NPASS Compound

Natural Product: NPC479061

Natural Product ID	NPC479061
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	UQUNGEHIRVREDL-QRHGVYBYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	132584643
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 153157 0 0 0 0 0 0 0 0999 V2000 -7.6965 5.6130 -2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9959 4.4261 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0797 3.1880 -2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3857 1.9590 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3681 1.6569 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9820 1.3868 -0.7171 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8926 0.2229 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1217 -1.0894 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9452 -2.2988 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8644 -3.5521 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5434 -4.7349 -1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7399 -5.7599 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -5.0675 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -5.6565 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 -4.7575 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -3.3575 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 -2.6283 -0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 -2.7377 1.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 -1.4409 1.8504 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7614 -1.0639 3.2686 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2456 0.3616 3.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5397 1.2312 4.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 2.3607 4.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 0.9656 2.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 0.7689 1.0094 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5207 -0.3125 1.3615 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6386 -0.5770 0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -0.0643 0.6115 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6679 -1.1003 0.8511 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9333 -0.2668 1.2174 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3763 0.3955 -0.0663 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2119 0.3925 -1.0196 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4568 1.4774 -2.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 0.8103 -0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -0.1920 -0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6227 0.6695 -0.5238 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6427 0.2017 0.4604 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0276 0.6800 0.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2932 1.1502 -1.1783 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3343 0.4520 -2.0865 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4645 -1.0313 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 0.8916 -1.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6510 0.9012 -1.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6027 1.8386 -1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2638 3.0411 -1.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0076 1.4812 -2.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9046 2.4092 -2.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3230 2.0064 -2.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4482 0.0703 -1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9625 -0.3130 0.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 0.5760 1.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 0.6291 2.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -1.8877 2.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -3.2587 1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 -3.7532 0.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -4.1341 3.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -5.4307 2.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 -6.3942 4.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -3.5745 4.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 1.8692 0.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 2.2078 -0.7386 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0888 3.1756 -1.6244 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7229 4.4087 -0.7887 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9047 4.6025 0.1514 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9908 6.0497 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 4.2168 -0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 2.8114 -0.3171 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2582 2.4532 -1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 4.2091 -0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 3.5957 -2.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 -1.9627 3.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3461 5.5514 -2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9483 6.5729 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6362 5.5927 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9648 4.5461 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1504 4.3520 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2015 3.1002 -2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9595 3.3480 -2.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3350 2.2154 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6534 1.1069 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3316 2.4730 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7018 0.7432 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4284 1.0287 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6083 0.3084 -2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8958 0.1775 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 -1.1667 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1922 -1.1034 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0670 -2.2136 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8399 -2.4075 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9340 -3.7474 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2828 -3.4638 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 -4.4303 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4525 -5.2384 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3206 -5.9339 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 -6.6280 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 -4.0098 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 -5.1076 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -6.6440 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -5.7370 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 -4.8896 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -5.1313 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 -1.3929 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 -1.1078 3.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 0.2833 3.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 1.5290 4.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 0.6735 5.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 2.0086 4.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 0.2310 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 0.2043 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 0.5191 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 -1.7549 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -1.0031 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 1.4672 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 -0.5352 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 2.4745 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 1.3005 -2.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 1.2970 -2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 1.6457 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6363 -0.9085 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2898 1.5395 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0532 2.2414 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 0.8551 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5322 -1.5650 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3204 -1.3205 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7423 -1.3853 -3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5908 3.4567 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9246 2.9192 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4126 1.3497 -3.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7597 1.5193 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9954 -0.1029 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6193 -0.6522 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1872 -0.1404 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6283 -0.8978 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7486 1.4238 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 1.5407 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 -5.8257 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 -6.7349 4.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 -7.2283 3.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 -5.8385 4.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -2.4780 4.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -3.9224 4.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 -3.8825 5.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 1.2988 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 2.6489 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 5.2527 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7825 3.9962 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 6.2565 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 6.7521 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 6.1319 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 2.6008 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 3.8367 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 3.6138 -3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 -2.8708 3.5239 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 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 32 34 1 0 31 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 39 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 2 0 47 48 1 0 46 49 1 0 38 50 1 0 37 51 1 0 30 52 1 0 29 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 56 57 2 0 57 58 1 0 56 59 1 0 25 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 67 68 1 0 63 69 1 0 62 70 1 0 20 71 1 0 68 6 1 0 26 19 1 0 34 28 1 0 42 36 1 0 67 61 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 1 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 19102 1 6 20103 1 1 21104 1 1 22105 1 0 22106 1 0 23107 1 0 25108 1 6 26109 1 1 28110 1 1 29111 1 6 30112 1 1 31113 1 1 32114 1 6 33115 1 0 33116 1 0 33117 1 0 36118 1 1 37119 1 1 38120 1 1 39121 1 1 40122 1 6 41123 1 0 41124 1 0 41125 1 0 47126 1 0 48127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 49132 1 0 50133 1 0 51134 1 0 52135 1 0 57136 1 0 58137 1 0 58138 1 0 58139 1 0 59140 1 0 59141 1 0 59142 1 0 61143 1 6 62144 1 6 63145 1 6 64146 1 1 65147 1 0 65148 1 0 65149 1 0 67150 1 1 69151 1 0 70152 1 0 71153 1 0 M END

