NPASS Compound

Natural Product: NPC488737

Natural Product ID	NPC488737
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	MCAHBPDMQOPNJI-FDILSSRTSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	132566457
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 179191 0 0 0 0 0 0 0 0999 V2000 -10.7041 0.6701 -4.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7361 1.3554 -3.4765 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2321 2.6851 -3.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1836 3.3978 -2.2220 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3052 2.2722 -1.5328 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3179 1.2312 -1.2215 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5116 0.5035 -2.3895 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0672 0.3807 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0594 0.2189 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1275 1.1565 1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3228 2.0949 1.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1060 1.0283 2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2114 1.9230 3.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1955 1.7718 4.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0882 0.7020 4.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9857 -0.2016 3.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9794 -0.0191 2.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8752 -0.8595 1.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9509 -0.7928 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0073 -1.8398 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1623 -2.6211 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2675 -3.6799 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1904 -4.0249 -1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0485 -3.2760 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9707 -2.1974 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2694 -5.0998 -2.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0440 0.6113 5.7541 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3067 2.9736 3.9356 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6580 2.8895 -0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 3.3553 -0.8350 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1713 4.7706 -0.5004 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0643 4.9530 0.5000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7986 4.1752 0.1258 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1904 3.1252 -0.8994 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0589 2.3745 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 1.4191 -0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 0.6927 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 0.9902 -2.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 -0.3068 -0.0562 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3939 0.0241 1.3648 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3658 -0.4566 2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 0.4092 3.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 0.0193 4.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 -1.2623 4.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 -2.1309 3.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -1.7238 2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1437 -1.6704 5.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -0.9569 1.1388 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9435 -0.7214 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 -1.8175 2.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 -1.6643 3.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 -0.4113 3.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 0.7034 3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 0.5169 2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2715 -0.2637 4.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 -0.3514 -0.2700 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1592 -1.2474 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 -2.0676 -1.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 -1.2496 -1.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 -2.1330 -2.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 -1.9464 -3.5564 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2591 -3.0275 -4.6495 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6312 -2.9799 -5.2316 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7010 -3.0689 -4.2002 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3819 -2.1803 -2.9825 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0875 -2.1026 -2.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1268 -2.6254 -1.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 -1.9236 -1.6986 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3528 -3.0295 -1.4804 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1306 -3.6844 -0.1504 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0908 -3.1285 0.7333 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1222 -4.2456 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 -2.0241 0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2283 -1.1587 -0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3688 -1.0624 0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9377 -0.1131 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3402 0.1376 2.