NPASS Compound

Natural Product: NPC535189

Natural Product ID	NPC535189
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	(2~{S},3~{R},4~{S},5~{R},6~{S})-2-[(2~{S},3~{R},4~{S},5~{S},6~{S})-5-hydroxy-6-(hydroxymethyl)-2-[[(1~{S},2~{S},7~{S},10~{R},11~{S},14~{S},15~{R},16~{S},17~{S},20~{S},23~{S})-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy]-4-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
IUPAC Name	(2~{S},3~{R},4~{S},5~{R},6~{S})-2-[(2~{S},3~{R},4~{S},5~{S},6~{S})-5-hydroxy-6-(hydroxymethyl)-2-[[(1~{S},2~{S},7~{S},10~{R},11~{S},14~{S},15~{R},16~{S},17~{S},20~{S},23~{S})-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy]-4-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
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 134142 0 0 0 0 0 0 0 0999 V2000 11.0007 -1.2007 2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4365 0.1087 1.6877 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8542 0.3326 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1316 -0.5688 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6485 -0.4028 -0.4467 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7874 -1.3262 -1.2485 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6071 -2.5556 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 -1.7583 -0.3482 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0441 -1.1886 1.0198 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1215 0.0405 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 -0.5853 0.6202 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6792 0.2422 0.4399 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2505 0.7907 1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 1.6812 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 1.3267 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 2.1746 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 1.3486 0.5396 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1822 1.4420 -0.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3285 2.1157 -0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4839 3.2576 -0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6452 3.9187 -0.6180 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3404 4.2214 -1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6417 3.0724 -2.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5887 3.3021 0.3342 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1842 3.4302 1.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 1.8182 0.0439 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4226 1.2417 1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7420 0.9162 1.0217 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5024 1.8151 1.8028 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2743 1.6678 3.1401 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5718 1.8331 3.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0966 3.1050 3.7056 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5067 0.4675 3.5668 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1465 0.7653 3.7526 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7352 -0.7785 2.7835 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6027 -1.6133 2.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1359 -0.4759 1.3803 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7746 -1.4472 0.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5373 1.1838 -0.2804 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4431 0.4955 -1.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 -0.8489 -1.3949 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9548 -1.2156 -1.8645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 -1.9481 -2.9698 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4828 -2.7087 -2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 -2.9007 -3.3312 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7225 -3.3166 -4.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 -2.0690 -3.3365 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0555 -0.9824 -4.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3653 -1.5945 -1.9016 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5192 -2.7741 -1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 -0.0633 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 -0.8130 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 0.0596 -0.1485 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0827 0.3438 -1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 -0.6364 -0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9331 -1.4542 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.1608 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 -1.1527 -0.7258 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4173 -0.1498 -1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4106 -0.8398 0.8923 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9092 0.1091 1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5714 -2.0069 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0831 -1.2087 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8191 -1.4276 3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8322 0.9399 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9411 0.1416 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6771 1.3967 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4673 -1.6115 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4149 -0.2363 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4218 0.6682 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4600 -0.9061 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 -3.0254 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5039 -2.3083 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9209 -3.2720 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5754 -2.8518 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -1.8681 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1047 0.3107 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 0.8555 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 -1.4672 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 1.1683 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 -0.0566 2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 1.3274 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 2.5742 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 3.0352 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 2.5116 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 1.8536 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 2.4554 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 4.9204 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 4.8062 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6034 4.8040 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9360 2.7938 -3.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5554 3.8610 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6059 4.2316 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 1.8177 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0842 1.1273 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6591 2.5664 3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3717 1.7758 5.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2899 1.0164 3.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5444 3.6504 3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8655 0.2360 4.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7228 0.0475 4.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5401 -1.4253 3.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5962 -2.1205 3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2742 -0.4786 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2947 -1.2839 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 0.3968 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1199 -1.0581 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 -1.2496 -3.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 -3.1539 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 -1.9534 -3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 -3.4495 -3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0541 -3.7358 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -3.8637 -5.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0692 -2.6997 -3.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 -0.2707 -3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 -1.0155 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 -2.9756 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 -0.1825 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 -0.6326 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 -1.6234 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 -1.3169 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8702 0.9643 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 -0.6325 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 0.8468 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 -1.4301 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 -0.8638 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1657 -2.2374 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 -2.7056 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1528 -2.8356 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 0.6105 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 -0.7012 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 0.4045 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5380 1.1393 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6830 -0.2117 2.8624 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 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 24 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 30 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 26 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 17 51 1 0 51 52 1 0 52 53 1 0 53 54 1 6 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 6 9 60 1 0 60 61 1 0 61 2 1 0 60 5 1 0 58 8 1 0 58 11 1 0 55 12 1 0 53 15 1 0 39 19 1 0 49 41 1 0 37 28 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 1 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 1 6 71 1 6 7 72 1 0 7 73 1 0 7 74 1 0 8 75 1 1 9 76 1 1 10 77 1 0 10 78 1 0 11 79 1 1 12 80 1 6 13 81 1 0 13 82 1 0 14 83 1 0 16 84 1 0 16 85 1 0 17 86 1 1 19 87 1 1 21 88 1 1 22 89 1 0 22 90 1 0 23 91 1 0 24 92 1 1 25 93 1 0 26 94 1 6 28 95 1 6 30 96 1 1 31 97 1 0 31 98 1 0 32 99 1 0 33100 1 1 34101 1 0 35102 1 1 36103 1 0 37104 1 1 38105 1 0 39106 1 1 41107 1 1 43108 1 6 44109 1 0 44110 1 0 44111 1 0 45112 1 1 46113 1 0 47114 1 6 48115 1 0 49116 1 6 50117 1 0 51118 1 0 51119 1 0 52120 1 0 52121 1 0 54122 1 0 54123 1 0 54124 1 0 55125 1 1 56126 1 0 56127 1 0 57128 1 0 57129 1 0 59130 1 0 59131 1 0 59132 1 0 61133 1 0 61134 1 0 M END

