NPASS Compound

Natural Product: NPC488560

Natural Product ID	NPC488560
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	PXFMPKJBXCYNQD-NBWKLQASSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 177186 0 0 0 0 0 0 0 0999 V2000 13.9131 0.9979 2.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7582 0.4779 1.3915 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6703 -0.7261 1.1580 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0038 -1.5812 0.1109 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3394 -0.6293 -0.8944 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2329 0.1457 -0.2442 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4559 0.0360 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2495 1.5067 -0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0272 1.9615 -0.9904 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2145 2.5708 -2.3410 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8347 1.5266 -3.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9706 0.4614 -3.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0202 2.9438 -2.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0490 3.3793 -2.0536 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7011 4.0746 -0.8705 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4256 3.0037 -0.0589 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4784 2.3449 0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5988 5.0490 -1.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4507 2.2404 -1.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 2.1979 -1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5002 0.9228 -1.1725 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2630 -0.2926 -1.6260 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3369 -1.3219 -2.2588 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1036 -1.5375 -1.4166 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7531 -0.3332 -0.6015 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1276 0.8123 -1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -0.2738 -0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0215 -0.1632 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 -0.1085 1.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 -0.1054 1.5329 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6603 0.0105 3.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -1.2701 3.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 -2.3802 3.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 -3.6731 3.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 -2.3641 4.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 -2.4999 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 -1.2799 0.9777 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4951 -0.9514 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 -1.7691 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 -1.6407 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 -0.6608 -0.4415 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4860 -0.4999 -0.9584 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5288 -0.2863 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1929 -1.8455 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6497 -1.8069 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3881 -0.6868 -0.3154 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6580 0.5730 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0730 1.5529 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1772 1.2249 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 0.4984 -0.1106 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4819 1.8171 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 1.7678 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2964 0.5634 -0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4161 0.9540 -1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 0.2335 0.8996 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0343 -0.2394 2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 1.4040 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 1.1868 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6591 -0.4961 -0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6903 -0.8632 -0.0095 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8125 0.1415 0.0373 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0482 -0.4386 -0.6058 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6377 -0.7565 -2.0534 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5329 -1.7897 -1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2329 -2.0404 -0.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1644 0.3888 -2.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1478 0.3797 -0.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2681 -0.2913 -0.0163 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.7971 0.4275 1.1733 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.1942 -0.0154 1.5524 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.0698 -0.0921 0.3108 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.3560 -1.0205 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1910 -0.3894 -1.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1436 1.1593 -0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.7135 0.9297 2.4325 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9689 0.1388 2.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0608 0.6327 1.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3671 -2.6472 -0.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 -0.8991 -3.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9212 -0.9331 -0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8245 -1.4918 -1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9687 -2.3512 0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9037 -0.2836 0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8995 1.0625 3.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2911 2.0273 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 0.3404 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0414 1.2386 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7571 -1.3236 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6856 -2.2296 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1465 -0.0199 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2662 -0.3398 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3586 1.0838 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9368 3.4166 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8960 2.0022 -4.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8559 1.2826 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1262 -0.0622 -4.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2971 4.0326 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9167 4.5386 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1699 3.5079 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4106 2.7087 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4251 5.0711 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7888 2.3340 -2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6290 3.0380 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6642 0.9922 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0061 -0.0078 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.2552 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -1.7899 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 -0.2951 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 0.4481 3.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 0.7678 3.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 -1.5007 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 -1.1408 4.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 -3.7162 2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 -3.5266 4.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -4.5380 3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 -2.9456 5.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 -1.3502 4.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -2.8251 3.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 -2.8940 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 -3.3548 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -1.5706 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -2.6331 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 -1.2937 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -2.6549 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 -1.1644 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 -0.9962 -2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5113 -0.5734 -2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 0.7120 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9542 -2.2592 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7369 -2.5629 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9157 -1.7830 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 -2.8110 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6072 -1.1064 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9327 1.2138 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1944 1.6631 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6860 2.5758 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5165 0.4020 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3710 1.7403 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0672 1.8347 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 0.1877 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0143 2.5494 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 2.2532 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 2.6921 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 1.9479 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 2.0771 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 0.4599 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 0.7381 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 0.1122 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 -1.3594 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 0.1645 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 1.7059 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 2.3113 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 2.0020 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 1.3327 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3500 -1.2173 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5200 1.0096 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3340 -1.4273 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5069 -1.1369 -2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8725 -2.7308 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6268 -1.4831 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8842 1.0726 -2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9572 -1.3224 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7995 1.5192 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1457 -1.0404 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0636 -0.4848 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9780 -1.2484 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0651 -1.9703 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1189 1.3802 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0575 1.6825 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5627 -0.7608 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2874 0.4863 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9346 -3.4280 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 -1.2335 -4.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 -0.5210 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8466 -1.6599 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4166 -2.7701 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6270 -0.5163 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 14 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 2 0 30 28 1 6 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 6 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 6 53 55 1 0 55 56 1 1 55 57 1 0 57 58 1 0 46 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 63 66 1 0 62 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 71 74 1 0 70 75 1 0 69 76 1 0 61 77 1 0 24 78 1 0 23 79 1 0 22 80 1 0 5 81 1 0 4 82 1 0 3 83 1 0 7 2 1 0 16 9 1 0 26 21 1 0 58 30 1 0 65 60 1 0 73 68 1 0 37 30 1 0 55 38 1 0 53 41 1 0 50 42 1 0 1 84 1 0 1 85 1 0 1 86 1 0 2 87 1 6 3 88 1 1 4 89 1 6 5 90 1 6 6 91 1 1 9 92 1 6 10 93 1 1 11 94 1 0 11 95 1 0 12 96 1 0 14 97 1 6 15 98 1 1 16 99 1 1 17100 1 0 18101 1 0 20102 1 0 20103 1 0 21104 1 1 22105 1 6 23106 1 6 24107 1 6 25108 1 1 31109 1 0 31110 1 0 32111 1 0 32112 1 0 34113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 6 39122 1 0 40123 1 0 40124 1 0 41125 1 1 43126 1 0 43127 1 0 43128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 1 48134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 49139 1 0 50140 1 1 51141 1 0 51142 1 0 52143 1 0 52144 1 0 54145 1 0 54146 1 0 54147 1 0 56148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 58154 1 0 60155 1 1 61156 1 6 62157 1 1 63158 1 6 64159 1 0 64160 1 0 66161 1 0 68162 1 1 69163 1 6 70164 1 1 71165 1 1 72166 1 0 72167 1 0 74168 1 0 75169 1 0 76170 1 0 77171 1 0 78172 1 0 79173 1 0 80174 1 0 81175 1 0 82176 1 0 83177 1 0 M END

