NPASS Compound

Natural Product: NPC482521

Natural Product ID	NPC482521
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	UYBJDEJISDOBSX-ISZOUKDZSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	122194859
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001111] Flavonoid glycosides [CHEMONTID:0001583] Flavonoid O-glycosides [CHEMONTID:0003531] Flavonoid-3-O-glycosides

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 151159 0 0 0 0 0 0 0 0999 V2000 13.2147 -0.4348 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9600 0.3983 -1.4749 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3401 1.8325 -1.2622 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2229 2.8082 -1.5636 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3422 2.3613 -2.6819 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1943 0.8531 -2.7470 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5419 0.3616 -1.6189 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 -0.2059 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5620 -0.7786 -0.8856 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3386 -1.7958 -0.0940 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9538 -3.2103 -0.3111 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4474 -3.4277 -0.5320 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7896 -2.1383 -0.3352 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3649 -1.2904 -1.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 -2.0104 -0.5874 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -1.0061 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 0.1572 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 0.2042 -1.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 1.2242 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 2.3746 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 3.4195 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 3.3488 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 2.2214 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 2.1302 2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 2.4461 3.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 2.3698 4.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 1.9820 5.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 1.6721 4.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 1.7475 2.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 1.4363 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 0.0890 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 -0.1264 0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 0.7217 -0.7855 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5555 0.0687 -2.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8048 -0.7897 -2.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7319 -0.4016 -1.1398 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7383 1.0932 -1.0406 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9204 1.5972 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1165 1.0384 -0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2073 1.5120 -0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1250 2.2842 -0.9549 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2753 2.8516 -0.1863 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1105 2.5330 1.2756 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8478 1.0738 1.5254 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3350 0.9290 2.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9040 0.5256 0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3190 2.8368 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4574 4.2129 -0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3881 3.3261 -1.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 1.6239 -0.6125 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0478 -0.8256 -1.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6912 -1.7268 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0411 -2.1117 0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0398 -2.2333 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7978 -1.8997 -1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1344 -2.3959 -2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8186 -1.9615 -3.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1046 -2.3947 -3.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7253 -3.2947 -2.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0554 -3.7429 -1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7567 -3.2827 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6220 -4.6360 -0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0206 -3.7304 -2.9646 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 -2.1107 -2.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 1.0865 -3.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 1.8953 6.4973 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 2.6807 5.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 1.1717 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 0.0873 1.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 -0.9923 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 -2.1192 1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -1.9014 3.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -2.9691 4.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8102 -4.2600 3.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 -4.4364 2.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 -3.3745 1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -5.7203 1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7448 -5.3449 4.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 4.4600 0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 2.4060 -2.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0020 -4.5021 0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7057 -3.8329 -1.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4188 -1.4413 1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4469 0.2523 -2.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7883 2.8066 -3.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8425 4.0076 -1.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6374 1.9620 0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8044 -0.3361 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8006 0.0002 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9906 -1.4958 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2519 0.0201 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2586 2.0765 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6518 3.0474 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3135 2.7806 -2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6425 0.6461 -3.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7563 0.6660 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4551 -0.9156 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3146 0.0615 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4050 -1.7041 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2010 -3.7872 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3889 -3.7295 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 -1.6197 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8328 4.3181 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 2.7560 3.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 1.3649 4.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5344 1.4883 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 2.2308 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 0.0133 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -0.6942 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 1.4049 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 -0.4804 -2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3532 -0.5715 -3.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -0.8892 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8802 1.4648 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 1.2277 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9673 2.6893 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8566 2.2311 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4963 1.6031 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2169 2.3638 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3340 3.1442 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7987 0.4994 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2414 0.7520 2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6372 1.8194 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8240 0.0600 3.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0484 2.2174 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2128 4.4166 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6116 3.0097 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4433 -2.9387 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3455 -1.1840 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3561 -1.2668 -3.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6288 -2.0376 -4.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2657 -3.6633 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5719 -4.5068 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7280 -3.4632 -2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 -2.5663 -3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 1.9721 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 2.3915 7.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 3.6158 6.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -0.8951 3.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -2.8331 5.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 -3.6360 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 -6.0672 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 -5.4318 5.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 4.5646 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 2.5110 -3.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 -5.1930 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6512 -3.6027 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4989 -2.2131 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7633 2.8226 -3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6847 4.1524 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5884 2.1258 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 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 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 43 47 1 0 42 48 1 0 41 49 1 0 37 50 1 0 36 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 60 62 1 0 59 63 1 0 35 64 1 0 34 65 1 0 27 66 1 0 26 67 1 0 23 68 2 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 2 0 72 73 1 0 73 74 2 0 74 75 1 0 75 76 2 0 75 77 1 0 74 78 1 0 22 79 1 0 20 80 1 0 12 81 1 0 11 82 1 0 10 83 1 0 6 84 1 0 5 85 1 0 4 86 1 0 3 87 1 0 84 2 1 0 14 9 1 0 70 16 2 0 76 71 1 0 68 19 1 0 29 24 1 0 50 33 1 0 61 56 1 0 46 40 1 0 1 88 1 0 1 89 1 0 1 90 1 0 2 91 1 1 3 92 1 6 4 93 1 1 5 94 1 1 6 95 1 6 8 96 1 0 8 97 1 0 9 98 1 1 10 99 1 6 11100 1 1 12101 1 6 13102 1 1 21103 1 0 25104 1 0 28105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 33110 1 6 34111 1 6 35112 1 6 36113 1 1 37114 1 6 38115 1 0 38116 1 0 40117 1 1 41118 1 6 42119 1 6 43120 1 1 44121 1 1 45122 1 0 45123 1 0 45124 1 0 47125 1 0 48126 1 0 49127 1 0 54128 1 0 55129 1 0 57130 1 0 58131 1 0 61132 1 0 62133 1 0 63134 1 0 64135 1 0 65136 1 0 66137 1 0 67138 1 0 72139 1 0 73140 1 0 76141 1 0 77142 1 0 78143 1 0 79144 1 0 80145 1 0 81146 1 0 82147 1 0 83148 1 0 85149 1 0 86150 1 0 87151 1 0 M END

