NPASS Compound

Natural Product: NPC488735

Natural Product ID	NPC488735
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	GAZFVUIZWWQAEQ-VKVZZMADSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	132566455
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 178190 0 0 0 0 0 0 0 0999 V2000 -9.7755 -3.1758 -3.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0491 -2.0927 -2.5754 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3313 -0.7773 -3.2805 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6753 0.4067 -2.6011 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3051 -0.0720 -1.1326 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5173 -0.8191 -0.7352 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5126 -2.1201 -1.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7287 -0.8216 0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9995 -0.4943 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2780 0.8723 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4735 1.7724 0.9862 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5069 1.3036 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7842 2.6564 1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0123 3.0735 2.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9060 2.0834 2.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6339 0.7352 2.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4092 0.3208 2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1186 -0.9517 2.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9414 -1.3806 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7869 -2.8314 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9225 -3.6333 1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8427 -4.9814 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6459 -5.6652 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5229 -4.8876 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5944 -3.4918 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6055 -7.0455 1.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1560 2.4549 3.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8052 3.5638 1.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9860 0.9670 -0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6171 1.2298 -0.2186 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2811 2.6246 -0.5521 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6222 3.3999 0.5214 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7163 2.6110 1.4452 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7247 1.2044 0.9231 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7116 0.2809 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 0.9398 1.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 0.4418 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1069 -0.7206 2.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 1.2347 1.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1525 2.1304 0.0618 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4899 3.5240 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 4.1841 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 5.5289 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 6.2212 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 5.5655 1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 4.2312 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 7.5670 0.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 1.8627 -0.2669 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6845 1.5828 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 1.9283 -2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3998 1.6734 -3.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 1.0664 -4.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 0.7166 -3.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 0.9782 -2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 0.8128 -5.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 0.4992 0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2541 0.0064 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 0.5166 0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 -0.9516 2.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 -1.3442 2.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 -2.0143 1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4719 -3.2519 0.8082 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2583 -4.0910 -0.1676 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2597 -3.2711 -0.9284 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1011 -2.3860 -0.0870 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6643 -2.4301 1.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4219 -2.7101 -0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1616 -1.6317 -0.7955 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4830 -2.0404 -2.2511 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4636 -3.2148 -2.1195 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7643 -2.5947 -1.6259 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3369 -3.4801 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4779 -1.3492 -1.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4359 -1.5194 -0.0776 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4550 -0.4095 0.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6233 -0.1587 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8414 -0.9159 2.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0195 -1.7593 3.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0010 -0.6770 3.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3369 -1.3570 4.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5062 -1.1025 5.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3751 -0.1427 4.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0629 0.5521 3.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8786 0.2867 2.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6277 0.9624 1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5141 0.7799 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3264 1.5924 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1745 1.7515 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1740 2.5480 -1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3102 3.1827 -2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4858 3.0333 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4944 2.2583 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2736 3.9837 -3.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5511 0.1125 5.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4614 -2.3232 5.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6945 -3.8413 -3.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 -2.2873 -3.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -2.5077 -1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 -5.2355 0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -2.8781 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0476 0.7973 0.9638 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 3.2007 1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 4.0747 1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4568 2.6503 -1.6996 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5692 1.4453 -2.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8036 -0.8818 -4.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8822 -3.0479 -3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4367 -4.2018 -3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5838 -3.1226 -4.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9777 -2.3151 -2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4166 -0.6283 -3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7176 0.6093 -3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3972 -0.7022 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4303 -0.3018 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2479 4.1327 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3692 -0.0418 2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8995 -3.1399 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7448 -5.5837 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5566 -5.3730 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6537 -2.9348 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3568 -7.5463 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6379 3.2038 2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1058 4.2979 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1493 0.5195 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2292 3.1764 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0185 4.2254 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1850 2.5951 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 1.3137 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 0.1158 2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 -0.6758 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 1.7889 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 1.6800 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 3.6385 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 6.0348 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 6.1416 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 3.7448 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 7.8282 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 2.4045 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 2.4099 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4089 1.9348 -3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 0.2418 -4.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 0.6892 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 1.2666 -6.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 -0.2192 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.9641 3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 -0.3991 2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 -1.3692 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 -3.8153 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -4.4171 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 -3.9922 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8879 -1.3263 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5134 -0.7203 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0349 -1.1370 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0768 -3.8519 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4754 -2.5363 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1509 -4.1209 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5470 -4.1921 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6968 -2.9200 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7328 -2.4663 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7853 -1.6156 6.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7898 1.2882 3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2717 1.2883 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2557 2.6648 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3836 3.5614 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4268 2.1691 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3616 4.3213 -3.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4125 0.2475 4.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8022 -3.0185 5.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9845 -3.1126 -3.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2269 -1.5129 -3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 -3.0691 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 -5.4885 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3632 -2.4297 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 4.1874 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7226 3.6173 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 3.6326 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1632 2.2957 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8965 -1.2225 -4.6044 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 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 23 26 1 0 15 27 1 0 13 28 1 0 5 29 1 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 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 44 47 1 0 40 48 1 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 52 55 1 0 48 56 1 0 56 57 1 0 57 58 2 0 57 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 65 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 2 0 77 79 1 0 79 80 2 0 80 81 1 0 81 82 2 0 82 83 1 0 83 84 2 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 2 0 88 89 1 0 89 90 2 0 90 91 1 0 91 92 2 0 90 93 1 0 82 94 1 0 80 95 1 0 70 96 1 0 69 97 1 0 64 98 1 0 63 99 1 0 62100 1 0 34101 1 0 33102 1 0 32103 1 0 31104 1 0 4105 1 0 3106 1 0 7 2 1 0 19 9 2 0 25 20 1 0 101 30 1 0 17 12 1 0 56 39 1 0 66 61 1 0 74 68 1 0 86 76 2 0 92 87 1 0 46 41 1 0 54 49 1 0 84 79 1 0 1107 1 0 1108 1 0 1109 1 0 2110 1 1 3111 1 6 4112 1 6 5113 1 6 6114 1 6 14115 1 0 16116 1 0 21117 1 0 22118 1 0 24119 1 0 25120 1 0 26121 1 0 27122 1 0 28123 1 0 30124 1 6 31125 1 6 32126 1 6 33127 1 1 34128 1 6 35129 1 0 35130 1 0 39131 1 1 40132 1 6 42133 1 0 43134 1 0 45135 1 0 46136 1 0 47137 1 0 48138 1 1 50139 1 0 51140 1 0 53141 1 0 54142 1 0 55143 1 0 56144 1 6 60145 1 0 60146 1 0 61147 1 6 62148 1 1 63149 1 6 64150 1 6 65151 1 6 68152 1 6 69153 1 6 70154 1 1 71155 1 6 72156 1 0 72157 1 0 72158 1 0 74159 1 1 81160 1 0 83161 1 0 88162 1 0 89163 1 0 91164 1 0 92165 1 0 93166 1 0 94167 1 0 95168 1 0 96169 1 0 97170 1 0 98171 1 0 99172 1 0 100173 1 0 102174 1 0 103175 1 0 104176 1 0 105177 1 0 106178 1 0 M END

