NPASS Compound

Natural Product: NPC488733

Natural Product ID	NPC488733
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	HNHSBQSERBHUQW-BUQDZIJCSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	132566453
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 180192 0 0 0 0 0 0 0 0999 V2000 -10.2699 -2.8496 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8066 -2.6362 -0.5248 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6620 -2.5177 -1.9987 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2814 -1.1861 -2.5344 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2450 -0.5528 -1.4906 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0735 -0.4251 -0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1717 -1.7198 0.2492 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7061 0.4340 0.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3730 1.6629 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7150 2.7655 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5859 2.7110 -0.1889 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3766 3.9853 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7751 5.1180 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4359 6.3080 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6858 6.4173 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2409 5.2829 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6083 4.0358 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1803 2.9833 1.5237 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5826 1.7598 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3040 0.6707 2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7713 -0.4894 2.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5732 -1.4887 3.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9392 -1.3784 3.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5127 -0.1979 2.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7017 0.7903 2.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8940 -0.0939 2.7155 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7650 -2.3906 3.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3014 7.6676 0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5220 4.9674 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7859 0.5902 -2.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5442 0.5173 -2.6869 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6890 1.0563 -4.0713 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2889 2.5151 -4.1065 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8183 2.6472 -3.7056 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4903 1.4480 -2.8167 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1509 1.6398 -2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 0.4351 -1.5545 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 -0.7420 -2.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 -0.6700 -3.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 -1.9702 -1.6086 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7974 -2.1653 -0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7012 -3.2905 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -4.4504 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 -5.5061 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 -5.4411 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5928 -4.2808 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 -3.2174 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 -6.4997 0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -2.1468 0.4035 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1780 -3.2197 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 -2.9067 2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 -3.8776 3.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -5.1973 3.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 -5.4734 1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -4.5047 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -6.1672 4.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 -2.1574 -0.9392 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3246 -1.1522 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 -0.0121 -1.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 -1.4355 -0.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7215 -0.6057 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -1.5493 -0.1250 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3761 -2.5580 0.8438 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2285 -2.6939 2.0658 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6590 -1.2708 2.4450 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5022 -0.6836 1.3147 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0497 -0.9382 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 0.6676 1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0192 0.9866 1.9490 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7205 1.6305 3.3419 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9659 2.3770 3.7464 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0866 3.5536 2.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5806 4.7873 3.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3759 3.3284 1.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5988 2.0474 1.0925 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9954 2.0061 0.9058 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6403 2.2542 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9340 3.5967 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6106 4.5069 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5767 3.9392 -1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8493 5.2591 -2.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5057 5.6097 -3.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8670 4.5899 -4.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5813 3.2786 -3.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9325 2.9202 -2.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6564 1.7061 -2.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0302 1.3222 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8192 -0.0944 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9146 -0.9375 -2.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7864 -2.3064 -2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5545 -2.9108 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4577 -2.0987 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5937 -0.7089 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2249 -2.6705 1.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4248 -4.2950 -0.6921 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5217 4.9039 -5.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5024 6.2932 -1.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0616 1.5103 3.5965 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 2.5251 3.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3899 -1.4501 3.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 -3.1431 3.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2783 -3.8609 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 1.1639 -1.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 2.5285 -4.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0301 3.1613 -3.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 0.3523 -5.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2896 -0.2484 -2.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8338 -3.4946 -2.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8443 -1.9194 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7002 -3.5516 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2354 -3.4005 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3197 -3.6368 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6880 -2.7564 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7914 -1.2908 -3.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4982 -1.3905 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1049 -0.1238 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9294 7.1633 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2057 5.3073 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6780 -0.6374 2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1191 -2.4253 3.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2076 1.6808 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2966 0.8569 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6964 -2.1258 3.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9409 7.9334 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7165 5.3692 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2064 -0.5519 -2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7990 1.0634 -4.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 2.9545 -5.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 3.5614 -3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 0.5944 -3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2439 2.4189 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 2.0216 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 -2.8181 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 -1.2190 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -4.5993 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 -6.4081 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4081 -4.2384 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 -2.3368 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3831 -6.2448 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 -1.1145 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 -1.8937 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -3.6902 4.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -6.4973 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -4.8387 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -6.9420 3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -3.2174 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6405 0.2358 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 -0.2673 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 -2.1573 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -2.2752 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 -3.3464 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7378 -0.6913 2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5070 -1.1766 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6294 0.1140 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5336 0.8807 4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8471 2.6791 4.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1792 3.7050 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3703 5.1961 4.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7513 4.4510 4.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2272 5.5573 2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0589 2.0302 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7359 6.6270 -3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8752 2.5019 -4.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0939 -0.4485 -3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8613 -2.9474 -2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5577 -0.1222 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7998 -3.5931 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1415 -4.8779 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5202 5.0964 -5.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1555 6.9762 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7488 0.6379 3.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9517 2.3707 3.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 -1.6984 3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 -3.8312 2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5897 -3.8359 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 3.4393 -5.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3032 4.0691 -3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3864 -0.5719 -5.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9993 -0.4094 -3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0932 -3.6594 -3.5257 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 24 26 1 0 23 27 1 0 15 28 1 0 13 29 1 0 5 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 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 45 48 1 0 41 49 1 0 49 50 1 0 50 51 2 0 51 52 1 0 52 53 2 0 53 54 1 0 54 55 2 0 53 56 1 0 49 57 1 0 57 58 1 0 58 59 2 0 58 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 66 67 1 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 72 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 2 0 78 80 1 0 80 81 2 0 81 82 1 0 82 83 2 0 83 84 1 0 84 85 2 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 2 0 89 90 1 0 90 91 2 0 91 92 1 0 92 93 2 0 92 94 1 0 91 95 1 0 83 96 1 0 81 97 1 0 71 98 1 0 70 99 1 0 65100 1 0 64101 1 0 63102 1 0 35103 1 0 34104 1 0 33105 1 0 32106 1 0 4107 1 0 3108 1 0 7 2 1 0 19 9 2 0 25 20 1 0 103 31 1 0 17 12 1 0 57 40 1 0 67 62 1 0 75 69 1 0 87 77 2 0 93 88 1 0 47 42 1 0 55 50 1 0 85 80 1 0 1109 1 0 1110 1 0 1111 1 0 2112 1 1 3113 1 6 4114 1 6 5115 1 1 6116 1 6 14117 1 0 16118 1 0 21119 1 0 22120 1 0 25121 1 0 26122 1 0 27123 1 0 28124 1 0 29125 1 0 31126 1 6 32127 1 6 33128 1 6 34129 1 1 35130 1 6 36131 1 0 36132 1 0 40133 1 6 41134 1 1 43135 1 0 44136 1 0 46137 1 0 47138 1 0 48139 1 0 49140 1 1 51141 1 0 52142 1 0 54143 1 0 55144 1 0 56145 1 0 57146 1 6 61147 1 0 61148 1 0 62149 1 6 63150 1 1 64151 1 6 65152 1 1 66153 1 6 69154 1 1 70155 1 1 71156 1 1 72157 1 6 73158 1 0 73159 1 0 73160 1 0 75161 1 6 82162 1 0 84163 1 0 89164 1 0 90165 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 102175 1 0 104176 1 0 105177 1 0 106178 1 0 107179 1 0 108180 1 0 M END