Standard InCHIKey	PXFMPKJBXCYNQD-NBWKLQASSA-N
Standard InCHI	InChI=1S/C58H94O25/c1-24-34(62)37(65)41(69)50(77-24)82-46-29(20-59)78-47(43(71)39(46)67)76-23-30-36(64)38(66)42(70)51(79-30)83-52(73)58-17-15-53(2,3)19-26(58)25-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-57(32,8)56(25,7)16-18-58)80-49-44(72)45(28(61)22-75-49)81-48-40(68)35(63)27(60)21-74-48/h9,24,26-51,59-72H,10-23H2,1-8H3/t24-,26-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44+,45-,46+,47+,48-,49-,50-,51-,55-,56+,57+,58-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1190.61	Volume:	1140.642 ? Van der Waals volume.
Dense:	1.044	LogP:	1.348 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.137 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.081 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	13.0	Rigid Bonds:	57.0
TPSA:	392.59 ? Topological Polar Surface Area.	H-Bond Acceptor:	25.0
H-Bond Donor:	14.0	Rings:	10.0
Heavy Atoms:	25.0

MedChem Properties

QED Drug-Likeness Score:	0.058	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.142	Fsp³:	0.948
MCE-18:	215.327 ? 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:	0.804	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.009 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.252	Promiscuous compounds:	0.07

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.808	MDCK Permeability:	-4.992
Pgp-inhibitor:	0.0	Pgp-substrate:	0.819
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):	0.999
20% Bioavailability (F20%):	0.958	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.011	MRP1:	0.002
Plasma Protein Binding (PPB):	66.487%	Volume Distribution (VD):	-0.306
Fu:	16.898% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.001
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.001	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:	0.14
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.001
HLM stability:	0.519 ? 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):

-0.694

Half-life (T1/2):

3.846

ADMET: Toxicity

hERG Blockers:	0.002	hERG Blockers (10um):	0.003
Human Hepatotoxicity (H-HT):	0.808	Drug-induced Liver Injury (DILI):	0.987
AMES Toxicity:	0.99	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.024	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.813	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.352	RPMI-8226 Immunitoxicity:	0.451
A549 Cytotoxicity:	0.988	Hek293 Cytotoxicity:	0.529
BCF:	1.701 ? 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:	3.825 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.288 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.5 ? 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
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[31301930]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8622	Stauntonia hexaphylla	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell line	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
NPT113	Cell line	RAW264.7	Mus musculus	IC50	>	50000.0	nM	PMID[31301930]

