NPASS Compound

Natural Product: NPC481270

Natural Product ID	NPC481270
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	CLKOFPXJLQSYAH-ABRJDSQDSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	10909430
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0003297] Organic Polymers [CHEMONTID:0003298] Polypeptides

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 203206 0 0 0 0 0 0 0 0999 V2000 13.7875 4.7645 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5837 3.2613 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8673 2.5148 0.5524 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5671 2.5749 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7579 1.1144 1.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8092 0.2743 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7611 0.5336 -0.3266 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0255 -0.4180 -0.9902 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4444 -1.8488 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0905 -1.4832 0.0547 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5787 -0.3612 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5995 -0.3934 -1.3875 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2112 -0.3618 -1.1520 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8930 -1.7677 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2154 -2.8552 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9608 -4.2094 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2315 -2.8369 -2.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6198 0.6332 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7050 0.2261 0.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0445 1.0591 1.5427 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7379 1.2480 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9158 0.0595 3.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6229 -1.1046 3.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8031 -1.4011 3.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 -2.1232 2.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 0.5562 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 0.1159 0.9172 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -0.0086 -0.4821 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2910 -1.2204 -1.0387 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6009 -1.4850 -2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 -2.4137 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 -3.0939 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1464 1.1612 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 1.4402 -0.8641 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 1.2800 -0.2295 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9002 1.7980 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 2.3308 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 1.4982 2.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 0.1235 2.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 -0.6391 2.4121 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 -0.4788 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9097 -1.3279 2.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8997 -2.3165 3.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 -3.3402 3.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -4.5850 3.3921 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 -3.0614 2.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8122 -2.2427 0.8573 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6446 -2.5779 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0840 -2.1005 -0.0885 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6723 -2.6537 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0556 -2.3228 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3586 -1.1379 -1.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1455 -3.2094 -1.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8382 -2.5579 0.9939 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5189 -2.1681 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8342 -0.7874 2.3994 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2108 -0.7552 2.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3626 -1.0587 2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9301 -2.2717 1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9887 -2.0475 0.9918 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1065 -0.7441 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1395 -0.1341 1.4847 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7548 0.1529 1.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4359 1.3681 1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3303 2.3476 0.3597 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3535 3.4186 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7027 2.9806 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1344 2.0676 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4135 1.7956 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4425 2.5714 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0564 3.4729 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7966 3.7650 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0036 2.7365 0.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0522 2.8573 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7364 2.5389 -2.0139 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8647 2.1927 -2.8417 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9301 3.2186 -3.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6551 1.5735 -4.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9906 0.2381 -4.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 1.9111 -2.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 1.5518 -2.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5765 0.6588 -1.7720 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7101 -0.8178 -2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 -1.6081 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 -3.0664 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -3.5338 -0.5641 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 0.9307 -1.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 1.6993 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 3.0756 -1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 2.0450 -3.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8961 3.4174 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1695 1.8606 2.7519 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0685 -3.1833 2.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2728 -3.4932 -0.9882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 0.7090 1.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 1.9332 -2.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1448 0.5813 3.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9787 1.9270 -0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3015 -0.2752 0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0756 0.5369 1.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8064 5.2295 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1746 5.2222 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4533 4.9355 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0913 3.2024 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9171 2.9588 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5617 3.0503 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9345 2.3051 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9606 3.6310 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4561 1.9252 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3805 1.1113 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0721 -0.3132 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4993 -2.4956 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7461 -2.2585 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6482 -0.3142 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8511 -1.7493 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5335 -1.8294 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2448 -2.8272 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5098 -5.0018 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 -4.3748 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3097 -4.0933 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7118 -3.3610 -3.