NPASS Compound

Natural Product: NPC488308

Natural Product ID	NPC488308
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	QGDOZMOACPQFJM-CZDKGTEJSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44566565
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

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 178186 0 0 0 0 0 0 0 0999 V2000 10.0769 4.4792 -1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5356 4.2876 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0262 3.1185 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2448 1.9380 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8574 0.8331 -1.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8684 1.7897 -1.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2061 0.5608 -1.2107 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3896 0.4692 0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0003 1.0252 -0.0548 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1478 2.5567 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7664 3.1920 0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2823 0.4011 -1.1986 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1333 -0.5531 -2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4901 0.0316 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3389 0.9928 -3.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2244 -1.1818 -3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -0.2598 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 -0.8649 -1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 -1.5849 -1.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 -1.3794 -0.4793 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9504 -1.6606 -0.3400 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6045 -2.6351 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -2.4332 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -2.5413 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 -1.3837 1.1043 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3514 -0.6252 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 0.7953 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 -1.1434 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 -0.4118 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 0.5824 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0063 0.4814 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8712 -0.0519 0.0750 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8560 1.0392 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 -0.2574 0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5615 -1.5633 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 0.8338 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 0.9644 1.2888 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9912 0.0467 2.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 -1.8942 1.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 -1.3360 2.1531 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0389 -0.9065 1.5769 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3771 0.2744 2.3559 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0851 -0.0596 3.8298 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8225 -1.4864 4.0775 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0661 -2.2672 4.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1859 -3.4086 3.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0742 -1.7634 5.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 -2.1910 3.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0514 0.7227 4.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6185 0.8658 2.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4740 2.1937 1.9122 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5592 2.8581 1.1662 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2899 4.3938 1.1300 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8483 4.6002 1.5954 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5848 3.9931 2.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4681 2.9525 3.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6267 5.9918 1.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1473 5.0420 2.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6646 2.4498 -0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9740 2.1254 -0.4823 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5194 2.9082 -1.6304 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5157 2.0985 -2.9028 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3744 0.8880 -2.7165 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2579 0.4063 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0456 0.7741 -0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7174 1.2753 -2.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1827 1.7764 -3.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8677 3.2487 -1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 -0.8916 0.2178 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 -1.8853 -0.3472 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6606 -1.5142 -1.4564 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1795 -2.0197 -2.8096 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8686 -3.5036 -2.7527 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6349 -3.9337 -1.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9882 -5.2776 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 -5.3610 -1.9391 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 -2.9166 -0.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 -3.7090 -3.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 -1.2463 -3.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9571 -2.0382 -1.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2928 -0.9451 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0446 -1.5458 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8241 -0.8104 1.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8941 -2.9756 1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 -3.5894 2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5323 -2.8205 3.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7783 3.9371 -2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8630 5.5764 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 4.0660 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2086 5.1455 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1135 3.0548 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0450 -0.1872 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0016 0.9087 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5301 2.7795 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 2.9306 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 2.6888 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 1.2560 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1901 -1.5677 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -0.6575 -3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 1.5719 -3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1688 1.7571 -3.