Standard InCHIKey	HNHSBQSERBHUQW-BUQDZIJCSA-N
Standard InCHI	InChI=1S/C72H72O36/c1-23-49(83)57(91)65(71(99-23)105-63-53(87)45-37(81)17-31(75)19-39(45)101-61(63)27-7-13-33(77)35(79)15-27)107-69-59(93)55(89)51(85)41(103-69)21-97-67(95)47-43(25-3-9-29(73)10-4-25)44(26-5-11-30(74)12-6-26)48(47)68(96)98-22-42-52(86)56(90)60(94)70(104-42)108-66-58(92)50(84)24(2)100-72(66)106-64-54(88)46-38(82)18-32(76)20-40(46)102-62(64)28-8-14-34(78)36(80)16-28/h3-20,23-24,41-44,47-52,55-60,65-66,69-86,89-94H,21-22H2,1-2H3/t23-,24-,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(c(c1)O)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

Molecular Weight:	1512.38	Volume:	1395.807 ? Van der Waals volume.
Dense:	1.084	LogP:	0.738 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.354 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.124 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	20.0	Rigid Bonds:	78.0
TPSA:	591.46 ? Topological Polar Surface Area.	H-Bond Acceptor:	36.0
H-Bond Donor:	20.0	Rings:	13.0
Heavy Atoms:	36.0

MedChem Properties

QED Drug-Likeness Score:	0.04	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.433	Fsp³:	0.389
MCE-18:	309.72 ? 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:	0.859	Fluc inhibitor:	0.261 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.616 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.662 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.365	Promiscuous compounds:	0.554