Standard InCHIKey	UYBJDEJISDOBSX-ISZOUKDZSA-N
Standard InCHI	InChI=1S/C56H64O31/c1-18-37(66)41(70)45(74)54(81-18)79-16-32-39(68)43(72)47(76)56(83-32)87-52-40(69)36-31(64)15-30(63)35(51(36)86-49(52)22-5-7-25(58)27(60)13-22)23-14-29(62)28(61)12-21(23)9-10-78-53-48(77)44(73)50(85-34(65)8-4-20-3-6-24(57)26(59)11-20)33(84-53)17-80-55-46(75)42(71)38(67)19(2)82-55/h3-8,11-15,18-19,32-33,37-39,41-48,50,53-64,66-68,70-77H,9-10,16-17H2,1-2H3/b8-4+/t18-,19-,32+,33+,37-,38-,39+,41+,42+,43-,44+,45+,46+,47+,48+,50+,53+,54+,55+,56-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(c(c4cc(c(cc4CCO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]5[C@@H]([C@@H]([C@H]([C@H](C)O5)O)O)O)O4)OC(=O)/C=C/c4ccc(c(c4)O)O)O)O)O)O)c3oc2c2ccc(c(c2)O)O)O)O)O)O)O)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1232.34	Volume:	1130.437 ? Van der Waals volume.
Dense:	1.09	LogP:	0.235 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.653 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.711 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	18.0	Rigid Bonds:	56.0
TPSA:	514.72 ? Topological Polar Surface Area.	H-Bond Acceptor:	31.0
H-Bond Donor:	19.0	Rings:	9.0
Heavy Atoms:	31.0

MedChem Properties

QED Drug-Likeness Score:	0.026	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.838	Fsp³:	0.464
MCE-18:	230.195 ? 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:	1	PAINS Alert:	1
Colloidal aggregators:	0.687	Fluc inhibitor:	0.364 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.799 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.667 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.334	Promiscuous compounds:	0.575

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.845	MDCK Permeability:	-5.002
Pgp-inhibitor:	0.0	Pgp-substrate:	0.817
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):	0.974
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.001
Plasma Protein Binding (PPB):	77.717%	Volume Distribution (VD):	0.043
Fu:	17.184% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.015
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:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.613 ? 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):