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 NPC488560 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	23954
0.1-0.2	22129
0.2-0.3	2587
0.3-0.4	669
0.4-0.5	299
0.5-0.6	93
0.6-0.7	56
0.7-0.8	0
0.8-0.85	6
0.85-0.9	2
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.934	High Similarity	NPC475160
0.934	High Similarity	NPC473714
0.9126	High Similarity	NPC295823
0.9126	High Similarity	NPC174720
0.9126	High Similarity	NPC475467
0.8909	High Similarity	NPC476068
0.8649	High Similarity	NPC481080
0.8435	Intermediate Similarity	NPC236638
0.8435	Intermediate Similarity	NPC294453
0.8411	Intermediate Similarity	NPC241909
0.8151	Intermediate Similarity	NPC250247
0.8108	Intermediate Similarity	NPC60557
0.8108	Intermediate Similarity	NPC67857
0.7966	Intermediate Similarity	NPC305981
0.7917	Intermediate Similarity	NPC224381
0.7899	Intermediate Similarity	NPC261506
0.7899	Intermediate Similarity	NPC4328
0.7895	Intermediate Similarity	NPC135904
0.7815	Intermediate Similarity	NPC202828
0.7815	Intermediate Similarity	NPC119592
0.7797	Intermediate Similarity	NPC41061
0.7797	Intermediate Similarity	NPC227551
0.7731	Intermediate Similarity	NPC43550
0.7667	Intermediate Similarity	NPC481081
0.7647	Intermediate Similarity	NPC475514
0.7565	Intermediate Similarity	NPC192600
0.7541	Intermediate Similarity	NPC70809
0.7478	Intermediate Similarity	NPC76972
0.7478	Intermediate Similarity	NPC469782
0.7478	Intermediate Similarity	NPC204414
0.7453	Intermediate Similarity	NPC475516
0.7431	Intermediate Similarity	NPC104071
0.7381	Intermediate Similarity	NPC480422
0.7364	Intermediate Similarity	NPC102439
0.7317	Intermediate Similarity	NPC298034
0.7317	Intermediate Similarity	NPC71065
0.7288	Intermediate Similarity	NPC155410
0.7288	Intermediate Similarity	NPC123199
0.7273	Intermediate Similarity	NPC110633
0.7264	Intermediate Similarity	NPC48499
0.7227	Intermediate Similarity	NPC100639
0.7213	Intermediate Similarity	NPC258617
0.7193	Intermediate Similarity	NPC481079
0.7154	Intermediate Similarity	NPC65105
0.7143	Intermediate Similarity	NPC148417
0.7119	Intermediate Similarity	NPC79643
0.7097	Intermediate Similarity	NPC136768
0.7059	Intermediate Similarity	NPC165204
0.704	Intermediate Similarity	NPC309223
0.7	Intermediate Similarity	NPC295371
0.6929	Remote Similarity	NPC220160
0.6842	Remote Similarity	NPC63159
0.6822	Remote Similarity	NPC102505
0.6822	Remote Similarity	NPC488514
0.678	Remote Similarity	NPC481078
0.6765	Remote Similarity	NPC472268
0.6757	Remote Similarity	NPC173583
0.675	Remote Similarity	NPC475287
0.672	Remote Similarity	NPC13998
0.6691	Remote Similarity	NPC297950
0.664	Remote Similarity	NPC57484
0.6609	Remote Similarity	NPC46665
0.6579	Remote Similarity	NPC112352
0.6528	Remote Similarity	NPC469776
0.65	Remote Similarity	NPC473826
0.6491	Remote Similarity	NPC469946
0.6395	Remote Similarity	NPC32723
0.6387	Remote Similarity	NPC114484
0.6372	Remote Similarity	NPC235405
0.6357	Remote Similarity	NPC293330
0.6351	Remote Similarity	NPC481323
0.6351	Remote Similarity	NPC469778
0.6316	Remote Similarity	NPC249848
0.6316	Remote Similarity	NPC107966
0.6306	Remote Similarity	NPC90856
0.6301	Remote Similarity	NPC472269
0.6299	Remote Similarity	NPC85154
0.6293	Remote Similarity	NPC223301
0.6293	Remote Similarity	NPC171544
0.6277	Remote Similarity	NPC475368
0.6271	Remote Similarity	NPC235438
0.6267	Remote Similarity	NPC135334
0.625	Remote Similarity	NPC104372
0.6239	Remote Similarity	NPC30735
0.623	Remote Similarity	NPC187290
0.6225	Remote Similarity	NPC481324
0.6218	Remote Similarity	NPC297263
0.6186	Remote Similarity	NPC101744
0.6174	Remote Similarity	NPC58448
0.6106	Remote Similarity	NPC29069
0.6103	Remote Similarity	NPC8524
0.6098	Remote Similarity	NPC31838
0.6081	Remote Similarity	NPC469775
0.6074	Remote Similarity	NPC480417
0.6066	Remote Similarity	NPC301449