Standard InCHIKey	UQUNGEHIRVREDL-QRHGVYBYSA-N
Standard InCHI	InChI=1S/C50H82O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-41-34(54)31(24-51)65-50(70-42-35(55)33(53)27(6)61-48(42)64-30)44(41)71-49-43(68-46(60)26(5)11-3)38(58)40(29(8)63-49)69-47-37(57)36(56)39(28(7)62-47)67-45(59)25(4)10-2/h10-11,27-31,33-44,47-51,53-58H,9,12-24H2,1-8H3/b25-10+,26-11+/t27-,28-,29+,30+,31-,33-,34-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,47+,48+,49+,50+/m1/s1
SMILES	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@@H](CO)O[C@H]([C@@H]2O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](C)O2)OC(=O)/C(=C/C)/C)O)O)O)OC(=O)/C(=C/C)/C)O[C@@H]2[C@H]([C@@H]([C@@H](C)O[C@H]2O1)O)O)O

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
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	seeds	n.a.	n.a.	PMID[22924480]
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[28006904]
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	7
FC	3

Activity Type	# Activity
Cell line	8
Others	2

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
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	8000.0	nM	PMID[28006904]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	16300.0	nM	PMID[28006904]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	17000.0	nM	PMID[28006904]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	11600.0	nM	PMID[28006904]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	9600.0	nM	PMID[28006904]
NPT148	Cell line	HCT-15	Homo sapiens	IC50	=	9800.0	nM	PMID[28006904]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	15900.0	nM	PMID[28006904]
NPT83	Cell line	MCF7	Homo sapiens	FC	>	87.0	n.a.	PMID[28006904]
NPT2	Others	Unspecified	n.a.	FC	>	1984.0	n.a.	PMID[28006904]
NPT2	Others	Unspecified	n.a.	FC	>	2517.0	n.a.	PMID[28006904]

