NPASS Compound

Natural Product: NPC486283

Natural Product ID	NPC486283
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	MTJOXVIDHVPJAI-JUHXUHFLSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44559955
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 286288 0 0 0 0 0 0 0 0999 V2000 -7.4390 10.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9755 11.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5120 13.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0484 14.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 12.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 12.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 10.8924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 10.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 11.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 13.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 14.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 15.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 15.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 9.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 7.8876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 6.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 6.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 7.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1234 7.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2382 6.8478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4353 9.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 5.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 4.5302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 6.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 7.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 8.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 13.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6218 14.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6255 15.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1620 16.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6985 18.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5886 17.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 16.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 17.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 16.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 16.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 15.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 17.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 18.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 18.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 20.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 21.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 21.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 20.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 19.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 17.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 17.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3089 17.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 17.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 16.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 18.9184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2397 19.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7032 20.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 22.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6302 23.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0938 24.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2037 23.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1298 20.1934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2445 21.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6711 20.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0977 20.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5242 19.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1346 22.1601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6018 22.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0653 23.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5289 25.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4919 23.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6388 24.3621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3269 25.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9003 26.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4737 26.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4368 24.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3638 27.7194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3601 28.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8237 30.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2872 31.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3971 30.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2502 29.7972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3650 30.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7916 30.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2181 29.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6447 29.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0713 28.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1860 29.9505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3832 27.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2551 31.7640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7223 32.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1858 33.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6493 34.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6124 33.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7592 33.9659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4474 35.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0208 35.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 36.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4843 37.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5573 34.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0900 34.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0863 35.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0826 36.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9716 34.2692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5450 34.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 33.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 32.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 34.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 34.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 35.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 36.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 34.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 36.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 38.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 39.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 38.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 33.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2332 36.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6265 32.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5621 36.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7260 30.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0531 32.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8929 28.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4416 26.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6055 21.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9326 22.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 18.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 17.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 18.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0928 15.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0730 9.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8656 10.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9427 10.3289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 11.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4021 12.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9385 13.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3091 16.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5464 14.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5521 14.6087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 11.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 9.9653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 11.3919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 12.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 14.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 12.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 16.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 17.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 5.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7338 5.4979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 8.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1604 5.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5923 8.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9332 9.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 3.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 2.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 3.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -2.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2115 5.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 6.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 7.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 8.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 9.8051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 14.8305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 19.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 18.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0579 18.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0152 17.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3024 18.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5327 16.0889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 15.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 14.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 15.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 17.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5545 14.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 18.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 16.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 18.6257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 20.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 21.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 23.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 23.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 22.4465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6712 21.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8178 19.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1621 16.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5304 18.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4493 15.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 14.5928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 15.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 16.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 21.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6631 21.9789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6943 22.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1027 23.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1983 26.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3658 24.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7343 25.5706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 24.4371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4898 25.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 22.6141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2075 19.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6341 18.8434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8926 21.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8361 18.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9924 26.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2568 26.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0013 25.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9185 22.9715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1259 24.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3874 21.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0471 27.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5296 25.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5783 28.2527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8028 23.5068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0773 25.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7088 24.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0821 32.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7138 31.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7835 31.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 31.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8606 32.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6021 29.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3280 28.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0131 31.1459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7546 28.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1812 27.9837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5888 30.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6126 29.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8098 27.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1129 36.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3773 35.7239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1218 34.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0390 32.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2464 34.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6910 31.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2348 36.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8804 37.8327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7993 35.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9478 38.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1249 37.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9807 37.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9251 36.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0790 37.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7582 35.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0667 37.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4340 32.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 31.7217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1759 31.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 33.5641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 37.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 35.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 38.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 33.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 35.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 33.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 40.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8696 40.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 38.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 40.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 32.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8066 36.6635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0361 32.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2502 37.9041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1932 31.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1678 33.2718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8892 29.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1297 28.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0727 21.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0473 23.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7106 18.4274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 17.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 19.8021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0965 16.1673 0.0000 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 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 11 13 1 0 8 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 16 22 1 0 22 23 2 3 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 24 35 1 0 35 36 1 0 22 37 1 0 14 38 1 0 6 39 1 0 5 40 1 0 40 41 2 3 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 45 46 2 3 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 47 51 1 0 51 52 2 3 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 60 62 1 0 60 63 1 0 63 64 2 3 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 65 70 1 0 70 71 2 3 71 72 1 0 72 73 1 0 73 74 1 0 72 75 1 0 75 76 2 3 76 77 1 0 77 78 1 0 77 79 1 0 77 80 1 0 80 81 2 3 81 82 1 0 82 83 1 0 82 84 1 0 82 85 1 0 85 86 2 3 86 87 1 0 87 88 1 0 87 89 1 0 87 90 1 0 90 91 2 3 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 2 3 95 97 1 0 92 98 1 0 98 99 2 3 99100 1 0 100101 1 0 100102 1 0 100103 1 0 103104 2 3 104105 1 0 105106 1 0 105107 1 0 105108 1 0 108109 2 3 109110 1 0 110111 1 0 110112 1 0 112113 2 3 113114 1 0 114115 1 0 114116 1 0 116117 2 3 117118 1 0 118119 1 0 118120 1 0 118121 1 0 121122 2 3 122123 1 0 122124 1 0 117125 1 0 113126 1 0 109127 1 0 104128 1 0 99129 1 0 91130 1 0 86131 1 0 81132 1 0 76133 1 0 71134 1 0 64135 1 0 52136 1 0 46137 1 0 41138 1 0 34 26 1 0 57 53 1 0 34 29 1 0 1139 1 0 1140 1 0 1141 1 0 2142 1 0 2143 1 0 3144 1 1 4145 1 0 4146 1 0 4147 1 0 5148 1 1 8149 1 6 9150 1 0 9151 1 0 10152 1 0 10153 1 0 12154 1 0 13155 1 0 16156 1 1 17157 1 0 17158 1 0 18159 1 0 18160 1 0 21161 1 0 24162 1 1 25163 1 0 25164 1 0 27165 1 0 28166 1 0 30167 1 0 31168 1 0 32169 1 0 33170 1 0 35171 1 0 35172 1 0 36173 1 0 37174 1 0 38175 1 0 39176 1 0 43177 1 0 43178 1 0 43179 1 0 44180 1 0 44181 1 0 44182 1 0 47183 1 6 48184 1 0 49185 1 0 49186 1 0 49187 1 0 50188 1 0 50189 1 0 50190 1 0 53191 1 1 54192 1 0 54193 1 0 55194 1 0 55195 1 0 56196 1 0 56197 1 0 61198 1 0 61199 1 0 61200 1 0 62201 1 0 62202 1 0 62203 1 0 65204 1 6 66205 1 0 66206 1 0 67207 1 0 68208 1 0 68209 1 0 68210 1 0 69211 1 0 69212 1 0 69213 1 0 72214 1 6 73215 1 0 73216 1 0 74217 1 0 78218 1 0 78219 1 0 78220 1 0 79221 1 0 79222 1 0 79223 1 0 83224 1 0 83225 1 0 83226 1 0 84227 1 0 84228 1 0 84229 1 0 88230 1 0 88231 1 0 88232 1 0 89233 1 0 89234 1 0 89235 1 0 92236 1 6 93237 1 0 93238 1 0 94239 1 0 94240 1 0 96241 1 0 97242 1 0 101243 1 0 101244 1 0 101245 1 0 102246 1 0 102247 1 0 102248 1 0 106249 1 0 106250 1 0 106251 1 0 107252 1 0 107253 1 0 107254 1 0 110255 1 1 111256 1 0 111257 1 0 111258 1 0 114259 1 1 115260 1 0 115261 1 0 115262 1 0 119263 1 0 119264 1 0 119265 1 0 120266 1 0 120267 1 0 120268 1 0 123269 1 0 123270 1 0 123271 1 0 124272 1 0 125273 1 0 126274 1 0 127275 1 0 128276 1 0 129277 1 0 130278 1 0 131279 1 0 132280 1 0 133281 1 0 134282 1 0 135283 1 0 136284 1 0 137285 1 0 138286 1 0 M END