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3501 0.4893 -4.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8227 -1.3237 -4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3036 -0.9641 -3.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 -2.0982 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.8165 -2.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -2.6636 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 -1.3471 -2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 -2.1800 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 -2.2051 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -3.3630 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -3.3148 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 -3.4949 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 -2.1308 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -3.4905 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -2.6995 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 -0.6710 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 0.7810 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 1.5253 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 1.1001 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 -2.2071 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 -0.6038 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -0.8930 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -0.0214 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 0.5805 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4605 1.6115 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 0.0305 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 1.5471 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 0.6996 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 1.9621 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 1.4404 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 -1.5297 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7097 -1.7959 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 -2.4091 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 1.8291 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5956 0.6024 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 1.9445 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8412 0.1856 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 -0.5028 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7665 -1.7380 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6029 1.0812 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0424 0.2425 4.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 -1.5003 5.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5483 -2.3692 5.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 0.8811 5.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4313 2.3671 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5195 2.7623 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3627 4.7488 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1147 4.2210 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 3.5456 2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7038 4.7366 3.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 6.4322 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6915 5.6745 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5968 2.3389 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0091 3.8718 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9194 2.7539 -3.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0948 0.0913 -3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3145 -0.6909 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0745 0.7697 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7689 2.1417 -3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0162 2.0242 -4.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9047 3.3755 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3341 -2.3892 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7690 -0.4220 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0280 -1.8928 -3.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6558 -4.1352 -3.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6144 -4.0096 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 -5.6026 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 -6.0697 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 -6.2190 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 -3.3128 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 -1.6299 -3.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3395 -2.1623 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2133 -3.5555 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4643 -4.6759 2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0854 -2.0187 3.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3526 -2.4132 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0965 -3.5463 4.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 12 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 6 32 34 1 0 34 35 1 1 34 36 1 0 36 37 1 0 37 38 1 0 25 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 44 48 1 0 43 49 1 0 42 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 54 57 1 0 53 58 1 0 52 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 63 66 1 0 62 67 1 0 61 68 1 0 41 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 74 77 1 0 73 78 1 0 72 79 1 0 71 80 1 0 8 81 1 0 81 82 1 0 82 83 2 0 82 84 1 0 84 85 2 0 85 86 1 0 14 7 1 0 34 17 1 0 48 40 1 0 56 51 1 0 65 60 1 0 77 70 1 0 37 9 1 0 32 20 1 0 29 21 1 0 1 87 1 0 1 88 1 0 1 89 1 0 2 90 1 0 3 91 1 0 7 92 1 1 8 93 1 1 10 94 1 0 10 95 1 0 11 96 1 0 12 97 1 6 13 98 1 0 13 99 1 0 15100 1 0 15101 1 0 15102 1 0 16103 1 0 16104 1 0 16105 1 0 18106 1 0 19107 1 0 19108 1 0 20109 1 1 22110 1 0 22111 1 0 22112 1 0 23113 1 0 23114 1 0 24115 1 0 24116 1 0 25117 1 1 27118 1 0 27119 1 0 27120 1 0 28121 1 0 28122 1 0 28123 1 0 29124 1 0 30125 1 0 30126 1 0 31127 1 0 31128 1 0 33129 1 0 33130 1 0 33131 1 0 35132 1 0 35133 1 0 35134 1 0 36135 1 0 36136 1 0 37137 1 1 38138 1 0 40139 1 1 41140 1 6 42141 1 6 43142 1 1 44143 1 1 47144 1 0 49145 1 0 51146 1 6 52147 1 1 53148 1 6 54149 1 6 55150 1 0 55151 1 0 57152 1 0 58153 1 0 60154 1 1 61155 1 6 62156 1 6 63157 1 6 64158 1 0 64159 1 0 66160 1 0 67161 1 0 68162 1 0 70163 1 1 71164 1 6 72165 1 6 73166 1 6 74167 1 1 75168 1 0 75169 1 0 76170 1 0 78171 1 0 79172 1 0 80173 1 0 84174 1 0 85175 1 0 86176 1 0 86177 1 0 86178 1 0 M END

