NPASS Compound

Natural Product: NPC488211

Natural Product ID	NPC488211
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	MMMZJRSSAYYFCV-XKDSDTHDSA-N
IUPAC Name	n.a.
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 152160 0 0 0 0 0 0 0 0999 V2000 -10.8565 -2.6075 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0902 -2.7313 0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4393 -3.9222 -0.5467 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0621 -3.6281 -1.0074 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4736 -2.3289 -0.5254 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4512 -1.2018 -0.5004 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7670 -1.5879 -0.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1647 -0.2460 -1.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9207 0.9998 -0.9353 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8496 1.9929 -1.5926 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1775 3.3233 -1.6857 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9876 3.2079 -2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3863 1.9550 -2.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4892 1.4007 -1.2971 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9955 2.3188 -0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8651 1.8497 0.3033 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2885 1.5961 1.7424 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5459 2.5452 2.6308 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4379 3.9207 2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9774 4.0051 0.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6857 2.7686 0.1833 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5899 2.1838 0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 1.9894 -0.1431 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4220 2.8755 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 2.3627 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 0.8769 0.7215 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4499 0.8389 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 0.1897 -0.2797 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5197 -1.2747 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 -1.3350 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 -0.8753 0.2434 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7299 -1.8883 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 0.5132 0.5944 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2885 0.9140 1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 0.6734 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -0.1396 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6860 -0.1926 0.4850 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2325 0.9041 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7314 1.0022 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4785 1.6918 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8804 1.8545 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3124 -0.3681 0.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4800 -1.3727 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 -1.5667 0.1629 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2698 -2.4179 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 -2.3603 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -0.9464 -0.2207 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3017 -0.5868 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6051 -2.3431 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7497 -2.8189 1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -2.5466 2.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6856 -0.4635 -0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5835 -0.7448 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1226 -0.9171 2.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0388 -0.8457 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5408 -0.6671 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9567 -0.7445 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9206 -1.0172 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2774 -1.0885 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6915 -0.8857 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7432 -0.6114 -2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4121 -0.5449 -2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 0.5383 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 -0.2745 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 0.0610 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2780 2.6714 3.8308 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1131 0.2681 2.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0886 4.2831 -2.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0880 2.0447 -0.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8002 -2.4430 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2141 -4.6595 -0.5926 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2530 -4.3869 -1.5874 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0977 -3.3756 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5874 -1.5885 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7713 -2.8782 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2058 -2.8642 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4274 -4.7394 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0669 -3.6677 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6785 -2.0599 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3828 -0.6941 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0203 0.9970 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0456 1.6141 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8961 3.6421 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2596 3.4740 -3.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2255 3.9544 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8138 0.5142 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5944 0.8321 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3895 1.8014 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5327 2.1656 2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3942 4.5027 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 4.4770 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 2.9284 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 2.4045 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 3.8280 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 3.2775 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 2.9915 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 2.4045 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 1.3891 2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 1.4421 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 -0.1422 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 0.6146 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -1.8888 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 -1.6488 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -0.5899 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 -2.3592 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 -1.7731 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 -2.8989 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 -1.9105 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 1.1530 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 0.3057 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 1.9723 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 1.2665 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 0.0651 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 1.8442 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 0.7794 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0309 1.5552 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5598 2.7862 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5456 1.3245 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8835 2.3238 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 2.6116 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8489 1.1214 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1287 -0.5599 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0275 -2.3562 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 -1.0965 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 -2.2737 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 -3.4949 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 -2.7317 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 -3.0532 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 -0.5872 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 0.3601 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -1.4328 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 -2.7474 3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6868 -1.0661 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8594 -0.4397 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6625 -1.1844 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0280 -1.3026 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7600 -0.9467 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0923 -0.4559 -3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6685 -0.3305 -2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 0.4087 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9003 -0.7932 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 -1.0933 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6421 0.7097 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 0.2505 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 -0.9719 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9737 3.3765 3.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 -0.2797 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0026 4.0706 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6020 1.2230 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1552 -3.1913 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4811 -5.4809 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0647 -4.8539 -1.2176 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 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 1 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 6 44 49 1 1 49 50 2 0 49 51 1 0 42 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 28 63 1 0 63 64 1 0 63 65 1 0 18 66 1 0 17 67 1 0 11 68 1 0 10 69 1 0 5 70 1 0 4 71 1 0 3 72 1 0 7 2 1 0 14 9 1 0 21 16 1 0 63 23 1 0 33 26 1 0 47 36 1 0 62 57 1 0 47 31 1 0 44 37 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 1 3 77 1 1 4 78 1 6 5 79 1 6 6 80 1 1 9 81 1 1 10 82 1 6 11 83 1 1 12 84 1 0 12 85 1 0 14 86 1 6 16 87 1 6 17 88 1 6 18 89 1 1 19 90 1 0 19 91 1 0 21 92 1 6 23 93 1 6 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 27 98 1 0 27 99 1 0 27100 1 0 28101 1 6 29102 1 0 29103 1 0 30104 1 0 30105 1 0 32106 1 0 32107 1 0 32108 1 0 33109 1 6 34110 1 0 34111 1 0 35112 1 0 37113 1 1 38114 1 0 38115 1 0 40116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 41121 1 0 42122 1 1 43123 1 0 43124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 48129 1 0 48130 1 0 48131 1 0 51132 1 0 55133 1 0 56134 1 0 58135 1 0 59136 1 0 60137 1 0 61138 1 0 62139 1 0 64140 1 0 64141 1 0 64142 1 0 65143 1 0 65144 1 0 65145 1 0 66146 1 0 67147 1 0 68148 1 0 69149 1 0 70150 1 0 71151 1 0 72152 1 0 M END