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3335 -0.4830 2.7765 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8565 1.0773 3.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3046 1.3445 4.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8310 2.2920 5.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9502 3.0051 4.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5140 2.7522 3.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9715 1.7920 2.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4933 1.5409 1.7178 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0273 0.6298 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8401 0.5598 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1480 1.0464 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9749 1.0556 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5603 0.5869 -2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2914 0.1107 -2.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4411 0.1046 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7906 -0.3840 -3.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4522 0.6149 -3.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4998 3.9663 5.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1809 0.6448 4.9075 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3805 -3.8355 0.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -3.9791 -2.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9061 -2.6830 -4.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8159 -3.8810 -6.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 -3.0192 -5.5475 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3441 2.4696 -0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8724 5.0551 -0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 4.6604 1.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9805 5.5532 -1.6565 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7473 4.2073 -1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4422 3.4535 -4.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7141 1.1467 -4.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7319 -0.4046 -4.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3292 0.8294 -5.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7650 1.4834 -3.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2041 2.6664 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5484 3.9789 -2.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6543 2.0212 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3111 1.7326 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2801 2.4816 5.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6818 -1.0144 3.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0179 -2.3459 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1633 -4.2609 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2026 -3.5374 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0133 -1.6921 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1054 -6.0512 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9218 1.0918 5.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8219 3.1193 4.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3530 3.2391 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0758 5.2511 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 6.0235 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4093 3.7311 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5317 3.8050 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 3.0906 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 1.9052 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -1.3727 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 1.0418 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3842 1.3991 3.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0202 0.6983 5.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 -3.1374 3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 -2.4350 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 -0.9384 5.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -1.9903 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 -2.8330 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -2.5403 3.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 1.6402 3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 1.3925 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -0.9172 5.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 0.6703 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 -3.2023 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 -1.9668 -3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1516 -0.9425 -4.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1695 -3.9953 -4.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 -1.9600 -5.