NPASS Compound

Natural Product: NPC470866

Natural Product ID	NPC470866
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	22-O-Methyl-Capsicoside D
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2271375
PubChem CID	76316014
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 202212 0 0 0 0 0 0 0 0999 V2000 -4.5512 3.3033 2.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 2.4494 2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2449 1.6796 1.0610 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1228 0.8786 1.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -0.1525 0.3278 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7579 -0.5817 0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 -0.3280 -0.8598 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9022 0.7946 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 0.4602 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 -0.8832 0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1015 -1.3125 -1.3261 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6141 -1.5191 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 -2.5449 -1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 -2.1645 -2.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8089 -1.9151 -0.6611 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1152 -0.6770 -0.1092 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7439 -0.2177 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2284 -0.0897 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -1.3082 0.5809 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2373 -1.5120 -0.7909 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1857 -2.4365 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 -1.6209 -1.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3148 -1.1957 0.2331 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1861 -2.1360 0.9670 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9423 -1.4079 2.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1376 -2.7217 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6132 -2.3041 -1.3424 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0515 -4.0544 -0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5808 -4.9404 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4712 -2.1161 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5742 -2.4429 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8716 -1.6977 -0.5366 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6721 -0.2327 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9005 0.3941 -0.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8249 1.7707 -0.3179 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7528 2.2329 -1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3990 3.3922 -0.8709 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4365 3.6727 -1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3143 2.6029 -2.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1353 3.3449 0.4358 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5529 2.3194 1.3838 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0708 2.2611 1.0971 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5536 3.5395 1.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1980 1.1167 1.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9949 4.6071 1.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9509 -2.1977 -1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 -2.4693 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -1.8551 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 -1.2293 0.8416 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2812 -0.5761 1.3170 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4066 0.8124 0.6623 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5504 1.4070 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5115 1.6718 0.1854 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5249 3.0625 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7097 3.4432 -0.6495 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5785 4.8155 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7965 5.1072 -1.8913 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8787 3.3980 0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8485 2.1047 1.0559 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8250 1.1254 0.5719 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4173 0.2337 -0.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4746 -1.0764 0.1776 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7488 -1.8609 -0.6225 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2421 -2.4974 -1.6911 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1936 -1.6046 -2.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8993 -0.4234 -2.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6153 -3.0561 -1.5198 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5210 -2.1460 -0.7755 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8719 -1.4873 0.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9988 -2.3048 1.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0569 -1.1999 -1.6651 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4408 -1.3227 -1.8122 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8497 -1.7211 -3.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0153 -0.7579 -4.0066 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.2455 -1.1386 -5.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8907 -1.2645 -4.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5180 0.6041 -3.5597 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.1735 0.9967 -2.2481 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.2215 -0.1604 -1.3188 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.5205 -0.5815 -1.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4294 2.0368 -1.7046 O 0 0 0 0 0 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0.0729 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 1.6701 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 1.1082 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 0.4464 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 1.2888 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 -0.4903 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 -1.7326 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -2.4653 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 -2.7711 -2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -3.3940 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2933 -1.1803 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 -2.9609 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -2.8032 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 0.1340 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 -0.7832 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3579 0.8321 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5035 0.7869 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5540 0.1224 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 -0.5355 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 -2.4943 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 -3.4072 -0.9305 H 0 0 0 0 0 0 0 0 0 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2.2241 -2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2100 3.0908 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6787 2.6364 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5597 1.6193 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5763 3.4248 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6248 0.3401 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5308 5.2895 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5001 -2.4332 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3521 -3.1380 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7835 -1.4680 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1164 -2.2623 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5034 -2.4501 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7696 -3.4464 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 -1.3119 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -2.6991 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 -2.3456 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -1.6615 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1419 -1.1658 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4209 0.6967 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1526 1.2545 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8919 2.7220 -1.4691 H 0 0 0 0 0 0 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0 0 0 -11.4150 0.6306 -3.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1920 1.4307 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7669 0.1455 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8600 -0.0591 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9346 2.5417 -2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4991 2.4189 -4.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4701 -4.5312 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6163 1.6179 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1879 2.0259 3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2015 3.6152 4.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8917 3.0047 6.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0302 0.3819 6.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5495 0.6325 4.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2511 -0.1533 4.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8644 2.9037 6.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8507 2.0041 6.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4073 4.4010 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 -0.7148 3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 -2.8413 -0.1143 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 11 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 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 26 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 36 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 40 45 1 0 32 46 1 0 19 47 1 1 10 48 1 1 5 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 55 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 64 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 68 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 74 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 78 81 1 0 77 82 1 0 67 83 1 0 59 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 89 92 1 0 88 93 1 0 58 94 1 0 50 95 1 0 49 96 1 0 51 3 1 0 60 53 1 0 69 62 1 0 79 72 1 0 90 85 1 0 12 7 1 0 20 15 1 0 27 22 1 0 42 35 1 0 16 10 1 0 23 19 1 0 1 97 1 0 2 98 1 0 2 99 1 0 3100 1 6 5101 1 6 7102 1 6 8103 1 0 8104 1 0 9105 1 0 9106 1 0 11107 1 6 12108 1 0 12109 1 0 13110 1 0 13111 1 0 14112 1 0 14113 1 0 15114 1 1 16115 1 6 17116 1 0 17117 1 0 18118 1 0 18119 1 0 20120 1 6 21121 1 0 21122 1 0 22123 1 6 23124 1 6 24125 1 1 25126 1 0 25127 1 0 25128 1 0 29129 1 0 29130 1 0 29131 1 0 30132 1 0 30133 1 0 31134 1 0 31135 1 0 32136 1 1 33137 1 0 33138 1 0 35139 1 6 37140 1 1 38141 1 0 38142 1 0 39143 1 0 40144 1 6 41145 1 1 42146 1 1 43147 1 0 44148 1 0 45149 1 0 46150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 47155 1 0 48156 1 0 48157 1 0 48158 1 0 49159 1 1 50160 1 6 51161 1 6 53162 1 6 55163 1 6 56164 1 0 56165 1 0 57166 1 0 58167 1 1 59168 1 1 60169 1 1 62170 1 1 64171 1 6 65172 1 0 65173 1 0 66174 1 0 67175 1 6 68176 1 1 69177 1 1 70178 1 0 72179 1 1 74180 1 6 75181 1 0 75182 1 0 76183 1 0 77184 1 1 78185 1 6 79186 1 1 80187 1 0 81188 1 0 82189 1 0 83190 1 0 85191 1 6 87192 1 0 87193 1 0 88194 1 1 89195 1 1 90196 1 1 91197 1 0 92198 1 0 93199 1 0 94200 1 0 95201 1 0 96202 1 0 M END

