NPASS Compound

Natural Product: NPC486278

Natural Product ID	NPC486278
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	NXYQVPDHTKILPP-WVFQXUQHSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	16178611
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 2D 286287 0 0 0 0 0 0 0 0999 V2000 8.4145 8.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 7.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 7.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8655 6.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6155 5.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3655 3.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6155 2.6591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3655 1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6645 2.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1155 0.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0665 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1636 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7674 1.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 2.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 3.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3934 1.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6471 -0.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3481 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9952 -1.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5442 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5933 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0442 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 -3.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0442 -4.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3433 -4.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 -6.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7452 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4462 -4.9952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1471 -5.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8971 -7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6471 -8.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3971 -9.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6471 -10.9413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8971 -9.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3971 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8971 -4.4462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7452 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0442 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0442 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3433 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -3.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -5.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1471 -3.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7452 -7.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5442 -2.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 0.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8655 3.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9145 6.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9145 7.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2136 8.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5126 9.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8117 8.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1107 9.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4097 9.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8607 7.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3607 10.3063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1107 11.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3607 12.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6107 14.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8607 15.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3117 13.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6597 13.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6597 15.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9588 15.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2578 16.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2088 17.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7088 14.6053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2088 14.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9588 13.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7088 12.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4588 10.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2088 9.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4588 8.1101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7088 9.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2578 14.0563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5569 13.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8559 14.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1549 14.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6059 12.7572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1059 12.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8559 11.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6059 10.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1549 12.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5569 10.7082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5569 9.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2578 8.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9588 7.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0078 7.1591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2578 5.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0078 4.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7578 3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7088 3.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3069 5.3111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6059 4.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9049 5.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2040 6.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6549 4.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1549 4.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9049 2.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6549 1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2040 3.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6059 1.9630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6059 0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3069 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9049 -0.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9049 5.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6059 3.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7578 5.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8559 8.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8559 14.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5569 11.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9588 15.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3607 15.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6107 11.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8117 6.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6155 8.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6125 9.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 9.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5803 7.6614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3655 9.1543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 6.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 8.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4025 5.7245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 5.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0634 7.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2347 4.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9636 2.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2512 3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9367 1.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3877 -0.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4145 0.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8165 -0.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5844 4.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0661 3.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 3.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 4.5903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 0.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 2.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 -0.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2999 -3.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3326 -4.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8552 -4.5139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -2.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2124 -4.7900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0759 -0.5043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4270 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3097 1.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7422 1.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1023 -0.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8923 0.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0072 1.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6353 -1.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6423 -3.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2460 -5.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9299 -2.8033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5442 -7.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1750 -5.7082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8503 -7.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8481 -6.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3390 -6.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1287 -8.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3481 -9.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3971 -12.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6471 -10.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 -2.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6119 -3.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1591 -0.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9110 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2422 1.5056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4222 -0.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -4.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -3.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -1.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9888 -0.1828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -5.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 -4.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -6.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6471 -3.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0442 -7.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2942 -1.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6172 1.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -1.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6155 5.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6275 9.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9636 6.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7088 10.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9964 11.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3125 8.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6107 6.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2415 8.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7817 6.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1628 12.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6897 15.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1107 16.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8046 16.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4799 14.9164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0126 12.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4089 14.6513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8977 12.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5569 17.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2999 15.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6718 18.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4588 18.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4067 18.1061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7272 16.9688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6597 12.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4097 11.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1507 12.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9007 11.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1597 9.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0448 6.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1222 7.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1059 15.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4540 15.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4049 16.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1970 13.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3559 8.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5269 9.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9867 10.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4540 12.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.0577 11.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.7415 13.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8444 9.9001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7608 6.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3722 6.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9167 8.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5078 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1997 3.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5599 2.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4097 3.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2948 2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6667 4.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1549 6.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.5030 6.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.2460 4.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4540 7.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.4049 0.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.5760 0.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.0357 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.5030 4.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.1067 2.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7906 4.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.0078 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0569 -1.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5569 1.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.9049 -1.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.4049 5.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9049 2.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0078 4.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8559 6.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3559 14.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8559 11.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4588 15.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3607 17.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3607 12.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1107 6.0072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6155 9.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 3 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 20 24 1 0 24 25 2 3 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 2 3 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 34 35 2 3 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 3 39 41 1 0 36 42 1 0 42 43 2 3 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 2 3 47 49 1 0 44 50 1 0 50 51 2 3 51 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 52 60 1 0 60 61 1 0 50 62 1 0 42 63 1 0 34 64 1 0 29 65 1 0 24 66 1 0 18 67 1 0 6 68 1 0 5 69 1 0 69 70 2 3 70 71 1 0 71 72 1 0 72 73 2 3 73 74 1 0 74 75 1 0 74 76 1 0 74 77 1 0 77 78 2 3 78 79 1 0 79 80 1 0 80 81 1 0 80 82 1 0 79 83 1 0 83 84 2 3 84 85 1 0 85 86 1 0 85 87 1 0 85 88 1 0 88 89 2 3 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 2 3 93 95 1 0 90 96 1 0 96 97 2 3 97 98 1 0 98 99 1 0 98100 1 0 100101 2 3 101102 1 0 102103 1 0 102104 1 0 102105 1 0 105106 2 3 106107 1 0 107108 1 0 107109 1 0 109110 2 3 110111 1 0 111112 1 0 111113 1 0 111114 1 0 114115 2 3 115116 1 0 116117 1 0 116118 1 0 118119 2 3 119120 1 0 120121 1 0 120122 1 0 120123 1 0 123124 2 3 124125 1 0 124126 1 0 119127 1 0 115128 1 0 110129 1 0 106130 1 0 101131 1 0 97132 1 0 89133 1 0 84134 1 0 78135 1 0 73136 1 0 70137 1 0 17 13 1 0 59 54 1 0 1138 1 0 1139 1 0 1140 1 0 2141 1 0 3142 1 0 3143 1 0 3144 1 0 4145 1 0 4146 1 0 5147 1 1 9148 1 0 9149 1 0 9150 1 0 10151 1 0 10152 1 0 10153 1 0 14154 1 0 14155 1 0 15156 1 0 15157 1 0 16158 1 0 16159 1 0 17160 1 1 20161 1 1 21162 1 0 22163 1 0 22164 1 0 22165 1 0 23166 1 0 23167 1 0 23168 1 0 27169 1 0 27170 1 0 27171 1 0 28172 1 0 28173 1 0 28174 1 0 32175 1 0 32176 1 0 32177 1 0 33178 1 0 33179 1 0 33180 1 0 36181 1 6 37182 1 0 37183 1 0 38184 1 0 38185 1 0 40186 1 0 41187 1 0 44188 1 1 45189 1 0 45190 1 0 46191 1 0 46192 1 0 48193 1 0 49194 1 0 52195 1 1 53196 1 0 53197 1 0 55198 1 0 56199 1 0 57200 1 0 58201 1 0 59202 1 0 60203 1 0 60204 1 0 61205 1 0 62206 1 0 63207 1 0 64208 1 0 65209 1 0 66210 1 0 67211 1 0 68212 1 0 71213 1 0 71214 1 0 75215 1 0 75216 1 0 75217 1 0 76218 1 0 76219 1 0 76220 1 0 79221 1 1 80222 1 0 81223 1 0 81224 1 0 81225 1 0 82226 1 0 82227 1 0 82228 1 0 86229 1 0 86230 1 0 86231 1 0 87232 1 0 87233 1 0 87234 1 0 90235 1 6 91236 1 0 91237 1 0 92238 1 0 92239 1 0 94240 1 0 95241 1 0 98242 1 1 99243 1 0 99244 1 0 99245 1 0 103246 1 0 103247 1 0 103248 1 0 104249 1 0 104250 1 0 104251 1 0 107252 1 6 108253 1 0 108254 1 0 108255 1 0 112256 1 0 112257 1 0 112258 1 0 113259 1 0 113260 1 0 113261 1 0 116262 1 1 117263 1 0 117264 1 0 117265 1 0 121266 1 0 121267 1 0 121268 1 0 122269 1 0 122270 1 0 122271 1 0 125272 1 0 125273 1 0 125274 1 0 126275 1 0 127276 1 0 128277 1 0 129278 1 0 130279 1 0 131280 1 0 132281 1 0 133282 1 0 134283 1 0 135284 1 0 136285 1 0 137286 1 0 M END