Standard InCHIKey	GAZFVUIZWWQAEQ-VKVZZMADSA-N
Standard InCHI	InChI=1S/C72H72O34/c1-25-49(81)57(89)65(71(97-25)103-63-53(85)45-37(79)19-35(77)21-39(45)99-61(63)29-7-15-33(75)16-8-29)105-69-59(91)55(87)51(83)41(101-69)23-95-67(93)47-43(27-3-11-31(73)12-4-27)44(28-5-13-32(74)14-6-28)48(47)68(94)96-24-42-52(84)56(88)60(92)70(102-42)106-66-58(90)50(82)26(2)98-72(66)104-64-54(86)46-38(80)20-36(78)22-40(46)100-62(64)30-9-17-34(76)18-10-30/h3-22,25-26,41-44,47-52,55-60,65-66,69-84,87-92H,23-24H2,1-2H3/t25-,26-,41+,42+,43-,44-,47+,48+,49-,50-,51+,52+,55-,56-,57+,58+,59+,60+,65+,66+,69-,70-,71-,72-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)[C@@H]2[C@@H](c3ccc(cc3)O)[C@H](c3ccc(cc3)O)[C@H]2C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]2[C@@H]([C@H]([C@H](C)O[C@H]2Oc2c(=O)c3c(cc(cc3oc2c2ccc(cc2)O)O)O)O)O)O)O)O)O1)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1480.39	Volume:	1378.226 ? Van der Waals volume.
Dense:	1.074	LogP:	1.143 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.006 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.846 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	20.0	Rigid Bonds:	78.0
TPSA:	551.0 ? Topological Polar Surface Area.	H-Bond Acceptor:	34.0
H-Bond Donor:	18.0	Rings:	13.0
Heavy Atoms:	34.0