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.777	MDCK Permeability:	-4.896
Pgp-inhibitor:	0.0	Pgp-substrate:	0.358
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):	0.002
20% Bioavailability (F20%):	0.999	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):	83.489%	Volume Distribution (VD):	0.034
Fu:	10.745% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.044
BSEP inhibitor:	0.003

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:	0.965
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.038
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.622 ? 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):

-0.436

Half-life (T1/2):

9.78

ADMET: Toxicity

hERG Blockers:	0.004	hERG Blockers (10um):	0.363
Human Hepatotoxicity (H-HT):	0.233	Drug-induced Liver Injury (DILI):	0.996
AMES Toxicity:	0.914	Rat Oral Acute Toxicity:	0.004
Maximum Recommended Daily Dose:	0.308	Skin Sensitization:	1.0
Carcinogencity:	0.002	Eye Corrosion:	0.0
Eye Irritation:	0.011	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.001	Drug-induced Nephrotoxicity:	0.113
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.091
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.994
BCF:	0.707 ? 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:	4.149 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.237 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.96 ? 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 NPC488733 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	14660
0.1-0.2	31386
0.2-0.3	3117
0.3-0.4	348
0.4-0.5	175
0.5-0.6	117
0.6-0.7	38
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
0.9-0.95	4
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC488736
0.9794	High Similarity	NPC488737
0.9381	High Similarity	NPC488734
0.9381	High Similarity	NPC488735
0.9381	High Similarity	NPC488732
0.9381	High Similarity	NPC488738
0.8812	High Similarity	NPC488740
0.8252	Intermediate Similarity	NPC488739
0.7216	Intermediate Similarity	NPC95866
0.7157	Intermediate Similarity	NPC122467
0.6768	Remote Similarity	NPC476215
0.6731	Remote Similarity	NPC12013
0.6731	Remote Similarity	NPC11432
0.6731	Remote Similarity	NPC477613
0.6698	Remote Similarity	NPC89127
0.6609	Remote Similarity	NPC480444
0.6602	Remote Similarity	NPC155877
0.6542	Remote Similarity	NPC471669
0.6522	Remote Similarity	NPC162394
0.6471	Remote Similarity	NPC21359
0.6471	Remote Similarity	NPC460984
0.6429	Remote Similarity	NPC303694
0.6422	Remote Similarity	NPC602448
0.6373	Remote Similarity	NPC254855
0.6373	Remote Similarity	NPC116864
0.6373	Remote Similarity	NPC244776
0.6373	Remote Similarity	NPC94610
0.6341	Remote Similarity	NPC487502
0.633	Remote Similarity	NPC221342
0.633	Remote Similarity	NPC476470
0.6293	Remote Similarity	NPC480445
0.6286	Remote Similarity	NPC203259
0.6286	Remote Similarity	NPC33054
0.6286	Remote Similarity	NPC176740
0.6286	Remote Similarity	NPC471725
0.6286	Remote Similarity	NPC134532
0.6286	Remote Similarity	NPC602582
0.623	Remote Similarity	NPC473554
0.619	Remote Similarity	NPC163242
0.619	Remote Similarity	NPC272068
0.6161	Remote Similarity	NPC89052
0.6148	Remote Similarity	NPC487499
0.6126	Remote Similarity	NPC223426
0.6116	Remote Similarity	NPC25946
0.6075	Remote Similarity	NPC255157
0.6075	Remote Similarity	NPC35167
0.6075	Remote Similarity	NPC259896
0.604	Remote Similarity	NPC216496
0.5962	Remote Similarity	NPC170052
0.5962	Remote Similarity	NPC135846
0.5906	Remote Similarity	NPC249560
0.5893	Remote Similarity	NPC292929
0.5888	Remote Similarity	NPC173582
0.5888	Remote Similarity	NPC265885
0.5888	Remote Similarity	NPC181465
0.5888	Remote Similarity	NPC67326
0.5888	Remote Similarity	NPC215710
0.5888	Remote Similarity	NPC473438
0.5888	Remote Similarity	NPC253788
0.5873	Remote Similarity	NPC30011
0.5846	Remote Similarity	NPC487501
0.5833	Remote Similarity	NPC156869