Standard InCHIKey	MTJOXVIDHVPJAI-JUHXUHFLSA-N
Standard InCHI	InChI=1S/C91H148N22O25/c1-26-47(6)65(74(129)99-55(33-36-61(92)117)69(124)98-56(35-38-63(119)120)68(123)97-52(43-114)41-51-42-94-54-31-28-27-30-53(51)54)104-79(134)85(12,13)109-75(130)64(46(4)5)103-73(128)60-32-29-39-113(60)83(138)91(24,25)108-72(127)58(40-45(2)3)100-70(125)59(44-115)102-78(133)87(16,17)111-82(137)90(22,23)112-81(136)89(20,21)107-71(126)57(34-37-62(93)118)101-77(132)86(14,15)110-80(135)88(18,19)106-67(122)49(8)95-66(121)48(7)96-76(131)84(10,11)105-50(9)116/h27-28,30-31,42,45-49,52,55-60,64-65,94,114-115H,26,29,32-41,43-44H2,1-25H3,(H2,92,117)(H2,93,118)(H,95,121)(H,96,131)(H,97,123)(H,98,124)(H,99,129)(H,100,125)(H,101,132)(H,102,133)(H,103,128)(H,104,134)(H,105,116)(H,106,122)(H,107,126)(H,108,127)(H,109,130)(H,110,135)(H,111,137)(H,112,136)(H,119,120)/t47-,48-,49+,52-,55-,56-,57-,58+,59-,60-,64-,65-/m0/s1
SMILES	CC[C@H](C)[C@@H](C(=N[C@@H](CCC(=N)O)C(=N[C@@H](CCC(=O)O)C(=N[C@@H](Cc1c[nH]c2ccccc12)CO)O)O)O)N=C(C(C)(C)N=C([C@H](C(C)C)N=C([C@@H]1CCCN1C(=O)C(C)(C)N=C([C@@H](CC(C)C)N=C([C@H](CO)N=C(C(C)(C)N=C(C(C)(C)N=C(C(C)(C)N=C([C@H](CCC(=N)O)N=C(C(C)(C)N=C(C(C)(C)N=C([C@@H](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)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1949.1	Volume:	1949.958 ? Van der Waals volume.
Dense:	1.0	LogP:	4.542 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.519 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.167 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	55.0	Rigid Bonds:	37.0
TPSA:	788.64 ? Topological Polar Surface Area.	H-Bond Acceptor:	47.0
H-Bond Donor:	26.0	Rings:	3.0
Heavy Atoms:	47.0

