NPASS Compound

Natural Product: NPC480421

Natural Product ID	NPC480421
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	XAHBZJSZQWWSCJ-BYGDYCSISA-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 212223 0 0 0 0 0 0 0 0999 V2000 16.2041 -1.4463 2.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6388 -0.6338 1.6099 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8244 0.1764 1.0980 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6581 0.4026 -0.4027 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1651 0.3581 -0.7408 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6292 -0.9750 -0.4036 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2490 -1.5699 0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2337 -1.0463 -0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6753 -1.9331 -1.2326 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1866 -3.1086 -0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3606 -4.0162 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2419 -3.4072 -1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2677 -2.0448 -1.8876 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5807 -1.3841 -2.0594 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9577 -1.5623 -3.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5996 -1.4839 -0.7806 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4043 -0.9366 -1.1616 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3132 -1.8004 -0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5094 -2.5549 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4752 -1.0539 0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7206 -0.0973 -0.4413 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6943 0.7658 -1.2094 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1443 0.4701 -0.7307 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9676 1.4297 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4150 2.3544 -0.3118 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8896 2.4869 -0.1986 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2296 3.8454 -0.8079 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4528 3.7606 -1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3051 2.8281 -2.7029 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9725 4.0995 -1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9817 3.6026 -0.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4453 4.7762 0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2882 2.4924 1.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 0.6680 -2.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 0.7090 0.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 0.8144 0.4200 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2618 2.2172 0.2654 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6941 2.8272 1.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8322 2.0686 2.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 0.8821 2.7209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 0.1546 1.6361 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6835 0.3613 1.5165 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 -0.7018 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -1.8445 1.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 -0.3775 1.3021 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9377 0.3308 2.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 -0.5313 3.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -1.8371 3.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 -2.9939 4.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 -1.7347 5.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 -2.1745 2.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 -1.6091 1.2863 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7661 -1.4649 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 -2.5188 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 -2.6181 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2973 -1.2702 -0.5915 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5907 -1.2611 -1.3568 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7320 -2.3637 -2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7062 -1.4717 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3828 -0.1841 0.0228 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1077 0.3113 -1.2224 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1516 0.4676 -2.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6023 -0.1679 -3.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0772 1.9831 -2.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 0.1035 -1.9264 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7051 0.4218 -2.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 0.5340 -2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1228 -0.6524 -1.2863 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3320 -1.6377 -2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -0.2195 -0.1694 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7650 0.8087 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 0.3575 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 0.5610 0.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7779 1.8671 0.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1636 -0.5394 -1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4072 0.0305 -1.1817 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.3280 0.0034 -2.3482 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5168 -0.9084 -2.2007 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.1314 -0.9196 -0.8354 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.3075 -0.0448 0.0547 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.7910 0.0107 1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0895 0.4681 1.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6446 0.5887 2.7717 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.0309 2.0168 3.1059 C 0 0 1 0 0 0 0 0 0 0 0 0 -17.1423 2.3838 2.1118 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.2503 1.3814 2.1134 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.7795 -0.0434 2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7410 -0.2619 2.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.9849 1.5660 0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6075 2.4182 0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.5903 2.0492 4.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9927 -0.5092 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4771 -0.5642 -0.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2323 -2.1805 -2.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7476 1.2921 -2.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3592 -0.5361 0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 4.0791 1.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 2.2976 -0.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4246 -2.6230 0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0417 0.6901 -2.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3772 -0.5577 -1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8185 1.4136 1.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7722 -0.8262 3.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9453 -2.1895 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4141 -2.0497 3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8315 -0.0126 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7735 -0.3222 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1109 1.3865 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7242 1.2099 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8767 -1.6522 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5094 -2.3847 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0496 -3.6663 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0556 -4.9370 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9547 -4.3715 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6125 -1.8294 -2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4877 -0.2670 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9026 -1.8027 -3.