NPASS Compound

Natural Product: NPC481081

Natural Product ID	NPC481081
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	NSLCVHDLSLUYOD-KNXOJWHPSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	46888054
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene 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 2D 215226 0 0 0 0 0 0 0 0999 V2000 3.3086 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9681 0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -4.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 9.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7395 9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8886 10.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2981 9.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5586 8.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3086 6.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0586 5.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3086 4.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7181 3.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9786 2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8296 1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4200 1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9200 1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4200 1.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1595 3.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0796 0.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7286 1.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2181 3.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4095 7.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7981 9.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6386 11.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9895 10.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 -5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -6.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 -7.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5372 -8.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -7.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -9.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -10.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -11.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 -12.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5372 -13.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -12.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -11.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 -11.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 -10.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -14.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -14.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6168 -11.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6168 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6277 -0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1172 1.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5268 1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7872 2.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1968 3.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3458 2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0854 0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6758 0.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7554 1.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3458 4.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5268 4.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 3.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 3.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 4.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 3.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 2.9442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7967 0.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1475 -1.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 -1.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 -2.6623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7791 -5.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -6.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 -7.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -3.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 -2.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 0.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 2.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 2.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6107 4.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0958 3.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3458 -0.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5854 0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9044 2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0854 5.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5497 5.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 4.7046 0.0000 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 6 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 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 1 37 42 1 6 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 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 56 59 1 0 55 60 1 0 54 61 1 0 53 62 1 0 49 63 1 0 48 64 1 0 47 65 1 0 46 66 1 0 21 67 1 0 67 68 1 0 67 69 1 0 11 70 1 0 10 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 75 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 83 86 1 0 82 87 1 0 81 88 1 0 80 89 1 0 74 90 1 0 73 91 1 0 5 92 1 0 4 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 97100 1 0 96101 1 0 95102 1 0 3103 1 0 7 2 1 0 14 9 1 0 67 16 1 0 77 72 1 0 86 79 1 0 99 94 1 0 26 19 1 0 40 29 1 0 63 45 1 0 40 24 1 0 59 52 1 0 37 30 1 0 1104 1 0 1105 1 0 1106 1 0 2107 1 6 3108 1 1 4109 1 6 5110 1 6 6111 1 1 9112 1 1 10113 1 6 11114 1 6 12115 1 0 12116 1 0 14117 1 6 16118 1 1 17119 1 0 17120 1 0 18121 1 0 18122 1 0 20123 1 0 20124 1 0 20125 1 0 21126 1 1 22127 1 0 22128 1 0 23129 1 0 23130 1 0 25131 1 0 25132 1 0 25133 1 0 26134 1 1 27135 1 0 27136 1 0 28137 1 0 30138 1 1 31139 1 0 31140 1 0 33141 1 0 33142 1 0 33143 1 0 34144 1 0 34145 1 0 34146 1 0 35147 1 0 35148 1 0 36149 1 0 36150 1 0 38151 1 0 38152 1 0 39153 1 0 39154 1 0 41155 1 0 41156 1 0 41157 1 0 45158 1 1 46159 1 6 47160 1 1 48161 1 6 49162 1 1 50163 1 0 50164 1 0 52165 1 1 53166 1 6 54167 1 1 55168 1 6 56169 1 1 57170 1 0 57171 1 0 58172 1 0 60173 1 0 61174 1 0 62175 1 0 64176 1 0 65177 1 0 66178 1 0 68179 1 0 68180 1 0 68181 1 0 69182 1 0 69183 1 0 69184 1 0 70185 1 0 72186 1 6 73187 1 1 74188 1 6 75189 1 1 76190 1 0 76191 1 0 79192 1 6 80193 1 1 81194 1 6 82195 1 1 83196 1 6 84197 1 0 84198 1 0 85199 1 0 87200 1 0 88201 1 0 89202 1 0 90203 1 0 91204 1 0 92205 1 0 94206 1 6 95207 1 1 96208 1 6 97209 1 1 98210 1 0 98211 1 0 100212 1 0 101213 1 0 102214 1 0 103215 1 0 M END