Standard InCHIKey	MMMZJRSSAYYFCV-XKDSDTHDSA-N
Standard InCHI	InChI=1S/C55H80O17/c1-28-39(59)42(62)43(63)46(68-28)71-45-41(61)33(57)27-67-48(45)72-44-40(60)32(56)26-66-47(44)70-36-19-20-52(6)34(51(36,4)5)18-21-54(8)35(52)16-15-30-31-24-50(2,3)37(25-55(31,49(64)65)23-22-53(30,54)7)69-38(58)17-14-29-12-10-9-11-13-29/h9-15,17,28,31-37,39-48,56-57,59-63H,16,18-27H2,1-8H3,(H,64,65)/b17-14+/t28-,31+,32-,33-,34+,35-,36+,37-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48+,52+,53-,54-,55-/m1/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]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)[C@@H](C[C@@]4(CC[C@@]32C)C(=O)O)OC(=O)/C=C/c2ccccc2)C1(C)C)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1012.54	Volume:	1013.806 ? Van der Waals volume.
Dense:	0.999	LogP:	2.955 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.199 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.976 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	53.0
TPSA:	260.59 ? Topological Polar Surface Area.	H-Bond Acceptor:	17.0
H-Bond Donor:	8.0	Rings:	9.0
Heavy Atoms:	17.0

MedChem Properties

QED Drug-Likeness Score:	0.071	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.471	Fsp³:	0.782
MCE-18:	248.857 ? 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:	0.985	Fluc inhibitor:	0.307 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.089 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.078 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.102	Promiscuous compounds:	0.015

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.686	MDCK Permeability:	-5.173
Pgp-inhibitor:	0.0	Pgp-substrate:	0.004
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):	0.001
20% Bioavailability (F20%):	0.132	30% Bioavailability (F30%):	0.498
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.018
Plasma Protein Binding (PPB):	81.319%	Volume Distribution (VD):	-0.548
Fu:	13.519% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.544

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:	0.891	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.0 ? 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):

-0.018

Half-life (T1/2):

3.232

ADMET: Toxicity

hERG Blockers:	0.052	hERG Blockers (10um):	0.053
Human Hepatotoxicity (H-HT):	0.591	Drug-induced Liver Injury (DILI):	0.961
AMES Toxicity:	0.531	Rat Oral Acute Toxicity:	0.006
Maximum Recommended Daily Dose:	0.111	Skin Sensitization:	1.0
Carcinogencity:	0.016	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.004
Drug-induced Neurotoxicity:	0.002	Ototoxicity:	0.993
Hematotoxicity:	0.185	Drug-induced Nephrotoxicity:	0.995
Genotoxicity:	0.334	RPMI-8226 Immunitoxicity:	0.166
A549 Cytotoxicity:	0.153	Hek293 Cytotoxicity:	0.384
BCF:	1.065 ? 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:	4.196 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.143 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.211 ? 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
NPO28138	Burkea africana	Species	Fabaceae	Eukaryota	Bark	n.a.	n.a.	PMID[29394063]
NPO28138	Burkea africana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28138	Burkea africana	Species	Fabaceae	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	2
Ratio CC50/IC50	2
CC50	1