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0278 -1.8254 -3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 -3.3585 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 2.0720 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1336 2.0082 3.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7350 1.7992 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5330 0.4162 4.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -0.2406 4.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0241 -2.7501 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 0.0608 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -0.8198 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -1.2740 -3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 -0.7498 -2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 -2.4984 -2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -3.1724 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -2.2648 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 -2.3691 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 -3.7674 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 -3.7972 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 0.1351 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 2.5392 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 0.8944 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 2.3945 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 3.3691 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 1.5308 3.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 2.0541 3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 -0.1091 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -0.5284 2.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8591 -0.8252 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8470 -2.8045 3.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6696 -1.7337 4.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4184 -5.3747 3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7641 -3.2644 3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0710 -1.0248 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0534 -2.3318 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5558 -3.7691 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6457 -3.4677 -2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1483 -0.5483 3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4277 0.2496 3.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2735 -1.4603 3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6678 -3.2772 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8531 -0.2433 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9945 0.8791 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6703 1.7289 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3781 3.8024 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1080 4.2854 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3472 1.4350 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7221 1.0784 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4555 2.3681 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9171 4.0892 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5272 4.4899 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5270 3.6653 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4169 1.3251 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7575 2.6742 -3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5940 4.1098 -3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3525 3.5981 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1559 2.2811 -4.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 1.4141 -4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9473 0.2968 -4.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9580 -0.1818 -3.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4985 -0.5230 -4.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 0.3872 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2826 -0.9037 -3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 -1.2023 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 -1.3076 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.1628 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6753 -3.5001 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 -3.5543 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 -2.8457 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -4.4053 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 3.3013 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7121 2.4564 -4.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 3.4927 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5037 1.4325 3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8717 -4.1670 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 -4.3679 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2388 1.4375 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 2.7962 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2178 0.8879 3.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0660 2.5795 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5645 0.2751 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2674 0.0181 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1299 -0.1090 1.8613 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 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 13 18 1 0 18 19 2 3 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 20 26 1 0 26 27 2 3 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 28 33 1 0 33 34 2 3 34 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 2 3 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 3 44 46 1 0 42 47 1 0 47 48 2 3 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 49 54 1 0 54 55 2 3 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 61 62 1 0 56 63 1 0 63 64 2 3 64 65 1 0 65 66 1 0 66 67 1 0 67 68 2 0 68 69 1 0 69 70 2 0 70 71 1 0 71 72 2 0 65 73 1 0 73 74 2 3 74 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 78 79 1 0 75 80 1 0 80 81 2 3 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 82 87 1 0 87 88 2 3 88 89 1 0 81 90 1 0 74 91 1 0 64 92 1 0 55 93 1 0 48 94 1 0 41 95 1 0 33 96 1 0 26 97 1 0 18 98 1 0 11 99 1 0 5100 1 0 10 6 1 0 88 35 1 0 62 58 1 0 72 67 1 0 1101 1 0 1102 1 0 1103 1 0 2104 1 0 2105 1 0 3106 1 1 4107 1 0 4108 1 0 4109 1 0 5110 1 1 8111 1 6 9112 1 0 9113 1 0 13114 1 6 14115 1 0 14116 1 0 15117 1 0 16118 1 0 16119 1 0 16120 1 0 17121 1 0 17122 1 0 17123 1 0 20124 1 6 21125 1 0 21126 1 0 22127 1 0 22128 1 0 25129 1 0 28130 1 1 29131 1 6 30132 1 0 30133 1 0 30134 1 0 31135 1 0 31136 1 0 32137 1 0 32138 1 0 32139 1 0 35140 1 1 36141 1 0 36142 1 0 37143 1 0 37144 1 0 38145 1 0 38146 1 0 39147 1 0 39148 1 0 42149 1 6 43150 1 0 43151 1 0 45152 1 0 46153 1 0 49154 1 6 50155 1 0 50156 1 0 53157 1 0 56158 1 1 57159 1 0 57160 1 0 59161 1 0 61162 1 0 62163 1 0 65164 1 6 66165 1 0 66166 1 0 68167 1 0 69168 1 0 70169 1 0 71170 1 0 72171 1 0 75172 1 6 76173 1 1 77174 1 0 77175 1 0 77176 1 0 78177 1 0 78178 1 0 79179 1 0 79180 1 0 79181 1 0 82182 1 1 83183 1 0 83184 1 0 84185 1 0 84186 1 0 85187 1 0 85188 1 0 86189 1 0 86190 1 0 89191 1 0 90192 1 0 91193 1 0 92194 1 0 93195 1 0 94196 1 0 95197 1 0 96198 1 0 97199 1 0 98200 1 0 99201 1 0 100202 1 0 100203 1 0 M END

