95)00098-E]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	17380.41	pg/ml	PMID[30935793]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	280.0	pg/ml/hr	PMID[30935793]
NPT32	Organism	Mus musculus	Mus musculus	Ratio	=	12.1	n.a.	PMID[30783507]
NPT33	Organism	Japanese encephalitis virus	Japanese encephalitis virus	Survival	=	57.0	%	PMID[20660669]

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 NPC611721 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	21934
0.1-0.2	23707
0.2-0.3	3846
0.3-0.4	307
0.4-0.5	53
0.5-0.6	6
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	Natural Product ID
0.7302	Intermediate Similarity	NPC476523
0.7188	Intermediate Similarity	NPC475603
0.7188	Intermediate Similarity	NPC600808
0.5789	Remote Similarity	NPC477198
0.5714	Remote Similarity	NPC602861
0.5634	Remote Similarity	NPC473581
0.5217	Remote Similarity	NPC604832
0.5195	Remote Similarity	NPC604736
0.5088	Remote Similarity	NPC608665

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC611721 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6379
0.1-0.2	2659
0.2-0.3	95
0.3-0.4	16
0.4-0.5	1
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data