Standard InCHIKey	NSLCVHDLSLUYOD-KNXOJWHPSA-N
Standard InCHI	InChI=1S/C69H112O34/c1-26-38(74)54(101-57-47(83)39(75)29(72)22-90-57)52(88)61(94-26)102-55-53(100-58-48(84)43(79)34(25-93-58)97-59-50(86)45(81)41(77)32(21-71)96-59)30(73)23-91-62(55)99-37-12-13-66(6)35(65(37,4)5)11-14-68(8)36(66)10-9-27-28-19-64(2,3)15-17-69(28,18-16-67(27,68)7)63(89)103-60-51(87)46(82)42(78)33(98-60)24-92-56-49(85)44(80)40(76)31(20-70)95-56/h9,26,28-62,70-88H,10-25H2,1-8H3/t26-,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+,56+,57-,58-,59-,60-,61-,62-,66-,67+,68+,69-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)C1(C)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1484.7	Volume:	1392.897 ? Van der Waals volume.
Dense:	1.066	LogP:	0.202 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.009 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.485 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	18.0	Rigid Bonds:	69.0
TPSA:	530.66 ? Topological Polar Surface Area.	H-Bond Acceptor:	34.0
H-Bond Donor:	19.0	Rings:	12.0
Heavy Atoms:	34.0

MedChem Properties

QED Drug-Likeness Score:	0.037	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.407	Fsp³:	0.957
MCE-18:	258.963 ? 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:	0.715	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:	0.425	Promiscuous compounds:	0.08

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.369	MDCK Permeability:	-5.124
Pgp-inhibitor:	0.0	Pgp-substrate:	0.612
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):	0.958
20% Bioavailability (F20%):	0.01	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	MRP1:	0.0
Plasma Protein Binding (PPB):	45.669%	Volume Distribution (VD):	-0.251
Fu:	27.31% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.002
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.747	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.02
HLM stability:	0.001 ? 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):

-1.67

Half-life (T1/2):

5.624

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.771	Drug-induced Liver Injury (DILI):	0.983
AMES Toxicity:	0.997	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.001	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.583	Drug-induced Nephrotoxicity:	0.998
Genotoxicity:	0.009	RPMI-8226 Immunitoxicity:	0.474
A549 Cytotoxicity:	0.98	Hek293 Cytotoxicity:	0.666
BCF:	1.578 ? 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:	3.775 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.359 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.4 ? 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
NPO2435	Cephalaria scoparia	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20384364]
NPO2435	Cephalaria scoparia	Species	Caprifoliaceae	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
MIC	8

Activity Type	# Activity
Organism	8

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
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	=	64.0	ug.mL-1	PMID[20384364]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	64.0	ug.mL-1	PMID[20384364]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	128.0	ug.mL-1	PMID[20384364]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	128.0	ug.mL-1	PMID[20384364]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64.0	ug.mL-1	PMID[20384364]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	64.0	ug.mL-1	PMID[20384364]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	32.0	ug.mL-1	PMID[20384364]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	32.0	ug.mL-1	PMID[20384364]