Standard InCHIKey	BOGJTFPGODXYAG-UPIICVHQSA-N
Standard InCHI	InChI=1S/C63H106O33/c1-23(21-84-55-47(79)43(75)39(71)32(16-64)87-55)8-13-63(83-5)24(2)37-31(96-63)15-29-27-7-6-25-14-26(9-11-61(25,3)28(27)10-12-62(29,37)4)86-57-49(81)45(77)51(36(20-68)91-57)92-60-54(53(42(74)35(19-67)90-60)94-56-46(78)38(70)30(69)22-85-56)95-59-50(82)52(41(73)34(18-66)89-59)93-58-48(80)44(76)40(72)33(17-65)88-58/h23-60,64-82H,6-22H2,1-5H3/t23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56+,57-,58+,59+,60+,61+,62+,63?/m1/s1
SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(OC)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1390.66	Volume:	1294.16 ? Van der Waals volume.
Dense:	1.075	LogP:	-0.277 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.614 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.5 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	22.0	Rigid Bonds:	60.0
TPSA:	513.59 ? Topological Polar Surface Area.	H-Bond Acceptor:	33.0
H-Bond Donor:	19.0	Rings:	11.0
Heavy Atoms:	33.0

MedChem Properties

QED Drug-Likeness Score:	0.045	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.77	Fsp³:	1.0
MCE-18:	222.222 ? 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:	0.584	Fluc inhibitor:	0.306 ? 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:	0.489	Promiscuous compounds:	0.035

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.447	MDCK Permeability:	-5.007
Pgp-inhibitor:	0.0	Pgp-substrate:	0.969
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):	0.979
20% Bioavailability (F20%):	0.072	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.0
Plasma Protein Binding (PPB):	24.574%	Volume Distribution (VD):	-0.41
Fu:	51.212% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
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:	0.001
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.22
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):