Standard InCHIKey	NXYQVPDHTKILPP-WVFQXUQHSA-N
Standard InCHI	InChI=1S/C90H149N23O24/c1-45(2)41-57(71(126)109-90(25,26)82(137)113-40-30-33-58(113)72(127)103-63(46(3)4)73(128)111-89(23,24)81(136)112-88(21,22)79(134)102-55(35-38-60(92)117)69(124)101-54(34-37-59(91)116)68(123)98-53(44-114)42-52-31-28-27-29-32-52)99-62(119)43-94-75(130)83(11,12)110-74(129)64(47(5)6)104-80(135)87(19,20)108-70(125)56(36-39-61(93)118)100-65(120)48(7)95-77(132)85(15,16)106-67(122)50(9)97-78(133)86(17,18)107-66(121)49(8)96-76(131)84(13,14)105-51(10)115/h27-29,31-32,45-50,53-58,63-64,114H,30,33-44H2,1-26H3,(H2,91,116)(H2,92,117)(H2,93,118)(H,94,130)(H,95,132)(H,96,131)(H,97,133)(H,98,123)(H,99,119)(H,100,120)(H,101,124)(H,102,134)(H,103,127)(H,104,135)(H,105,115)(H,106,122)(H,107,121)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)/t48-,49-,50-,53-,54-,55-,56-,57-,58-,63-,64-/m0/s1
SMILES	CC(C)C[C@@H](C(=NC(C)(C)C(=O)N1CCC[C@H]1C(=N[C@@H](C(C)C)C(=NC(C)(C)C(=NC(C)(C)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](Cc1ccccc1)CO)O)O)O)O)O)O)O)N=C(CN=C(C(C)(C)N=C([C@H](C(C)C)N=C(C(C)(C)N=C([C@H](CCC(=N)O)N=C([C@H](C)N=C(C(C)(C)N=C([C@H](C)N=C(C(C)(C)N=C([C@H](C)N=C(C(C)(C)N=C(C)O)O)O)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1936.11	Volume:	1943.425 ? Van der Waals volume.
Dense:	0.996	LogP:	3.818 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.968 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.547 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	55.0	Rigid Bonds:	34.0
TPSA:	791.99 ? Topological Polar Surface Area.	H-Bond Acceptor:	47.0
H-Bond Donor:	26.0	Rings:	2.0
Heavy Atoms:	47.0