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 NPC481081 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	25539
0.1-0.2	20573
0.2-0.3	2497
0.3-0.4	674
0.4-0.5	324
0.5-0.6	81
0.6-0.7	77
0.7-0.8	0
0.8-0.85	10
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8584	High Similarity	NPC123199
0.8522	High Similarity	NPC481080
0.8407	Intermediate Similarity	NPC79643
0.8305	Intermediate Similarity	NPC41061
0.8305	Intermediate Similarity	NPC227551
0.825	Intermediate Similarity	NPC261506
0.825	Intermediate Similarity	NPC4328
0.8167	Intermediate Similarity	NPC236638
0.8167	Intermediate Similarity	NPC294453
0.8167	Intermediate Similarity	NPC305981
0.8053	Intermediate Similarity	NPC481078
0.8049	Intermediate Similarity	NPC250247
0.7748	Intermediate Similarity	NPC46665
0.7667	Intermediate Similarity	NPC488560
0.7661	Intermediate Similarity	NPC298034
0.7661	Intermediate Similarity	NPC71065
0.7642	Intermediate Similarity	NPC43550
0.7583	Intermediate Similarity	NPC475160
0.7583	Intermediate Similarity	NPC100639
0.7583	Intermediate Similarity	NPC473714
0.7581	Intermediate Similarity	NPC202828
0.7581	Intermediate Similarity	NPC119592
0.7541	Intermediate Similarity	NPC476068
0.7522	Intermediate Similarity	NPC63159
0.75	Intermediate Similarity	NPC135904
0.735	Intermediate Similarity	NPC295823
0.735	Intermediate Similarity	NPC174720
0.735	Intermediate Similarity	NPC475467
0.725	Intermediate Similarity	NPC60557
0.725	Intermediate Similarity	NPC475287
0.725	Intermediate Similarity	NPC67857
0.7222	Intermediate Similarity	NPC293330
0.72	Intermediate Similarity	NPC110633
0.7188	Intermediate Similarity	NPC70809
0.7182	Intermediate Similarity	NPC48499
0.7168	Intermediate Similarity	NPC263756
0.7132	Intermediate Similarity	NPC220160
0.7087	Intermediate Similarity	NPC65105
0.7031	Intermediate Similarity	NPC136768
0.7	Intermediate Similarity	NPC224381
0.7	Intermediate Similarity	NPC187290
0.6975	Remote Similarity	NPC481079
0.6957	Remote Similarity	NPC112352
0.6935	Remote Similarity	NPC155410
0.693	Remote Similarity	NPC295371
0.6903	Remote Similarity	NPC475516
0.687	Remote Similarity	NPC469946
0.6777	Remote Similarity	NPC241909
0.6724	Remote Similarity	NPC161674
0.6723	Remote Similarity	NPC475504
0.6719	Remote Similarity	NPC57484
0.6694	Remote Similarity	NPC76972
0.6694	Remote Similarity	NPC469782
0.6694	Remote Similarity	NPC204414
0.6667	Remote Similarity	NPC480422
0.6615	Remote Similarity	NPC258617
0.661	Remote Similarity	NPC117714
0.6583	Remote Similarity	NPC297263
0.6555	Remote Similarity	NPC10607
0.6533	Remote Similarity	NPC469778
0.6525	Remote Similarity	NPC223301
0.6525	Remote Similarity	NPC171544
0.6504	Remote Similarity	NPC80986
0.65	Remote Similarity	NPC475591
0.65	Remote Similarity	NPC236870
0.65	Remote Similarity	NPC68175
0.6489	Remote Similarity	NPC475514
0.6486	Remote Similarity	NPC469776
0.6484	Remote Similarity	NPC470218
0.6475	Remote Similarity	NPC104372
0.6467	Remote Similarity	NPC32723
0.6466	Remote Similarity	NPC302543
0.6452	Remote Similarity	NPC31838
0.6441	Remote Similarity	NPC213674
0.6424	Remote Similarity	NPC481323
0.6423	Remote Similarity	NPC301449
0.6423	Remote Similarity	NPC601290
0.6417	Remote Similarity	NPC473459
0.6397	Remote Similarity	NPC480417
0.6346	Remote Similarity	NPC295941
0.634	Remote Similarity	NPC135334
0.6328	Remote Similarity	NPC165204
0.6299	Remote Similarity	NPC481324
0.6279	Remote Similarity	NPC219180
0.6261	Remote Similarity	NPC90856
0.6241	Remote Similarity	NPC475368
0.623	Remote Similarity	NPC148417
0.6207	Remote Similarity	NPC29069
0.6198	Remote Similarity	NPC30735
0.6186	Remote Similarity	NPC235405
0.6165	Remote Similarity	NPC13998
0.6143	Remote Similarity	NPC33012
0.6138	Remote Similarity	NPC472268
0.6136	Remote Similarity	NPC85154
0.6134	Remote Similarity	NPC249848
0.6134	Remote Similarity	NPC107966