MedChem Properties

QED Drug-Likeness Score:	0.022	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	8.493	Fsp³:	0.67
MCE-18:	222.842 ? 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:	0.426 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.671 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.277	Promiscuous compounds:	0.151

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.278	MDCK Permeability:	-5.418
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):	0.738
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):	74.817%	Volume Distribution (VD):	-0.228
Fu:	27.361% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.24

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):

-1.927

Half-life (T1/2):

6.623

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:	0.985	Rat Oral Acute Toxicity:	0.977
Maximum Recommended Daily Dose:	0.993	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:	0.015	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.444 ? 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:	2.696 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.727 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.889 ? 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

Activity Type	# Activity
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
NPT35	Others	n.a.	n.a.	Ratio	=	295.0	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 NPC486283 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	29144
0.1-0.2	19410
0.2-0.3	1002
0.3-0.4	201
0.4-0.5	74
0.5-0.6	19
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9138	High Similarity	NPC486282
0.712	Intermediate Similarity	NPC100321
0.6923	Remote Similarity	NPC486271
0.6593	Remote Similarity	NPC486272
0.6159	Remote Similarity	NPC486276
0.6154	Remote Similarity	NPC486278
0.6077	Remote Similarity	NPC486280
0.594	Remote Similarity	NPC486275
0.5931	Remote Similarity	NPC77905
0.5874	Remote Similarity	NPC486277
0.5852	Remote Similarity	NPC486273
0.5852	Remote Similarity	NPC486279
0.5667	Remote Similarity	NPC479364
0.5662	Remote Similarity	NPC486281
0.562	Remote Similarity	NPC479362
0.5455	Remote Similarity	NPC479574
0.5227	Remote Similarity	NPC489511
0.5194	Remote Similarity	NPC293917
0.5172	Remote Similarity	NPC141050
0.5168	Remote Similarity	NPC486274
0.5139	Remote Similarity	NPC483985
0.512	Remote Similarity	NPC479365
0.512	Remote Similarity	NPC479363
0.5115	Remote Similarity	NPC486503
0.5085	Remote Similarity	NPC486515
0.5079	Remote Similarity	NPC479361

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC486283 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4770
0.1-0.2	4205
0.2-0.3	152
0.3-0.4	20
0.4-0.5	2
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
0.5194	Remote Similarity	NPD7621	Clinical (unspecified phase)

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