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2536 -1.0333 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7669 -2.5752 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4415 -2.0473 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 -3.6087 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 -2.6556 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0286 -0.5515 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5546 1.8592 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0293 0.5471 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9995 2.1510 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4945 1.7138 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3593 3.5355 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6258 4.7410 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6262 1.9650 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0381 3.5844 -2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8448 5.1889 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9796 4.4197 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6390 2.9973 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 0.3914 -2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 0.2073 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 2.8945 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 3.1408 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 1.8446 3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 2.6711 3.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 -0.9186 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9917 0.3119 2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 1.3334 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 0.0395 4.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -0.6907 3.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 -2.6150 4.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -3.6152 3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -3.6403 4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 -2.7159 5.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -0.8720 4.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 -1.7793 5.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -1.8947 2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 -3.3073 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 -2.3924 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -3.4238 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8133 -3.3919 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6378 -2.9837 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5108 -0.6597 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7999 -2.4084 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5132 -3.3435 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1652 -2.1840 -3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3551 -1.9248 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4977 -2.1567 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7710 0.5672 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5707 1.2960 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7593 -0.5976 -4.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4317 -0.8858 -3.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0424 0.5939 -4.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0627 2.4627 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2855 2.4561 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7724 2.1059 -3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 0.8201 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6050 -0.2830 -3.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 1.4151 -3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 0.6060 -2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 1.4859 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4668 -2.0513 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 -2.5003 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 -1.1491 -3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 0.3494 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 1.6582 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 1.2630 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 1.3900 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 -0.2388 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 0.5881 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 2.5619 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2210 1.0990 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7578 -0.3912 -3.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3026 -0.5080 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0976 -1.9600 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2742 0.9772 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7839 -1.0245 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0962 0.5940 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8904 0.2809 3.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2285 2.7271 2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5730 3.3650 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9731 1.5338 2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6012 -0.7445 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4517 -0.3841 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8173 0.8363 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6672 3.3388 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3048 2.7526 4.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9104 -0.9855 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8061 -2.7398 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0653 1.1901 -3.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9029 -1.1738 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 4.4707 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 3.2718 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7279 -1.7156 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5598 -0.0532 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6741 -0.1965 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2878 2.1191 1.2055 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 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 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 26 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 1 0 27 32 1 1 26 33 1 0 22 34 1 0 21 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 45 43 1 1 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 48 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 6 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 62 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 6 68 70 1 0 70 71 1 1 70 72 1 0 72 73 1 0 73 74 1 0 61 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 86 89 1 0 85 90 1 0 84 91 1 0 80 92 1 0 79 93 1 0 78 94 1 0 77 95 1 0 60 96 1 0 38 97 1 0 37 98 1 0 10 99 1 0 5100 1 0 4101 1 0 3102 1 0 7 2 1 0 14 9 1 0 23 17 1 0 31 25 1 0 41 36 1 0 52 45 1 0 70 53 1 0 92 76 1 0 73 45 1 0 88 83 1 0 68 56 1 0 65 57 1 0 1103 1 0 1104 1 0 1105 1 0 2106 1 1 3107 1 6 4108 1 1 5109 1 1 6110 1 6 9111 1 6 10112 1 1 11113 1 0 11114 1 0 13115 1 6 14116 1 1 15117 1 0 17118 1 6 18119 1 1 19120 1 0 19121 1 0 19122 1 0 21123 1 6 22124 1 6 23125 1 1 25126 1 1 26127 1 6 28128 1 0 28129 1 0 29130 1 0 30131 1 0 30132 1 0 32133 1 0 33134 1 0 34135 1 0 36136 1 6 37137 1 6 38138 1 6 39139 1 0 39140 1 0 41141 1 1 46142 1 0 46143 1 0 47144 1 0 47145 1 0 49146 1 0 49147 1 0 49148 1 0 50149 1 0 50150 1 0 50151 1 0 51152 1 0 51153 1 0 52154 1 6 54155 1 0 55156 1 0 55157 1 0 56158 1 1 58159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 1 61165 1 1 63166 1 0 63167 1 0 63168 1 0 64169 1 0 64170 1 0 64171 1 0 65172 1 1 66173 1 0 66174 1 0 67175 1 0 67176 1 0 69177 1 0 69178 1 0 69179 1 0 71180 1 0 71181 1 0 71182 1 0 72183 1 0 72184 1 0 73185 1 6 74186 1 0 76187 1 1 77188 1 6 78189 1 6 79190 1 1 80191 1 6 81192 1 0 81193 1 0 83194 1 1 84195 1 1 85196 1 1 86197 1 1 87198 1 0 87199 1 0 89200 1 0 90201 1 0 91202 1 0 93203 1 0 94204 1 0 95205 1 0 96206 1 0 97207 1 0 98208 1 0 99209 1 0 100210 1 0 101211 1 0 102212 1 0 M END