0.6124	Remote Similarity	NPC192600
0.6107	Remote Similarity	NPC191827
0.6098	Remote Similarity	NPC235438
0.608	Remote Similarity	NPC114484
0.6071	Remote Similarity	NPC8524
0.6069	Remote Similarity	NPC297950
0.6066	Remote Similarity	NPC104071
0.6063	Remote Similarity	NPC36831
0.6053	Remote Similarity	NPC472269
0.6053	Remote Similarity	NPC469775
0.6051	Remote Similarity	NPC469777
0.6048	Remote Similarity	NPC222580
0.6043	Remote Similarity	NPC102505
0.6043	Remote Similarity	NPC488514
0.6039	Remote Similarity	NPC469774
0.6016	Remote Similarity	NPC251768
0.6016	Remote Similarity	NPC159309
0.6016	Remote Similarity	NPC102439
0.6016	Remote Similarity	NPC480475
0.6016	Remote Similarity	NPC86222
0.6	Remote Similarity	NPC473373
0.6	Remote Similarity	NPC128925
0.5985	Remote Similarity	NPC309223
0.5983	Remote Similarity	NPC214484
0.5956	Remote Similarity	NPC161717
0.595	Remote Similarity	NPC39211
0.5938	Remote Similarity	NPC469772
0.5935	Remote Similarity	NPC30289
0.5924	Remote Similarity	NPC100925
0.5923	Remote Similarity	NPC268184
0.5909	Remote Similarity	NPC166422
0.5868	Remote Similarity	NPC173583
0.5868	Remote Similarity	NPC150400
0.5865	Remote Similarity	NPC283417
0.5865	Remote Similarity	NPC200049
0.5864	Remote Similarity	NPC469773
0.5854	Remote Similarity	NPC192791
0.5827	Remote Similarity	NPC281148
0.5814	Remote Similarity	NPC104137
0.5814	Remote Similarity	NPC26626
0.5809	Remote Similarity	NPC480418
0.5806	Remote Similarity	NPC160415
0.5794	Remote Similarity	NPC609763
0.5746	Remote Similarity	NPC471550
0.5738	Remote Similarity	NPC58448
0.5714	Remote Similarity	NPC471384
0.5714	Remote Similarity	NPC204458
0.5693	Remote Similarity	NPC286457
0.5672	Remote Similarity	NPC251263
0.5672	Remote Similarity	NPC480419
0.5667	Remote Similarity	NPC1046
0.5667	Remote Similarity	NPC78046
0.5662	Remote Similarity	NPC4749
0.5659	Remote Similarity	NPC324875
0.5659	Remote Similarity	NPC292677
0.5646	Remote Similarity	NPC489208
0.5635	Remote Similarity	NPC40775
0.5635	Remote Similarity	NPC164389
0.5635	Remote Similarity	NPC488526
0.5615	Remote Similarity	NPC480473
0.5615	Remote Similarity	NPC480474
0.5577	Remote Similarity	NPC23020
0.5565	Remote Similarity	NPC157868
0.5556	Remote Similarity	NPC475584
0.5556	Remote Similarity	NPC475152
0.5556	Remote Similarity	NPC309714
0.554	Remote Similarity	NPC470876
0.553	Remote Similarity	NPC11242
0.5526	Remote Similarity	NPC475394
0.5522	Remote Similarity	NPC123522
0.552	Remote Similarity	NPC473343
0.5507	Remote Similarity	NPC21691
0.55	Remote Similarity	NPC471385
0.5496	Remote Similarity	NPC96641
0.5496	Remote Similarity	NPC163183
0.5481	Remote Similarity	NPC475899
0.5481	Remote Similarity	NPC323341
0.5474	Remote Similarity	NPC54636
0.5469	Remote Similarity	NPC470515
0.5462	Remote Similarity	NPC256798
0.5455	Remote Similarity	NPC475486
0.5431	Remote Similarity	NPC237503
0.5426	Remote Similarity	NPC481082
0.5426	Remote Similarity	NPC164419
0.5425	Remote Similarity	NPC45606
0.5414	Remote Similarity	NPC75287
0.5391	Remote Similarity	NPC167383
0.5391	Remote Similarity	NPC173859
0.5391	Remote Similarity	NPC148603
0.5385	Remote Similarity	NPC79718
0.5375	Remote Similarity	NPC472270
0.5375	Remote Similarity	NPC112492
0.5368	Remote Similarity	NPC470911
0.5354	Remote Similarity	NPC256133
0.535	Remote Similarity	NPC485563
0.5342	Remote Similarity	NPC489209
0.5317	Remote Similarity	NPC470512
0.5312	Remote Similarity	NPC109588
0.529	Remote Similarity	NPC220838
0.528	Remote Similarity	NPC139894
0.5276	Remote Similarity	NPC76497
0.527	Remote Similarity	NPC477464
0.5259	Remote Similarity	NPC185466

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC481081 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7816
0.1-0.2	1285
0.2-0.3	44
0.3-0.4	5
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