MedChem Properties

QED Drug-Likeness Score:	0.052	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.276	Fsp³:	0.389
MCE-18:	302.76 ? 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:	0.859	Fluc inhibitor:	0.38 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.563 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.66 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.363	Promiscuous compounds:	0.544

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.906	MDCK Permeability:	-4.777
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):	0.0
20% Bioavailability (F20%):	0.636	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.002
Plasma Protein Binding (PPB):	84.783%	Volume Distribution (VD):	0.042
Fu:	9.587% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.356
BSEP inhibitor:	0.33

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:	0.964
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.42
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.693 ? 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):

-0.705

Half-life (T1/2):

9.364

ADMET: Toxicity

hERG Blockers:	0.011	hERG Blockers (10um):	0.291
Human Hepatotoxicity (H-HT):	0.318	Drug-induced Liver Injury (DILI):	0.993
AMES Toxicity:	0.854	Rat Oral Acute Toxicity:	0.003
Maximum Recommended Daily Dose:	0.422	Skin Sensitization:	1.0
Carcinogencity:	0.004	Eye Corrosion:	0.0
Eye Irritation:	0.003	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.995
Hematotoxicity:	0.001	Drug-induced Nephrotoxicity:	0.228
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.228
A549 Cytotoxicity:	0.993	Hek293 Cytotoxicity:	1.0
BCF:	0.783 ? 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:	4.161 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.003 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.731 ? 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
NPO29719	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[27140807]
NPO29719	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	leaves	n.a.	n.a.	PMID[33127538]
NPO29719	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	fresh sarcotestas	Kwanak Campus of Seoul National University, Seoul, Korea	1996-Sep	PMID[9677265]
NPO29719	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	leaves	St. Louis	1996-SEP	PMID[9834151]
NPO29719	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9834158]
NPO29719	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO29719	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO29719	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO29719	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	Wood	n.a.	n.a.	Database[FooDB]
NPO29719	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota		n.a.	n.a.	Database[FooDB]

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	1

Activity Type	# Activity
Non-molecular	1

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
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	100000.0	nM	PMID[27140807]