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 -4.0932 -3.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8222 -1.2135 -3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5270 -1.2116 -2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3579 -2.5728 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8387 -4.7584 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6261 -2.8563 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4933 -5.2180 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0712 -4.2986 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 -4.0245 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6797 -0.2172 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4211 2.5200 6.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3888 3.2856 3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5605 1.4304 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9907 1.4328 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4444 -0.2382 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2868 -1.2051 -4.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1013 -0.1764 -3.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4509 4.9529 5.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4696 1.1877 5.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9916 -4.3227 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8035 -4.7540 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9601 -1.6889 -4.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 -4.6412 -6.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -2.2094 -6.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 5.8019 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4414 4.8970 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0328 6.5060 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7672 5.1616 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8231 3.1805 -4.9157 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 91 93 1 0 90 94 1 0 82 95 1 0 80 96 1 0 70 97 1 0 69 98 1 0 64 99 1 0 63100 1 0 62101 1 0 34102 1 0 33103 1 0 32104 1 0 31105 1 0 4106 1 0 3107 1 0 7 2 1 0 19 9 2 0 25 20 1 0 102 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 1108 1 0 1109 1 0 1110 1 0 2111 1 6 3112 1 1 4113 1 6 5114 1 6 6115 1 1 14116 1 0 16117 1 0 21118 1 0 22119 1 0 24120 1 0 25121 1 0 26122 1 0 27123 1 0 28124 1 0 30125 1 6 31126 1 1 32127 1 1 33128 1 1 34129 1 6 35130 1 0 35131 1 0 39132 1 1 40133 1 6 42134 1 0 43135 1 0 45136 1 0 46137 1 0 47138 1 0 48139 1 6 50140 1 0 51141 1 0 53142 1 0 54143 1 0 55144 1 0 56145 1 1 60146 1 0 60147 1 0 61148 1 6 62149 1 1 63150 1 6 64151 1 1 65152 1 6 68153 1 6 69154 1 1 70155 1 6 71156 1 1 72157 1 0 72158 1 0 72159 1 0 74160 1 6 81161 1 0 83162 1 0 88163 1 0 89164 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 101174 1 0 103175 1 0 104176 1 0 105177 1 0 106178 1 0 107179 1 0 M END

Standard InCHIKey	MCAHBPDMQOPNJI-FDILSSRTSA-N
Standard InCHI	InChI=1S/C72H72O35/c1-24-49(82)57(90)65(71(98-24)104-63-53(86)45-37(80)18-33(76)20-39(45)100-61(63)28-7-14-32(75)15-8-28)106-69-59(92)55(88)51(84)41(102-69)22-96-67(94)47-43(26-3-10-30(73)11-4-26)44(27-5-12-31(74)13-6-27)48(47)68(95)97-23-42-52(85)56(89)60(93)70(103-42)107-66-58(91)50(83)25(2)99-72(66)105-64-54(87)46-38(81)19-34(77)21-40(46)101-62(64)29-9-16-35(78)36(79)17-29/h3-21,24-25,41-44,47-52,55-60,65-66,69-85,88-93H,22-23H2,1-2H3/t24-,25-,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(c(c2)O)O)O)O)O)O)O)O)O)O1)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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	1

Activity Type	# Activity
Cell line	1
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
NPT519	Cell line	SH-SY5Y	Homo sapiens	Activity	=	96.7	%	PMID[27140807]
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 NPC488737 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	15040
0.1-0.2	31132
0.2-0.3	3008
0.3-0.4	330
0.4-0.5	167
0.5-0.6	118
0.6-0.7	44
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9794	High Similarity	NPC488736
0.9794	High Similarity	NPC488733
0.9588	High Similarity	NPC488734
0.9588	High Similarity	NPC488735
0.9588	High Similarity	NPC488732
0.9588	High Similarity	NPC488738
0.8641	High Similarity	NPC488740
0.8447	Intermediate Similarity	NPC488739
0.7071	Intermediate Similarity	NPC95866
0.7019	Intermediate Similarity	NPC122467
0.697	Remote Similarity	NPC476215
0.6923	Remote Similarity	NPC12013
0.6923	Remote Similarity	NPC11432
0.6923	Remote Similarity	NPC477613
0.6638	Remote Similarity	NPC480444
0.6606	Remote Similarity	NPC602448
0.6574	Remote Similarity	NPC89127
0.6514	Remote Similarity	NPC221342
0.6514	Remote Similarity	NPC476470
0.6476	Remote Similarity	NPC155877
0.6466	Remote Similarity	NPC480445
0.6422	Remote Similarity	NPC471669
0.641	Remote Similarity	NPC162394
0.6393	Remote Similarity	NPC473554
0.6381	Remote Similarity	NPC163242
0.6381	Remote Similarity	NPC272068
0.6364	Remote Similarity	NPC21359
0.6364	Remote Similarity	NPC460984
0.6316	Remote Similarity	NPC303694
0.6281	Remote Similarity	NPC25946
0.625	Remote Similarity	NPC254855
0.625	Remote Similarity	NPC116864