Standard InCHIKey	XAHBZJSZQWWSCJ-BYGDYCSISA-N
Standard InCHI	InChI=1S/C68H110O34/c1-25-37(75)41(79)44(82)56(94-25)98-49-32(73)21-90-55(46(49)84)97-48-26(2)95-58(47(85)50(48)99-60-52(86)67(88,23-69)24-93-60)100-51-39(77)31(72)20-91-59(51)102-61(87)68-15-14-62(3,4)16-28(68)27-10-11-35-64(7)17-29(70)53(63(5,6)34(64)12-13-65(35,8)66(27,9)18-36(68)74)101-57-45(83)42(80)40(78)33(96-57)22-92-54-43(81)38(76)30(71)19-89-54/h10,25-26,28-60,69-86,88H,11-24H2,1-9H3/t25-,26-,28-,29-,30-,31+,32-,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,64-,65+,66+,67+,68+/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@H](CO[C@H]([C@@H]1O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O)O[C@@H]1[C@H]([C@@H](CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1470.69	Volume:	1375.601 ? Van der Waals volume.
Dense:	1.069	LogP:	0.665 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.34 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.681 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	68.0
TPSA:	530.66 ? Topological Polar Surface Area.	H-Bond Acceptor:	34.0
H-Bond Donor:	19.0	Rings:	12.0
Heavy Atoms:	34.0

MedChem Properties

QED Drug-Likeness Score:	0.039	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.413	Fsp³:	0.956
MCE-18:	264.331 ? 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:	0.669	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? 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:	0.375	Promiscuous compounds:	0.31

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.176	MDCK Permeability:	-4.92
Pgp-inhibitor:	0.0	Pgp-substrate:	0.999
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):	0.943
20% Bioavailability (F20%):	0.642	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.06
Plasma Protein Binding (PPB):	63.057%	Volume Distribution (VD):	-0.333
Fu:	18.813% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? 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):

-1.075

Half-life (T1/2):

4.478

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.738	Drug-induced Liver Injury (DILI):	0.963
AMES Toxicity:	0.996	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.005	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.745	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.145	RPMI-8226 Immunitoxicity:	0.713
A549 Cytotoxicity:	0.997	Hek293 Cytotoxicity:	0.793
BCF:	0.86 ? 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:	3.364 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.93 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.874 ? 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
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30931559]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28688	Aster tataricus	Species	Asteraceae	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
Inhibition	1

Activity Type	# Activity
Cell line	2

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	=	2700.0	nM	PMID[30931559]
NPT113	Cell line	RAW264.7	Mus musculus	Inhibition	>	50.0	%	PMID[30931559]