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 NPC488735 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	14131
0.1-0.2	31767
0.2-0.3	3245
0.3-0.4	375
0.4-0.5	171
0.5-0.6	123
0.6-0.7	33
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
0.9-0.95	2
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC488734
1.0	High Similarity	NPC488732
1.0	High Similarity	NPC488738
0.9588	High Similarity	NPC488737
0.9381	High Similarity	NPC488736
0.9381	High Similarity	NPC488733
0.8788	High Similarity	NPC488739
0.8252	Intermediate Similarity	NPC488740
0.7263	Intermediate Similarity	NPC476215
0.72	Intermediate Similarity	NPC12013
0.72	Intermediate Similarity	NPC11432
0.72	Intermediate Similarity	NPC477613
0.6857	Remote Similarity	NPC602448
0.6762	Remote Similarity	NPC221342
0.6762	Remote Similarity	NPC476470
0.6696	Remote Similarity	NPC480445
0.6667	Remote Similarity	NPC95866
0.6635	Remote Similarity	NPC122467
0.6634	Remote Similarity	NPC163242
0.6634	Remote Similarity	NPC272068
0.661	Remote Similarity	NPC473554
0.6496	Remote Similarity	NPC25946
0.6495	Remote Similarity	NPC216496
0.64	Remote Similarity	NPC170052
0.64	Remote Similarity	NPC135846
0.6311	Remote Similarity	NPC173582
0.6311	Remote Similarity	NPC265885
0.6311	Remote Similarity	NPC181465
0.6311	Remote Similarity	NPC215710
0.6311	Remote Similarity	NPC473438
0.6311	Remote Similarity	NPC253788
0.6296	Remote Similarity	NPC292929
0.6293	Remote Similarity	NPC480444
0.6273	Remote Similarity	NPC89052
0.6204	Remote Similarity	NPC89127
0.6154	Remote Similarity	NPC470405
0.6095	Remote Similarity	NPC155877
0.6095	Remote Similarity	NPC304741
0.6091	Remote Similarity	NPC218161
0.6068	Remote Similarity	NPC162394
0.6055	Remote Similarity	NPC85751
0.6055	Remote Similarity	NPC471669
0.6055	Remote Similarity	NPC19240
0.6033	Remote Similarity	NPC21359
0.6033	Remote Similarity	NPC460984
0.5965	Remote Similarity	NPC303694
0.5963	Remote Similarity	NPC142142
0.592	Remote Similarity	NPC487502
0.5905	Remote Similarity	NPC471079
0.5888	Remote Similarity	NPC129264
0.5877	Remote Similarity	NPC173837
0.5865	Remote Similarity	NPC254855
0.5865	Remote Similarity	NPC116864
0.5865	Remote Similarity	NPC244776
0.5865	Remote Similarity	NPC94610
0.5806	Remote Similarity	NPC231787
0.5794	Remote Similarity	NPC203259
0.5794	Remote Similarity	NPC33054
0.5794	Remote Similarity	NPC176740
0.5794	Remote Similarity	NPC471725
0.5794	Remote Similarity	NPC134532
0.5794	Remote Similarity	NPC602582
0.5766	Remote Similarity	NPC220173
0.5758	Remote Similarity	NPC111929
0.5758	Remote Similarity	NPC320283
0.5758	Remote Similarity	NPC41121
0.5752	Remote Similarity	NPC214621
0.5752	Remote Similarity	NPC34267
0.5728	Remote Similarity	NPC224530
0.5726	Remote Similarity	NPC487499
0.5702	Remote Similarity	NPC209550
0.5688	Remote Similarity	NPC470125
0.5664	Remote Similarity	NPC223426
0.5664	Remote Similarity	NPC470450
0.5656	Remote Similarity	NPC480443
0.5652	Remote Similarity	NPC189564
0.5596	Remote Similarity	NPC255157
0.5596	Remote Similarity	NPC35167
0.5596	Remote Similarity	NPC259896
0.5586	Remote Similarity	NPC473327
0.5565	Remote Similarity	NPC203145
0.5556	Remote Similarity	NPC25523
0.5545	Remote Similarity	NPC240306
0.5545	Remote Similarity	NPC153755