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 NPC479061 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	24076
0.1-0.2	22570
0.2-0.3	2969
0.3-0.4	117
0.4-0.5	21
0.5-0.6	60
0.6-0.7	40
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9865	High Similarity	NPC479060
0.7326	Intermediate Similarity	NPC238264
0.7326	Intermediate Similarity	NPC477345
0.7059	Intermediate Similarity	NPC109887
0.6882	Remote Similarity	NPC475241
0.6774	Remote Similarity	NPC477348
0.675	Remote Similarity	NPC606819
0.6593	Remote Similarity	NPC479057
0.6593	Remote Similarity	NPC224953
0.6559	Remote Similarity	NPC478728
0.6543	Remote Similarity	NPC478729
0.6522	Remote Similarity	NPC163409
0.6437	Remote Similarity	NPC478734
0.6429	Remote Similarity	NPC477330
0.6404	Remote Similarity	NPC146992
0.6404	Remote Similarity	NPC85759
0.6395	Remote Similarity	NPC477349
0.6383	Remote Similarity	NPC475164
0.6374	Remote Similarity	NPC483170
0.6364	Remote Similarity	NPC477344
0.6353	Remote Similarity	NPC477329
0.6344	Remote Similarity	NPC475525
0.6344	Remote Similarity	NPC475540
0.6333	Remote Similarity	NPC297768
0.6333	Remote Similarity	NPC44682
0.6304	Remote Similarity	NPC238056
0.6292	Remote Similarity	NPC478733
0.6277	Remote Similarity	NPC476066
0.6264	Remote Similarity	NPC294748
0.6264	Remote Similarity	NPC119583
0.6237	Remote Similarity	NPC184915
0.6235	Remote Similarity	NPC477328
0.6222	Remote Similarity	NPC478722
0.618	Remote Similarity	NPC479059
0.618	Remote Similarity	NPC477326
0.6146	Remote Similarity	NPC473605
0.6146	Remote Similarity	NPC475375
0.6129	Remote Similarity	NPC115013
0.6105	Remote Similarity	NPC269318
0.6105	Remote Similarity	NPC44782
0.6067	Remote Similarity	NPC477331
0.6067	Remote Similarity	NPC477332
0.6019	Remote Similarity	NPC611287
0.6	Remote Similarity	NPC472200
0.5962	Remote Similarity	NPC600672
0.5962	Remote Similarity	NPC610996
0.5957	Remote Similarity	NPC477317
0.5957	Remote Similarity	NPC477318
0.5895	Remote Similarity	NPC183888
0.5895	Remote Similarity	NPC126685
0.5889	Remote Similarity	NPC89843
0.587	Remote Similarity	NPC60849
0.5843	Remote Similarity	NPC113745
0.5843	Remote Similarity	NPC477320
0.5843	Remote Similarity	NPC477323
0.5843	Remote Similarity	NPC477325
0.5843	Remote Similarity	NPC609436
0.5824	Remote Similarity	NPC600446
0.5824	Remote Similarity	NPC605013
0.5816	Remote Similarity	NPC478727
0.5773	Remote Similarity	NPC477347
0.5741	Remote Similarity	NPC610997
0.5684	Remote Similarity	NPC476087
0.5684	Remote Similarity	NPC475667
0.5638	Remote Similarity	NPC479058
0.5638	Remote Similarity	NPC477319
0.5632	Remote Similarity	NPC477350
0.5625	Remote Similarity	NPC169345
0.5625	Remote Similarity	NPC478732
0.5618	Remote Similarity	NPC281563
0.5604	Remote Similarity	NPC604005
0.5604	Remote Similarity	NPC605014
0.5579	Remote Similarity	NPC143421
0.5579	Remote Similarity	NPC307400
0.5579	Remote Similarity	NPC27289
0.5579	Remote Similarity	NPC478730
0.5567	Remote Similarity	NPC259294
0.5567	Remote Similarity	NPC475270
0.5567	Remote Similarity	NPC475327
0.5556	Remote Similarity	NPC600721
0.5556	Remote Similarity	NPC605872
0.5542	Remote Similarity	NPC479056
0.5532	Remote Similarity	NPC267592
0.5532	Remote Similarity	NPC478725
0.5521	Remote Similarity	NPC478726
0.5495	Remote Similarity	NPC22742
0.5495	Remote Similarity	NPC477346
0.5474	Remote Similarity	NPC472205
0.5474	Remote Similarity	NPC478723
0.5474	Remote Similarity	NPC478724
0.5464	Remote Similarity	NPC290012
0.5464	Remote Similarity	NPC478731
0.5455	Remote Similarity	NPC206823
0.5429	Remote Similarity	NPC28069
0.5429	Remote Similarity	NPC77651
0.5417	Remote Similarity	NPC472204
0.5393	Remote Similarity	NPC146380
0.5354	Remote Similarity	NPC123204
0.5326	Remote Similarity	NPC87153
0.5315	Remote Similarity	NPC600940
0.5306	Remote Similarity	NPC162925
0.5278	Remote Similarity	NPC290276
0.5126	Remote Similarity	NPC147032
0.5045	Remote Similarity	NPC471025

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC479061 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7532
0.1-0.2	1547
0.2-0.3	70
0.3-0.4	1
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data