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 NPC480421 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	25606
0.1-0.2	21024
0.2-0.3	2396
0.3-0.4	524
0.4-0.5	183
0.5-0.6	80
0.6-0.7	23
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7969	Intermediate Similarity	NPC142151
0.7863	Intermediate Similarity	NPC480422
0.7786	Intermediate Similarity	NPC51099
0.7778	Intermediate Similarity	NPC480418
0.771	Intermediate Similarity	NPC480417
0.7692	Intermediate Similarity	NPC267694
0.7674	Intermediate Similarity	NPC144644
0.7674	Intermediate Similarity	NPC170407
0.7444	Intermediate Similarity	NPC68767
0.7405	Intermediate Similarity	NPC37860
0.7364	Intermediate Similarity	NPC13998
0.7259	Intermediate Similarity	NPC153673
0.7185	Intermediate Similarity	NPC102505
0.7185	Intermediate Similarity	NPC293031
0.7185	Intermediate Similarity	NPC488514
0.7143	Intermediate Similarity	NPC309223
0.7101	Intermediate Similarity	NPC275225
0.7054	Intermediate Similarity	NPC480423
0.7007	Intermediate Similarity	NPC110385
0.675	Remote Similarity	NPC480420
0.6692	Remote Similarity	NPC85154
0.6519	Remote Similarity	NPC237191
0.6493	Remote Similarity	NPC471577
0.6479	Remote Similarity	NPC8524
0.6471	Remote Similarity	NPC286457
0.6434	Remote Similarity	NPC33012
0.6397	Remote Similarity	NPC473386
0.635	Remote Similarity	NPC473452
0.6212	Remote Similarity	NPC815
0.6197	Remote Similarity	NPC224381
0.6197	Remote Similarity	NPC220160
0.6187	Remote Similarity	NPC471580
0.6103	Remote Similarity	NPC480419
0.6094	Remote Similarity	NPC164389
0.6074	Remote Similarity	NPC123522
0.6071	Remote Similarity	NPC475514
0.604	Remote Similarity	NPC489208
0.6038	Remote Similarity	NPC472270
0.6038	Remote Similarity	NPC112492
0.6026	Remote Similarity	NPC485563
0.6015	Remote Similarity	NPC104137
0.6015	Remote Similarity	NPC26626
0.585	Remote Similarity	NPC489209
0.5849	Remote Similarity	NPC23020
0.5846	Remote Similarity	NPC488526
0.5833	Remote Similarity	NPC475584
0.5833	Remote Similarity	NPC475152
0.5806	Remote Similarity	NPC475394
0.5793	Remote Similarity	NPC70809
0.5683	Remote Similarity	NPC475899
0.568	Remote Similarity	NPC488513
0.5674	Remote Similarity	NPC488560
0.5646	Remote Similarity	NPC482010
0.5639	Remote Similarity	NPC488517
0.5594	Remote Similarity	NPC21691
0.5591	Remote Similarity	NPC475208
0.5548	Remote Similarity	NPC236638
0.5548	Remote Similarity	NPC294453
0.5517	Remote Similarity	NPC470876
0.551	Remote Similarity	NPC302543
0.5478	Remote Similarity	NPC472268
0.5465	Remote Similarity	NPC476113
0.5442	Remote Similarity	NPC202828
0.5442	Remote Similarity	NPC119592
0.5417	Remote Similarity	NPC4749
0.5414	Remote Similarity	NPC297950
0.5316	Remote Similarity	NPC484831
0.5316	Remote Similarity	NPC484830
0.5315	Remote Similarity	NPC123199
0.5312	Remote Similarity	NPC484829
0.5302	Remote Similarity	NPC33068
0.5291	Remote Similarity	NPC475527
0.528	Remote Similarity	NPC475892
0.528	Remote Similarity	NPC233223
0.528	Remote Similarity	NPC183816
0.528	Remote Similarity	NPC43589
0.5278	Remote Similarity	NPC475160
0.5278	Remote Similarity	NPC283417
0.5278	Remote Similarity	NPC200049
0.5278	Remote Similarity	NPC473714
0.5259	Remote Similarity	NPC232237
0.5244	Remote Similarity	NPC311178
0.5241	Remote Similarity	NPC472269
0.5235	Remote Similarity	NPC305981
0.5235	Remote Similarity	NPC481081
0.5223	Remote Similarity	NPC475177
0.5211	Remote Similarity	NPC60557
0.5211	Remote Similarity	NPC67857
0.5208	Remote Similarity	NPC475209
0.52	Remote Similarity	NPC261506
0.52	Remote Similarity	NPC4328
0.5192	Remote Similarity	NPC478822
0.5175	Remote Similarity	NPC79643
0.517	Remote Similarity	NPC476068
0.5168	Remote Similarity	NPC293330
0.5154	Remote Similarity	NPC1046
0.5118	Remote Similarity	NPC322904
0.5113	Remote Similarity	NPC173583
0.5109	Remote Similarity	NPC105800
0.5105	Remote Similarity	NPC76972
0.5105	Remote Similarity	NPC469782
0.5105	Remote Similarity	NPC204414
0.5103	Remote Similarity	NPC135904
0.5101	Remote Similarity	NPC41061
0.5101	Remote Similarity	NPC227551
0.5099	Remote Similarity	NPC298034
0.5099	Remote Similarity	NPC71065
0.5098	Remote Similarity	NPC250247
0.5077	Remote Similarity	NPC238935
0.5071	Remote Similarity	NPC481079
0.5068	Remote Similarity	NPC57484
0.5065	Remote Similarity	NPC478825
0.5063	Remote Similarity	NPC475368
0.5061	Remote Similarity	NPC300655
0.5061	Remote Similarity	NPC196874
0.5036	Remote Similarity	NPC305267
0.5035	Remote Similarity	NPC295823
0.5035	Remote Similarity	NPC174720
0.5035	Remote Similarity	NPC475467
0.5035	Remote Similarity	NPC69811
0.5034	Remote Similarity	NPC473645
0.503	Remote Similarity	NPC222951

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC480421 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7969
0.1-0.2	1152
0.2-0.3	29
0.3-0.4	0
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