Standard InCHIKey	ZGVSETXHNHBTRK-ZUNPWBSMSA-N
Standard InCHI	InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38-,39-,40+,41-,42-,43-,44-,45-/m0/s1
SMILES	C[C@H]1CC[C@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	867.5	Volume:	850.081 ? Van der Waals volume.
Dense:	1.02	LogP:	1.678 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.443 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.693 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	8.0	Rigid Bonds:	47.0
TPSA:	240.69 ? Topological Polar Surface Area.	H-Bond Acceptor:	16.0
H-Bond Donor:	9.0	Rings:	9.0
Heavy Atoms:	16.0

MedChem Properties

QED Drug-Likeness Score:	0.148	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.254	Fsp³:	0.956
MCE-18:	166.273 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.719	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.005 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.015	Promiscuous compounds:	0.003

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.699	MDCK Permeability:	-4.983
Pgp-inhibitor:	0.0	Pgp-substrate:	0.943
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.003
20% Bioavailability (F20%):	0.781	30% Bioavailability (F30%):	0.998
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	MRP1:	0.201
Plasma Protein Binding (PPB):	58.904%	Volume Distribution (VD):	-0.292
Fu:	34.673% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.03
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.116	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.001
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.982
HLM stability:	0.255 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

0.659

Half-life (T1/2):

2.019

ADMET: Toxicity

hERG Blockers:	0.007	hERG Blockers (10um):	0.089
Human Hepatotoxicity (H-HT):	0.466	Drug-induced Liver Injury (DILI):	0.94
AMES Toxicity:	0.977	Rat Oral Acute Toxicity:	0.016
Maximum Recommended Daily Dose:	0.005	Skin Sensitization:	1.0
Carcinogencity:	0.164	Eye Corrosion:	0.0
Eye Irritation:	0.003	Respiratory Toxicity:	0.026
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	0.992
Hematotoxicity:	0.848	Drug-induced Nephrotoxicity:	0.91
Genotoxicity:	0.017	RPMI-8226 Immunitoxicity:	0.415
A549 Cytotoxicity:	0.994	Hek293 Cytotoxicity:	0.832
BCF:	1.697 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.539 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.776 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.162 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(00)89267-5]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12882150]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15666542]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	Whole plant	n.a.	steroidal saponins	PMID[16933867]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	trunk bark	n.a.	PMID[556731]
NPO45456	Solanum spp.	Genus	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO60813	Lycopersicon esculentum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Tuber	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Tubers	n.a.		Database[FooDB]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4359	Solanum tuberosum	Species	Solanaceae	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 NPC535189 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	22757
0.1-0.2	23715
0.2-0.3	2733
0.3-0.4	531
0.4-0.5	98
0.5-0.6	11
0.6-0.7	6
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC48886
1.0	High Similarity	NPC94881
0.8211	Intermediate Similarity	NPC600116
0.7959	Intermediate Similarity	NPC265275
0.6182	Remote Similarity	NPC300557
0.6126	Remote Similarity	NPC150057
0.6126	Remote Similarity	NPC147753
0.6071	Remote Similarity	NPC102016
0.6071	Remote Similarity	NPC95051
0.6	Remote Similarity	NPC602423
0.5913	Remote Similarity	NPC309278
0.5812	Remote Similarity	NPC218571
0.5812	Remote Similarity	NPC487615
0.5405	Remote Similarity	NPC94272
0.5368	Remote Similarity	NPC91604
0.5299	Remote Similarity	NPC475182
0.5203	Remote Similarity	NPC477811
0.5189	Remote Similarity	NPC165439
0.5094	Remote Similarity	NPC486114
0.5042	Remote Similarity	NPC480555
0.5042	Remote Similarity	NPC150372

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC535189 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7007
0.1-0.2	2061
0.2-0.3	74
0.3-0.4	6
0.4-0.5	1
0.5-0.6	0
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6126	Remote Similarity	NPD8450	Suspended

Bioactivity similarity

Similar Natural Products in NPASS

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data