-1.324

Half-life (T1/2):

4.213

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.78	Drug-induced Liver Injury (DILI):	0.987
AMES Toxicity:	0.998	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.013	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.947	Drug-induced Nephrotoxicity:	0.996
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.252
A549 Cytotoxicity:	0.996	Hek293 Cytotoxicity:	0.867
BCF:	1.152 ? 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:	3.341 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.604 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.616 ? 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
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1007/BF00232372]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	Granola: the 1999 growing season	DOI[10.1016/S0956-7135(03)00077-X]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	seeds	n.a.	n.a.	PMID[12105963]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[2831703]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[FooDB]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[Phenol-Explorer]

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	15

Activity Type	# Activity
Organism	15

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
NPT4127	Organism	Pseudomonas stutzeri	Pseudomonas stutzeri	MIC	>	1000.0	ug.mL-1	PMID[22088956]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	1000.0	ug.mL-1	PMID[19012394]
NPT1825	Organism	Lactobacillus plantarum	Lactobacillus plantarum	MIC	=	1000.0	ug.mL-1	PMID[22951040]
NPT4130	Organism	Lactobacillus rhamnosus	Lactobacillus rhamnosus	MIC	=	1000.0	ug.mL-1	PMID[22088956]
NPT4131	Organism	Bacillus licheniformis DSM 13=ATCC 14580	Bacillus licheniformis DSM 13=ATCC 14580	MIC	>	1000.0	ug.mL-1	PMID[14613312]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	1000.0	ug.mL-1	PMID[18990572]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	1000.0	ug.mL-1	PubChem BioAssay data set
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	1000.0	ug.mL-1	PMID[9784153]
NPT4128	Organism	Lactobacillus fermentum	Lactobacillus fermentum	MIC	=	1000.0	ug.mL-1	PMID[22088956]
NPT4129	Organism	Lactobacillus casei	Lactobacillus casei	MIC	=	1000.0	ug.mL-1	PMID[15387639]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	1000.0	ug.mL-1	PMID[18271552]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	MIC	>	1000.0	ug.mL-1	PMID[7769398]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	1000.0	ug.mL-1	PMID[18990572]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	1000.0	ug.mL-1	PMID[22088956]