0.5536	Remote Similarity	NPC603079
0.5528	Remote Similarity	NPC192539
0.5504	Remote Similarity	NPC249560
0.5487	Remote Similarity	NPC476472
0.5487	Remote Similarity	NPC294815
0.5487	Remote Similarity	NPC16194
0.5487	Remote Similarity	NPC76831
0.5481	Remote Similarity	NPC48093
0.547	Remote Similarity	NPC477895
0.5469	Remote Similarity	NPC30011
0.5463	Remote Similarity	NPC139320
0.5455	Remote Similarity	NPC487501
0.5455	Remote Similarity	NPC470444
0.5446	Remote Similarity	NPC270448
0.5429	Remote Similarity	NPC259957
0.5424	Remote Similarity	NPC217520
0.5413	Remote Similarity	NPC67326
0.5413	Remote Similarity	NPC39834
0.5379	Remote Similarity	NPC487500
0.5364	Remote Similarity	NPC156869
0.5351	Remote Similarity	NPC470447
0.5345	Remote Similarity	NPC81042
0.5321	Remote Similarity	NPC258044
0.5321	Remote Similarity	NPC217387
0.5321	Remote Similarity	NPC609888
0.531	Remote Similarity	NPC32641
0.531	Remote Similarity	NPC256188
0.531	Remote Similarity	NPC35119
0.5285	Remote Similarity	NPC474522
0.5268	Remote Similarity	NPC61904
0.5263	Remote Similarity	NPC101399
0.5263	Remote Similarity	NPC221288
0.5263	Remote Similarity	NPC217822
0.5263	Remote Similarity	NPC11847
0.5263	Remote Similarity	NPC198938
0.5263	Remote Similarity	NPC194836
0.5263	Remote Similarity	NPC91493
0.5263	Remote Similarity	NPC605081
0.5243	Remote Similarity	NPC127546
0.5243	Remote Similarity	NPC57625
0.5243	Remote Similarity	NPC77672
0.5243	Remote Similarity	NPC133671
0.5243	Remote Similarity	NPC135391
0.5243	Remote Similarity	NPC173637
0.5243	Remote Similarity	NPC78263
0.5243	Remote Similarity	NPC317489
0.5243	Remote Similarity	NPC250069
0.5243	Remote Similarity	NPC223424
0.5243	Remote Similarity	NPC600591
0.5238	Remote Similarity	NPC480442
0.5231	Remote Similarity	NPC72554
0.5225	Remote Similarity	NPC65563
0.5225	Remote Similarity	NPC470949
0.521	Remote Similarity	NPC219043
0.521	Remote Similarity	NPC292019
0.521	Remote Similarity	NPC202908
0.52	Remote Similarity	NPC241781
0.5194	Remote Similarity	NPC275977
0.5189	Remote Similarity	NPC159579
0.5179	Remote Similarity	NPC473571
0.5179	Remote Similarity	NPC110941
0.5179	Remote Similarity	NPC186816
0.5172	Remote Similarity	NPC287889
0.5167	Remote Similarity	NPC470712
0.5161	Remote Similarity	NPC156785
0.5149	Remote Similarity	NPC54802
0.5149	Remote Similarity	NPC197304
0.5133	Remote Similarity	NPC296018
0.513	Remote Similarity	NPC97119
0.5098	Remote Similarity	NPC288084
0.5096	Remote Similarity	NPC104677
0.5089	Remote Similarity	NPC605592
0.5085	Remote Similarity	NPC96605
0.5085	Remote Similarity	NPC280642
0.5083	Remote Similarity	NPC48984
0.5082	Remote Similarity	NPC139571
0.5075	Remote Similarity	NPC97817
0.5047	Remote Similarity	NPC219904
0.5047	Remote Similarity	NPC129217
0.5043	Remote Similarity	NPC37668
0.5043	Remote Similarity	NPC36138
0.5043	Remote Similarity	NPC104883
0.5043	Remote Similarity	NPC488679
0.5041	Remote Similarity	NPC480441

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488735 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4087
0.1-0.2	5006
0.2-0.3	48
0.3-0.4	6
0.4-0.5	2
0.5-0.6	1
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
0.5794	Remote Similarity	NPD6797	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