Standard InCHIKey	CLKOFPXJLQSYAH-ABRJDSQDSA-N
Standard InCHI	InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1
SMILES	CC[C@H](C)[C@@H](C1=N[C@@H](CS1)C(=N[C@@H](CC(C)C)C(=N[C@H](CCC(=O)O)C(=N[C@@H]([C@@H](C)CC)C(=N[C@H]1CCCCN=C([C@H](CC(=N)O)N=C([C@@H](CC(=O)O)N=C([C@H](Cc2cnc[nH]2)N=C([C@@H](Cc2ccccc2)N=C([C@H]([C@@H](C)CC)N=C([C@@H](CCCN)N=C1O)O)O)O)O)O)O)O)O)O)O)N

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1421.75	Volume:	1409.234 ? Van der Waals volume.
Dense:	1.009	LogP:	-0.457 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.534 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-1.394 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	31.0	Rigid Bonds:	48.0
TPSA:	570.25 ? Topological Polar Surface Area.	H-Bond Acceptor:	33.0
H-Bond Donor:	20.0	Rings:	4.0
Heavy Atoms:	34.0

MedChem Properties

QED Drug-Likeness Score:	0.025	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.287	Fsp³:	0.636
MCE-18:	145.833 ? 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:	0.334	Fluc inhibitor:	0.307 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.022 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.692 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.004	Promiscuous compounds:	0.177

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.975	MDCK Permeability:	-5.395
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
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):	0.995
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.615
Plasma Protein Binding (PPB):	39.776%	Volume Distribution (VD):	-0.415
Fu:	57.878% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.291

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.165	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	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):

-0.356

Half-life (T1/2):

3.458

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	1.0	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.639	Rat Oral Acute Toxicity:	0.867
Maximum Recommended Daily Dose:	0.062	Skin Sensitization:	1.0
Carcinogencity:	0.986	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.583
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.214	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.171 ? 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:	3.086 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.728 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.742 ? 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
NPO3013	Clathria basilana	Species	Microcionidae	Eukaryota	n.a.	n.a.	n.a.	PMID[29094598]
NPO3013	Clathria basilana	Species	Microcionidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3013	Clathria basilana	Species	Microcionidae	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
Inhibition	4
IC50	5
IZ	5
MIC	66
FC	7
Ratio	4
MIC90	6
HC50	1

Activity Type	# Activity
Cell line	2
Individual protein	4
Single protein	2
Organism	90