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 NPC470866 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	30210
0.1-0.2	16836
0.2-0.3	2165
0.3-0.4	438
0.4-0.5	88
0.5-0.6	49
0.6-0.7	41
0.7-0.8	0
0.8-0.85	4
0.85-0.9	1
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9505	High Similarity	NPC470864
0.9307	High Similarity	NPC116756
0.9135	High Similarity	NPC132080
0.8846	High Similarity	NPC232037
0.8462	Intermediate Similarity	NPC97700
0.8462	Intermediate Similarity	NPC184617
0.8462	Intermediate Similarity	NPC30856
0.8165	Intermediate Similarity	NPC470862
0.7982	Intermediate Similarity	NPC232611
0.7913	Intermediate Similarity	NPC220836
0.789	Intermediate Similarity	NPC475625
0.7838	Intermediate Similarity	NPC476112
0.7838	Intermediate Similarity	NPC307534
0.7768	Intermediate Similarity	NPC84111
0.7768	Intermediate Similarity	NPC287483
0.7768	Intermediate Similarity	NPC470865
0.7714	Intermediate Similarity	NPC475351
0.7652	Intermediate Similarity	NPC94086
0.7652	Intermediate Similarity	NPC473817
0.7647	Intermediate Similarity	NPC263359
0.7321	Intermediate Similarity	NPC470863
0.7304	Intermediate Similarity	NPC233433
0.7232	Intermediate Similarity	NPC115165
0.7143	Intermediate Similarity	NPC98018
0.7143	Intermediate Similarity	NPC284104
0.7143	Intermediate Similarity	NPC103616
0.7115	Intermediate Similarity	NPC250393
0.7048	Intermediate Similarity	NPC206003
0.7048	Intermediate Similarity	NPC473610
0.6975	Remote Similarity	NPC470867
0.6967	Remote Similarity	NPC210569
0.6964	Remote Similarity	NPC51172
0.6964	Remote Similarity	NPC49032
0.6923	Remote Similarity	NPC234352
0.6885	Remote Similarity	NPC273002
0.6827	Remote Similarity	NPC325828
0.6742	Remote Similarity	NPC481189
0.6697	Remote Similarity	NPC107962
0.6696	Remote Similarity	NPC473601
0.6692	Remote Similarity	NPC329727
0.6667	Remote Similarity	NPC473505
0.6667	Remote Similarity	NPC473518
0.6667	Remote Similarity	NPC330026
0.6641	Remote Similarity	NPC329807
0.6638	Remote Similarity	NPC475319
0.6557	Remote Similarity	NPC262050
0.6535	Remote Similarity	NPC305771
0.6535	Remote Similarity	NPC94072
0.6535	Remote Similarity	NPC169816
0.65	Remote Similarity	NPC83137
0.6491	Remote Similarity	NPC475643
0.6462	Remote Similarity	NPC481190
0.6393	Remote Similarity	NPC31896
0.6387	Remote Similarity	NPC309278
0.6339	Remote Similarity	NPC125324
0.6311	Remote Similarity	NPC92297
0.6299	Remote Similarity	NPC15918
0.6279	Remote Similarity	NPC244431
0.625	Remote Similarity	NPC470861
0.6216	Remote Similarity	NPC107188
0.6186	Remote Similarity	NPC128572
0.6083	Remote Similarity	NPC51520
0.6083	Remote Similarity	NPC303069
0.6058	Remote Similarity	NPC329820
0.6055	Remote Similarity	NPC177834
0.605	Remote Similarity	NPC151134
0.6048	Remote Similarity	NPC477811
0.6047	Remote Similarity	NPC79900
0.6016	Remote Similarity	NPC108072
0.6016	Remote Similarity	NPC92710
0.5952	Remote Similarity	NPC232054
0.5938	Remote Similarity	NPC248202
0.5932	Remote Similarity	NPC485603
0.5913	Remote Similarity	NPC6295
0.5909	Remote Similarity	NPC297348
0.5909	Remote Similarity	NPC249204
0.5909	Remote Similarity	NPC48339
0.5909	Remote Similarity	NPC141769
0.5909	Remote Similarity	NPC477547
0.5833	Remote Similarity	NPC471464
0.5814	Remote Similarity	NPC480556
0.5812	Remote Similarity	NPC160426
0.5789	Remote Similarity	NPC211354
0.5785	Remote Similarity	NPC485604
0.5758	Remote Similarity	NPC208832
0.575	Remote Similarity	NPC92890
0.5669	Remote Similarity	NPC256983
0.5664	Remote Similarity	NPC477451
0.5652	Remote Similarity	NPC19400
0.5649	Remote Similarity	NPC477807
0.563	Remote Similarity	NPC485605
0.5574	Remote Similarity	NPC300557
0.5556	Remote Similarity	NPC194207
0.5556	Remote Similarity	NPC22779
0.5522	Remote Similarity	NPC32707
0.547	Remote Similarity	NPC264101
0.5426	Remote Similarity	NPC480553
0.541	Remote Similarity	NPC602423
0.5379	Remote Similarity	NPC190939
0.5366	Remote Similarity	NPC477809
0.5289	Remote Similarity	NPC14704
0.5271	Remote Similarity	NPC480554
0.5259	Remote Similarity	NPC477808
0.5238	Remote Similarity	NPC308459
0.5203	Remote Similarity	NPC202898
0.52	Remote Similarity	NPC6806
0.5167	Remote Similarity	NPC215408
0.5154	Remote Similarity	NPC218571
0.5154	Remote Similarity	NPC487615
0.5124	Remote Similarity	NPC470432
0.5124	Remote Similarity	NPC230507
0.5116	Remote Similarity	NPC475333
0.5116	Remote Similarity	NPC224098
0.5116	Remote Similarity	NPC208383
0.5082	Remote Similarity	NPC195297
0.5043	Remote Similarity	NPC294686
0.5043	Remote Similarity	NPC291203
0.5043	Remote Similarity	NPC485594
0.5043	Remote Similarity	NPC217205

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470866 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8024
0.1-0.2	1067
0.2-0.3	50
0.3-0.4	6
0.4-0.5	1
0.5-0.6	1
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
0.6827	Remote Similarity	NPD8171	Phase 2
0.5913	Remote Similarity	NPD8170	Phase 2

Bioactivity similarity

Similar Natural Products in NPASS

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data