0.625	Remote Similarity	NPC244776
0.625	Remote Similarity	NPC94610
0.624	Remote Similarity	NPC487502
0.6238	Remote Similarity	NPC216496
0.6168	Remote Similarity	NPC203259
0.6168	Remote Similarity	NPC33054
0.6168	Remote Similarity	NPC176740
0.6168	Remote Similarity	NPC471725
0.6168	Remote Similarity	NPC134532
0.6168	Remote Similarity	NPC602582
0.6154	Remote Similarity	NPC170052
0.6154	Remote Similarity	NPC135846
0.6075	Remote Similarity	NPC173582
0.6075	Remote Similarity	NPC265885
0.6075	Remote Similarity	NPC181465
0.6075	Remote Similarity	NPC215710
0.6075	Remote Similarity	NPC473438
0.6075	Remote Similarity	NPC253788
0.6071	Remote Similarity	NPC292929
0.6053	Remote Similarity	NPC89052
0.6048	Remote Similarity	NPC487499
0.6018	Remote Similarity	NPC223426
0.5963	Remote Similarity	NPC255157
0.5963	Remote Similarity	NPC35167
0.5963	Remote Similarity	NPC259896
0.5926	Remote Similarity	NPC470405
0.5877	Remote Similarity	NPC218161
0.5872	Remote Similarity	NPC304741
0.5841	Remote Similarity	NPC85751
0.5841	Remote Similarity	NPC19240
0.5814	Remote Similarity	NPC249560
0.5781	Remote Similarity	NPC30011
0.578	Remote Similarity	NPC67326
0.5758	Remote Similarity	NPC487501
0.5752	Remote Similarity	NPC142142
0.5727	Remote Similarity	NPC156869
0.569	Remote Similarity	NPC214621
0.569	Remote Similarity	NPC34267
0.569	Remote Similarity	NPC81042
0.5688	Remote Similarity	NPC471079
0.5682	Remote Similarity	NPC487500
0.5678	Remote Similarity	NPC173837
0.5676	Remote Similarity	NPC129264
0.5631	Remote Similarity	NPC127546
0.5631	Remote Similarity	NPC57625
0.5631	Remote Similarity	NPC173637
0.5631	Remote Similarity	NPC317489
0.5631	Remote Similarity	NPC223424
0.5631	Remote Similarity	NPC600591
0.5625	Remote Similarity	NPC231787
0.5565	Remote Similarity	NPC220173
0.5556	Remote Similarity	NPC480442
0.5546	Remote Similarity	NPC292019
0.5546	Remote Similarity	NPC202908
0.5538	Remote Similarity	NPC72554
0.5534	Remote Similarity	NPC111929
0.5534	Remote Similarity	NPC320283
0.5534	Remote Similarity	NPC41121
0.5526	Remote Similarity	NPC473327
0.552	Remote Similarity	NPC209550
0.552	Remote Similarity	NPC241781
0.5514	Remote Similarity	NPC224530
0.5504	Remote Similarity	NPC275977
0.5495	Remote Similarity	NPC39834
0.5487	Remote Similarity	NPC470125
0.5484	Remote Similarity	NPC156785
0.5478	Remote Similarity	NPC97119
0.5478	Remote Similarity	NPC603079
0.5476	Remote Similarity	NPC480443
0.547	Remote Similarity	NPC470450
0.5462	Remote Similarity	NPC189564
0.5446	Remote Similarity	NPC605592
0.5405	Remote Similarity	NPC258044
0.5405	Remote Similarity	NPC217387
0.5391	Remote Similarity	NPC37668
0.5391	Remote Similarity	NPC270448
0.5378	Remote Similarity	NPC203145
0.5373	Remote Similarity	NPC97817
0.5372	Remote Similarity	NPC480441
0.5372	Remote Similarity	NPC25523
0.537	Remote Similarity	NPC259957
0.5357	Remote Similarity	NPC471748
0.5354	Remote Similarity	NPC192539
0.5351	Remote Similarity	NPC240306
0.5351	Remote Similarity	NPC153755
0.5299	Remote Similarity	NPC476472
0.5299	Remote Similarity	NPC294815
0.5299	Remote Similarity	NPC16194
0.5299	Remote Similarity	NPC76831
0.5289	Remote Similarity	NPC477895
0.5278	Remote Similarity	NPC175107
0.5278	Remote Similarity	NPC48093
0.5268	Remote Similarity	NPC139320
0.5263	Remote Similarity	NPC470444
0.5254	Remote Similarity	NPC470445
0.5246	Remote Similarity	NPC217520
0.5217	Remote Similarity	NPC253521
0.5217	Remote Similarity	NPC61904
0.5217	Remote Similarity	NPC113836
0.5214	Remote Similarity	NPC221288
0.5214	Remote Similarity	NPC194836
0.5214	Remote Similarity	NPC91493
0.5214	Remote Similarity	NPC605081
0.5175	Remote Similarity	NPC65563
0.5175	Remote Similarity	NPC470949
0.5169	Remote Similarity	NPC470447
0.514	Remote Similarity	NPC145038
0.514	Remote Similarity	NPC56077
0.514	Remote Similarity	NPC281131
0.514	Remote Similarity	NPC253662
0.514	Remote Similarity	NPC179950
0.514	Remote Similarity	NPC88789
0.514	Remote Similarity	NPC491374
0.5133	Remote Similarity	NPC29958
0.5133	Remote Similarity	NPC609888
0.513	Remote Similarity	NPC144097
0.5128	Remote Similarity	NPC32641
0.5128	Remote Similarity	NPC256188
0.5128	Remote Similarity	NPC35119
0.5118	Remote Similarity	NPC474522
0.5086	Remote Similarity	NPC296018
0.5086	Remote Similarity	NPC126784
0.5086	Remote Similarity	NPC241423
0.5086	Remote Similarity	NPC154741
0.5085	Remote Similarity	NPC101399
0.5085	Remote Similarity	NPC217822
0.5085	Remote Similarity	NPC11847
0.5085	Remote Similarity	NPC198938
0.5048	Remote Similarity	NPC276222
0.5048	Remote Similarity	NPC274618
0.5048	Remote Similarity	NPC118284
0.5048	Remote Similarity	NPC608147
0.5047	Remote Similarity	NPC77672
0.5047	Remote Similarity	NPC133671
0.5047	Remote Similarity	NPC135391
0.5047	Remote Similarity	NPC78263
0.5047	Remote Similarity	NPC250069
0.5041	Remote Similarity	NPC219043
0.504	Remote Similarity	NPC139571
0.5035	Remote Similarity	NPC33083

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488737 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4294
0.1-0.2	4805
0.2-0.3	43
0.3-0.4	5
0.4-0.5	2
0.5-0.6	0
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
0.6168	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