MedChem Properties

QED Drug-Likeness Score:	0.021	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	8.457	Fsp³:	0.678
MCE-18:	210.656 ? 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:	0.333	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.339 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.684 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.332	Promiscuous compounds:	0.087

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.672	MDCK Permeability:	-4.861
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):	0.065
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:	1.0
Plasma Protein Binding (PPB):	66.659%	Volume Distribution (VD):	-0.181
Fu:	36.949% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.048

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	1.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	1.0	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):

-2.237

Half-life (T1/2):

6.393

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:	0.993	Rat Oral Acute Toxicity:	0.988
Maximum Recommended Daily Dose:	0.711	Skin Sensitization:	1.0
Carcinogencity:	1.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	1.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.003	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.334 ? 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:	2.71 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.76 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.851 ? 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
NPO28966	Trichoderma longibrachiatum	Species	Hypocreaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11429993]
NPO28966	Trichoderma longibrachiatum	Species	Hypocreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO28966	Trichoderma longibrachiatum	Species	Hypocreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28966	Trichoderma longibrachiatum	Species	Hypocreaceae	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
Ratio	1
IC50	3

Activity Type	# Activity
Cell line	3
Others	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
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	=	4800.0	nM	PMID[28594169]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	5100.0	nM	PMID[28594169]
NPT377	Cell line	OVCAR-3	Homo sapiens	IC50	=	5100.0	nM	PMID[28594169]
NPT35	Others	n.a.	n.a.	Ratio	=	1667.0	n.a.	PMID[11429993]

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 NPC486278 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	22205
0.1-0.2	26441
0.2-0.3	839
0.3-0.4	298
0.4-0.5	55
0.5-0.6	4
0.6-0.7	4
0.7-0.8	0
0.8-0.85	1
0.85-0.9	2
0.9-0.95	3
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9894	High Similarity	NPC486280
0.9588	High Similarity	NPC486275
0.9394	High Similarity	NPC486273
0.9394	High Similarity	NPC486279
0.9038	High Similarity	NPC486271
0.8725	High Similarity	NPC486281
0.8532	High Similarity	NPC486272
0.8	Intermediate Similarity	NPC141050
0.7895	Intermediate Similarity	NPC486274
0.7788	Intermediate Similarity	NPC486276
0.7417	Intermediate Similarity	NPC77905
0.7373	Intermediate Similarity	NPC486277
0.6667	Remote Similarity	NPC486282
0.66	Remote Similarity	NPC479364
0.6535	Remote Similarity	NPC479362
0.6154	Remote Similarity	NPC486283
0.5905	Remote Similarity	NPC479365
0.5905	Remote Similarity	NPC479363
0.5849	Remote Similarity	NPC479361
0.5738	Remote Similarity	NPC100321

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC486278 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3593
0.1-0.2	5316
0.2-0.3	226
0.3-0.4	12
0.4-0.5	3
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