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	77.52	%	PMID[23571415]
NPT19051	Single protein	Undecaprenyl-diphosphatase	Escherichia coli (strain K12)	IC50	=	5600.0	nM	PMID[29459278]
NPT19052	Single protein	Insulin-degrading enzyme	Mus musculus	IC50	>	200000.0	nM	PMID[30148634]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	78.2	%	PMID[23571415]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-16.64	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	10.53	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	254600.0	nM	PMID[25593095]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	5.2	ug.mL-1	PMID[19273682]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	1.0	ug.mL-1	PMID[19273682]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT1108	Organism	Mycobacterium bovis BCG	Mycobacterium bovis BCG	MIC	>	256.0	ug.mL-1	PMID[19564371]
NPT1108	Organism	Mycobacterium bovis BCG	Mycobacterium bovis BCG	MIC	=	16.0	ug.mL-1	PMID[19564371]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	IZ	=	12.5	mm	PMID[20713661]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	IZ	=	15.1	mm	PMID[20713661]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	256.0	ug.mL-1	PMID[20713661]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	128.0	ug.mL-1	PMID[20713661]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	FC	>	2.0	n.a.	PMID[20713661]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	FC	=	8.0	n.a.	PMID[20643901]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	256.0	ug.mL-1	PMID[20643901]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	32.0	ug.mL-1	PMID[20643901]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	2.0	ug.mL-1	PMID[20643901]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	64.0	ug.mL-1	PMID[20643901]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	128.0	ug.mL-1	PMID[20643901]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	Ratio	=	-128.0	n.a.	PMID[20643901]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	Ratio	=	-4.0	n.a.	PMID[20643901]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	Ratio	=	-2.0	n.a.	PMID[20643901]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	IZ	=	10.5	mm	PMID[20643901]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	IZ	=	20.0	mm	PMID[20643901]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>=	512000.0	nM	PMID[34180670]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>=	512000.0	nM	PMID[34180670]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50.0	ug.mL-1	PMID[18056270]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FC	=	3.7	n.a.	PMID[18541730]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FC	=	1.92	n.a.	PMID[18541730]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FC	=	3.99	n.a.	PMID[18541730]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FC	=	1.94	n.a.	PMID[18541730]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FC	=	4.63	n.a.	PMID[18541730]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[18541730]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	0.256	ug.mL-1	PMID[19124662]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.012	ug.mL-1	PMID[19124662]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.128	ug.mL-1	PMID[19124662]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.256	ug.mL-1	PMID[19124662]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.024	ug.mL-1	PMID[19124662]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32.0	ug.mL-1	PMID[19451283]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	96.0	ug.mL-1	PMID[19451283]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4.0	ug.mL-1	PMID[19451283]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	24.0	ug.mL-1	PMID[19451283]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	256.0	ug.mL-1	PMID[19451283]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC90	=	31620.0	nM	PMID[23159041]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC90	=	15620.0	nM	PMID[23159041]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	31620.0	nM	PMID[23159041]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	15620.0	nM	PMID[23159041]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	31250.0	nM	PMID[23159041]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	7810.0	nM	PMID[25593095]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	15620.0	nM	PMID[25593095]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	15620.0	nM	PMID[25593095]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	31250.0	nM	PMID[25593095]
NPT5760	Organism	Enterococcus sp.	Enterococcus sp.	MIC	=	15620.0	nM	PMID[25593095]
NPT5760	Organism	Enterococcus sp.	Enterococcus sp.	MIC	=	62500.0	nM	PMID[25593095]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	n.a.	n.a.	n.a.	PMID[36549113]
NPT20950	Cell line	Erythrocyte	n.a.	HC50	n.a.	n.a.	n.a.	PMID[36549113]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	32000.0	nM	PMID[34180670]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	8000.0	nM	PMID[34180670]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>=	512000.0	nM	PMID[34180670]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16000.0	nM	PMID[34180670]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>=	512000.0	nM	PMID[34180670]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	128.0	ug.mL-1	PMID[36549113]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[36549113]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	IZ	=	16.0	mm	PMID[10514324]
NPT1624	Organism	Streptococcus pneumoniae R6	Streptococcus pneumoniae R6	MIC	=	4.8	ug.mL-1	PMID[19273682]
NPT1624	Organism	Streptococcus pneumoniae R6	Streptococcus pneumoniae R6	MIC	=	1.0	ug.mL-1	PMID[19273682]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	16.0	ug.mL-1	PMID[36549113]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	MIC	>=	128000.0	nM	PMID[34180670]

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 NPC481270 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	25502
0.1-0.2	23558
0.2-0.3	582
0.3-0.4	169
0.4-0.5	38
0.5-0.6	3
0.6-0.7	5
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
0.6389	Remote Similarity	NPC479132
0.6345	Remote Similarity	NPC479135
0.6294	Remote Similarity	NPC479133
0.6267	Remote Similarity	NPC479130
0.6267	Remote Similarity	NPC479129
0.5935	Remote Similarity	NPC479136
0.5839	Remote Similarity	NPC479134
0.5533	Remote Similarity	NPC484882

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC481270 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	2579
0.1-0.2	6336
0.2-0.3	213
0.3-0.4	21
0.4-0.5	0
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5109	Remote Similarity	NPD8261	Discontinued

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