0.6066	Remote Similarity	NPC601290
0.6065	Remote Similarity	NPC295941
0.6058	Remote Similarity	NPC33012
0.605	Remote Similarity	NPC159309
0.605	Remote Similarity	NPC473459
0.605	Remote Similarity	NPC86222
0.6036	Remote Similarity	NPC128925
0.6032	Remote Similarity	NPC123522
0.6018	Remote Similarity	NPC214484
0.6016	Remote Similarity	NPC470218
0.6016	Remote Similarity	NPC471550
0.5985	Remote Similarity	NPC161717
0.5983	Remote Similarity	NPC39211
0.596	Remote Similarity	NPC469774
0.5954	Remote Similarity	NPC286457
0.5938	Remote Similarity	NPC475209
0.5902	Remote Similarity	NPC134835
0.5897	Remote Similarity	NPC473373
0.5854	Remote Similarity	NPC281148
0.5844	Remote Similarity	NPC100925
0.5798	Remote Similarity	NPC263756
0.5798	Remote Similarity	NPC76497
0.5778	Remote Similarity	NPC302543
0.5769	Remote Similarity	NPC469777
0.5758	Remote Similarity	NPC473386
0.5739	Remote Similarity	NPC204458
0.5738	Remote Similarity	NPC475591
0.5738	Remote Similarity	NPC236870
0.5726	Remote Similarity	NPC73318
0.5714	Remote Similarity	NPC480418
0.5692	Remote Similarity	NPC480419
0.5691	Remote Similarity	NPC222580
0.569	Remote Similarity	NPC1046
0.569	Remote Similarity	NPC78046
0.5674	Remote Similarity	NPC480421
0.5672	Remote Similarity	NPC470876
0.5667	Remote Similarity	NPC161674
0.566	Remote Similarity	NPC469772
0.5656	Remote Similarity	NPC40775
0.5656	Remote Similarity	NPC10607
0.5656	Remote Similarity	NPC251768
0.5656	Remote Similarity	NPC488526
0.5649	Remote Similarity	NPC191827
0.5635	Remote Similarity	NPC80986
0.5625	Remote Similarity	NPC114287
0.5606	Remote Similarity	NPC471577
0.5592	Remote Similarity	NPC23020
0.5591	Remote Similarity	NPC104137
0.5591	Remote Similarity	NPC26626
0.559	Remote Similarity	NPC469773
0.5584	Remote Similarity	NPC472270
0.5584	Remote Similarity	NPC112492
0.5583	Remote Similarity	NPC157868
0.5565	Remote Similarity	NPC475504
0.5547	Remote Similarity	NPC11242
0.5541	Remote Similarity	NPC45606
0.5537	Remote Similarity	NPC213674
0.5528	Remote Similarity	NPC164389
0.552	Remote Similarity	NPC601659
0.55	Remote Similarity	NPC150400
0.5492	Remote Similarity	NPC192791
0.5484	Remote Similarity	NPC68175
0.5481	Remote Similarity	NPC473452
0.5478	Remote Similarity	NPC256798
0.5447	Remote Similarity	NPC160415
0.5441	Remote Similarity	NPC471580
0.544	Remote Similarity	NPC609763
0.5407	Remote Similarity	NPC21691
0.5403	Remote Similarity	NPC173859
0.5403	Remote Similarity	NPC148603
0.5403	Remote Similarity	NPC480475
0.5397	Remote Similarity	NPC469821
0.5379	Remote Similarity	NPC475899
0.5372	Remote Similarity	NPC480420
0.536	Remote Similarity	NPC105800
0.5333	Remote Similarity	NPC4749
0.5323	Remote Similarity	NPC117714
0.531	Remote Similarity	NPC237503
0.529	Remote Similarity	NPC471385
0.5285	Remote Similarity	NPC473343
0.5268	Remote Similarity	NPC167383
0.5263	Remote Similarity	NPC470911
0.5259	Remote Similarity	NPC54636
0.5238	Remote Similarity	NPC470515
0.5224	Remote Similarity	NPC251263
0.521	Remote Similarity	NPC189884
0.521	Remote Similarity	NPC138334
0.5197	Remote Similarity	NPC220838
0.5164	Remote Similarity	NPC139894
0.5163	Remote Similarity	NPC475584
0.5163	Remote Similarity	NPC475152
0.5161	Remote Similarity	NPC485563
0.5159	Remote Similarity	NPC232237
0.5135	Remote Similarity	NPC489208
0.5132	Remote Similarity	NPC475394
0.5123	Remote Similarity	NPC488203
0.5115	Remote Similarity	NPC36831
0.5111	Remote Similarity	NPC166422
0.5111	Remote Similarity	NPC219180
0.5081	Remote Similarity	NPC473884
0.5081	Remote Similarity	NPC470512
0.5081	Remote Similarity	NPC488516
0.5079	Remote Similarity	NPC109588
0.5079	Remote Similarity	NPC309714

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488560 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7698
0.1-0.2	1401
0.2-0.3	48
0.3-0.4	3
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data