Activity Type	# Activity
Cell line	1
Organism	2
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
NPT616	Cell line	MDCK	Canis lupus familiaris	CC50	=	1500.0	nM	PMID[29394063]
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	IC50	=	50.0	nM	PMID[29394063]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	270.0	nM	PMID[29394063]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	31.0	n.a.	PMID[29394063]
NPT2	Others	Unspecified	n.a.	Ratio CC50/IC50	=	6.0	n.a.	PMID[29394063]

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 NPC488211 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	14081
0.1-0.2	30844
0.2-0.3	3747
0.3-0.4	809
0.4-0.5	300
0.5-0.6	52
0.6-0.7	11
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9286	High Similarity	NPC488212
0.775	Intermediate Similarity	NPC111466
0.7323	Intermediate Similarity	NPC488210
0.7273	Intermediate Similarity	NPC40085
0.7164	Intermediate Similarity	NPC264270
0.7064	Intermediate Similarity	NPC56713
0.6667	Remote Similarity	NPC120667
0.6667	Remote Similarity	NPC278272
0.6636	Remote Similarity	NPC488215
0.646	Remote Similarity	NPC174679
0.646	Remote Similarity	NPC279554
0.6404	Remote Similarity	NPC127056
0.6228	Remote Similarity	NPC488214
0.6148	Remote Similarity	NPC324875
0.6148	Remote Similarity	NPC292677
0.6033	Remote Similarity	NPC481082
0.6033	Remote Similarity	NPC164419
0.5902	Remote Similarity	NPC257468
0.5897	Remote Similarity	NPC25605
0.5897	Remote Similarity	NPC59804
0.5868	Remote Similarity	NPC104400
0.5868	Remote Similarity	NPC10320
0.5769	Remote Similarity	NPC219180
0.5769	Remote Similarity	NPC251263
0.5704	Remote Similarity	NPC161717
0.5702	Remote Similarity	NPC469945
0.569	Remote Similarity	NPC171007
0.569	Remote Similarity	NPC190849
0.568	Remote Similarity	NPC276093
0.562	Remote Similarity	NPC80843
0.5614	Remote Similarity	NPC485587
0.5537	Remote Similarity	NPC488561
0.5508	Remote Similarity	NPC164194
0.5504	Remote Similarity	NPC280941
0.5504	Remote Similarity	NPC235772
0.55	Remote Similarity	NPC475296
0.544	Remote Similarity	NPC139044
0.544	Remote Similarity	NPC471383
0.5435	Remote Similarity	NPC329657
0.5426	Remote Similarity	NPC475486
0.5417	Remote Similarity	NPC12288
0.5414	Remote Similarity	NPC166422
0.5391	Remote Similarity	NPC323359
0.5372	Remote Similarity	NPC474589
0.5351	Remote Similarity	NPC283849
0.5338	Remote Similarity	NPC133818
0.5328	Remote Similarity	NPC114441
0.5289	Remote Similarity	NPC172311
0.5285	Remote Similarity	NPC472949
0.5285	Remote Similarity	NPC610795
0.528	Remote Similarity	NPC160415
0.528	Remote Similarity	NPC114304
0.525	Remote Similarity	NPC22676
0.5234	Remote Similarity	NPC79718
0.5231	Remote Similarity	NPC488564
0.5217	Remote Similarity	NPC606107
0.52	Remote Similarity	NPC112352
0.5164	Remote Similarity	NPC605663
0.5156	Remote Similarity	NPC73829
0.5127	Remote Similarity	NPC482013
0.512	Remote Similarity	NPC22956
0.5116	Remote Similarity	NPC488515
0.5116	Remote Similarity	NPC484832
0.5111	Remote Similarity	NPC471384
0.5109	Remote Similarity	NPC54636
0.5081	Remote Similarity	NPC109079
0.5042	Remote Similarity	NPC173569
0.5038	Remote Similarity	NPC62725
0.5038	Remote Similarity	NPC218954

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488211 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3858
0.1-0.2	5230
0.2-0.3	58
0.3-0.4	4
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