0.216

Half-life (T1/2):

8.103

ADMET: Toxicity

hERG Blockers:	0.003	hERG Blockers (10um):	0.226
Human Hepatotoxicity (H-HT):	0.435	Drug-induced Liver Injury (DILI):	0.996
AMES Toxicity:	0.974	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.018	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.006	Drug-induced Nephrotoxicity:	0.396
Genotoxicity:	0.893	RPMI-8226 Immunitoxicity:	0.139
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.702
BCF:	0.432 ? 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:	3.408 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.979 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.441 ? 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
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17156960]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26422318]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[28218000]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21387	Forsythia suspensa	Species	Oleaceae	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
Activity	6

Activity Type	# Activity
Cell line	6

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
NPT681	Cell line	PC-12	Rattus norvegicus	Activity	=	64.0	%	PMID[26422318]
NPT681	Cell line	PC-12	Rattus norvegicus	Activity	=	96.2	%	PMID[26422318]
NPT681	Cell line	PC-12	Rattus norvegicus	Activity	=	93.2	%	PMID[26422318]
NPT681	Cell line	PC-12	Rattus norvegicus	Activity	=	75.5	%	PMID[26422318]
NPT681	Cell line	PC-12	Rattus norvegicus	Activity	=	54.3	%	PMID[26422318]
NPT681	Cell line	PC-12	Rattus norvegicus	Activity	=	67.9	%	PMID[26422318]

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 NPC482521 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	17692
0.1-0.2	29002
0.2-0.3	2478
0.3-0.4	453
0.4-0.5	187
0.5-0.6	41
0.6-0.7	4
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	Natural Product ID
0.6765	Remote Similarity	NPC482520
0.6765	Remote Similarity	NPC482519
0.6587	Remote Similarity	NPC156785
0.6043	Remote Similarity	NPC97817
0.5985	Remote Similarity	NPC241781
0.5954	Remote Similarity	NPC474522
0.592	Remote Similarity	NPC81042
0.5755	Remote Similarity	NPC30011
0.5755	Remote Similarity	NPC72554
0.5714	Remote Similarity	NPC162394
0.5702	Remote Similarity	NPC203259
0.5702	Remote Similarity	NPC33054
0.5702	Remote Similarity	NPC176740
0.5702	Remote Similarity	NPC471725
0.5702	Remote Similarity	NPC134532
0.5702	Remote Similarity	NPC602582
0.5547	Remote Similarity	NPC214621
0.5547	Remote Similarity	NPC34267
0.55	Remote Similarity	NPC275977
0.5469	Remote Similarity	NPC223426
0.5424	Remote Similarity	NPC81515
0.539	Remote Similarity	NPC231787
0.536	Remote Similarity	NPC126784
0.536	Remote Similarity	NPC241423
0.5299	Remote Similarity	NPC139571
0.5242	Remote Similarity	NPC173582
0.5242	Remote Similarity	NPC265885
0.5242	Remote Similarity	NPC181465
0.5242	Remote Similarity	NPC215710
0.5242	Remote Similarity	NPC473438
0.5242	Remote Similarity	NPC253788
0.52	Remote Similarity	NPC156869
0.5194	Remote Similarity	NPC473073
0.5156	Remote Similarity	NPC473327
0.512	Remote Similarity	NPC39834
0.5115	Remote Similarity	NPC470446
0.5103	Remote Similarity	NPC223860
0.5078	Remote Similarity	NPC470443
0.5077	Remote Similarity	NPC476472
0.5077	Remote Similarity	NPC294815
0.5077	Remote Similarity	NPC85751
0.5077	Remote Similarity	NPC16194
0.5077	Remote Similarity	NPC19240
0.5068	Remote Similarity	NPC487502
0.5034	Remote Similarity	NPC249560

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC482521 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4886
0.1-0.2	4226
0.2-0.3	30
0.3-0.4	3
0.4-0.5	3
0.5-0.6	2
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
0.5702	Remote Similarity	NPD6797	Phase 2
0.5194	Remote Similarity	NPD7251	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