0.5789	Remote Similarity	NPC81042
0.5776	Remote Similarity	NPC173837
0.5769	Remote Similarity	NPC487500
0.5743	Remote Similarity	NPC127546
0.5743	Remote Similarity	NPC57625
0.5743	Remote Similarity	NPC173637
0.5743	Remote Similarity	NPC317489
0.5743	Remote Similarity	NPC223424
0.5743	Remote Similarity	NPC600591
0.5741	Remote Similarity	NPC470405
0.5702	Remote Similarity	NPC218161
0.5688	Remote Similarity	NPC304741
0.5664	Remote Similarity	NPC85751
0.5664	Remote Similarity	NPC19240
0.5664	Remote Similarity	NPC220173
0.5645	Remote Similarity	NPC480442
0.5641	Remote Similarity	NPC292019
0.5641	Remote Similarity	NPC202908
0.5625	Remote Similarity	NPC72554
0.5625	Remote Similarity	NPC473327
0.561	Remote Similarity	NPC241781
0.5596	Remote Similarity	NPC39834
0.5591	Remote Similarity	NPC275977
0.5575	Remote Similarity	NPC97119
0.5575	Remote Similarity	NPC142142
0.5574	Remote Similarity	NPC156785
0.5545	Remote Similarity	NPC605592
0.5517	Remote Similarity	NPC214621
0.5517	Remote Similarity	NPC34267
0.5505	Remote Similarity	NPC258044
0.5505	Remote Similarity	NPC217387
0.5505	Remote Similarity	NPC471079
0.5495	Remote Similarity	NPC129264
0.5487	Remote Similarity	NPC37668
0.5469	Remote Similarity	NPC231787
0.5462	Remote Similarity	NPC480441
0.5455	Remote Similarity	NPC97817
0.5455	Remote Similarity	NPC471748
0.5446	Remote Similarity	NPC153755
0.544	Remote Similarity	NPC192539
0.5391	Remote Similarity	NPC476472
0.5391	Remote Similarity	NPC294815
0.5391	Remote Similarity	NPC16194
0.5378	Remote Similarity	NPC477895
0.5377	Remote Similarity	NPC175107
0.536	Remote Similarity	NPC209550
0.5345	Remote Similarity	NPC470445
0.534	Remote Similarity	NPC111929
0.534	Remote Similarity	NPC320283
0.534	Remote Similarity	NPC41121
0.5333	Remote Similarity	NPC217520
0.5327	Remote Similarity	NPC224530
0.5317	Remote Similarity	NPC480443
0.531	Remote Similarity	NPC253521
0.531	Remote Similarity	NPC470125
0.531	Remote Similarity	NPC113836
0.5304	Remote Similarity	NPC603079
0.5299	Remote Similarity	NPC470450
0.5294	Remote Similarity	NPC189564
0.5259	Remote Similarity	NPC76831
0.5238	Remote Similarity	NPC145038
0.5238	Remote Similarity	NPC56077
0.5238	Remote Similarity	NPC281131
0.5238	Remote Similarity	NPC253662
0.5238	Remote Similarity	NPC179950
0.5238	Remote Similarity	NPC88789
0.5238	Remote Similarity	NPC491374
0.5225	Remote Similarity	NPC29958
0.5225	Remote Similarity	NPC609888
0.5221	Remote Similarity	NPC144097
0.5217	Remote Similarity	NPC270448
0.521	Remote Similarity	NPC203145
0.5207	Remote Similarity	NPC25523
0.5185	Remote Similarity	NPC259957
0.5175	Remote Similarity	NPC126784
0.5175	Remote Similarity	NPC240306
0.5175	Remote Similarity	NPC241423
0.5175	Remote Similarity	NPC154741
0.5146	Remote Similarity	NPC276222
0.5146	Remote Similarity	NPC274618
0.5146	Remote Similarity	NPC118284
0.5146	Remote Similarity	NPC608147
0.5124	Remote Similarity	NPC219043
0.5122	Remote Similarity	NPC139571
0.5108	Remote Similarity	NPC33083
0.5096	Remote Similarity	NPC67037
0.5096	Remote Similarity	NPC255615
0.5093	Remote Similarity	NPC219904
0.5093	Remote Similarity	NPC48093
0.5089	Remote Similarity	NPC139320
0.5088	Remote Similarity	NPC470444
0.5085	Remote Similarity	NPC287889
0.5048	Remote Similarity	NPC135599
0.5048	Remote Similarity	NPC73855
0.5048	Remote Similarity	NPC113968
0.5048	Remote Similarity	NPC328940
0.5048	Remote Similarity	NPC277174
0.5048	Remote Similarity	NPC606877
0.5043	Remote Similarity	NPC221288
0.5043	Remote Similarity	NPC61904
0.5043	Remote Similarity	NPC194836
0.5043	Remote Similarity	NPC91493
0.5043	Remote Similarity	NPC605081

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488733 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4173
0.1-0.2	4924
0.2-0.3	45
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
0.6286	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