Standard InCHIKey	QGDOZMOACPQFJM-CZDKGTEJSA-N
Standard InCHI	InChI=1S/C60H92O26/c1-10-12-35(66)81-48-49(82-36(67)13-11-2)60(25-62)27(20-55(48,3)4)26-14-15-32-57(7)18-17-34(56(5,6)31(57)16-19-58(32,8)59(26,9)21-33(60)65)80-54-47(86-52-42(73)40(71)39(70)30(22-61)79-52)44(43(74)45(84-54)50(75)76)83-53-46(38(69)29(64)24-78-53)85-51-41(72)37(68)28(63)23-77-51/h10-14,27-34,37-49,51-54,61-65,68-74H,15-25H2,1-9H3,(H,75,76)/b12-10-,13-11-/t27-,28+,29-,30+,31?,32+,33+,34-,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1
SMILES	C/C=CC(=O)O[C@H]1[C@@H]([C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)OC(=O)/C=CC

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1228.59	Volume:	1182.035 ? Van der Waals volume.
Dense:	1.039	LogP:	1.802 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.624 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.92 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	55.0
TPSA:	406.5 ? Topological Polar Surface Area.	H-Bond Acceptor:	26.0
H-Bond Donor:	13.0	Rings:	9.0
Heavy Atoms:	26.0

MedChem Properties

QED Drug-Likeness Score:	0.04	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.367	Fsp³:	0.85
MCE-18:	201.333 ? 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:	0.818	Fluc inhibitor:	0.006 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.005 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.011 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.337	Promiscuous compounds:	0.144

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.197	MDCK Permeability:	-5.209
Pgp-inhibitor:	0.0	Pgp-substrate:	0.289
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):	0.471
20% Bioavailability (F20%):	0.98	30% Bioavailability (F30%):	0.982
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.978
Plasma Protein Binding (PPB):	67.12%	Volume Distribution (VD):	-0.492
Fu:	19.734% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.9	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:	0.008
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.183
HLM stability:	0.092 ? 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):

-0.199

Half-life (T1/2):

3.102

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.516	Drug-induced Liver Injury (DILI):	0.591
AMES Toxicity:	0.936	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.003	Eye Corrosion:	0.0
Eye Irritation:	0.007	Respiratory Toxicity:	0.026
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.996
Hematotoxicity:	0.125	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.077	RPMI-8226 Immunitoxicity:	0.399
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.772
BCF:	0.271 ? 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:	3.482 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.619 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.354 ? 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
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[ 16712885]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.foodchem.2013.08.121]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[16180814]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	seeds	Shizuoka prefecture, Japan	n.a.	PMID[16499314]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18068204]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21434603]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	flower	n.a.	PMID[21922925]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[21925888]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	leaves	n.a.	n.a.	PMID[22377672]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	leaf	n.a.	PMID[23265489]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaves	Bandung, West Java, Indonesia		PMID[23621359]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37255739]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Seed Oil	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaf Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Cotyledon	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8258	Camellia sinensis	Species	Theaceae	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
Activity	9

Activity Type	# Activity
Organism	9

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

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	411.7	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	316.9	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	161.9	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	256.5	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	415.6	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	195.0	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	164.7	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	254.3	mg/dl	PMID[16180814]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	267.2	mg/dl	PMID[16180814]

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 NPC488308 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	22516
0.1-0.2	23057
0.2-0.3	3052
0.3-0.4	642
0.4-0.5	383
0.5-0.6	143
0.6-0.7	32
0.7-0.8	0
0.8-0.85	4
0.85-0.9	0
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9907	High Similarity	NPC312650
0.9464	High Similarity	NPC488309
0.9027	High Similarity	NPC110700
0.9018	High Similarity	NPC271610
0.8435	Intermediate Similarity	NPC476780
0.8407	Intermediate Similarity	NPC602995
0.822	Intermediate Similarity	NPC476777
0.812	Intermediate Similarity	NPC265841
0.7807	Intermediate Similarity	NPC25998
0.7797	Intermediate Similarity	NPC192765
0.7731	Intermediate Similarity	NPC178264
0.7627	Intermediate Similarity	NPC283417
0.7627	Intermediate Similarity	NPC200049
0.7398	Intermediate Similarity	NPC476779
0.7381	Intermediate Similarity	NPC279915
0.7377	Intermediate Similarity	NPC476774
0.7355	Intermediate Similarity	NPC329828
0.7167	Intermediate Similarity	NPC284449
0.7087	Intermediate Similarity	NPC476775
0.7073	Intermediate Similarity	NPC71391
0.688	Remote Similarity	NPC470518
0.6846	Remote Similarity	NPC476778
0.6794	Remote Similarity	NPC476776
0.6769	Remote Similarity	NPC484063
0.6769	Remote Similarity	NPC484064
0.6721	Remote Similarity	NPC609119
0.6719	Remote Similarity	NPC484059
0.6719	Remote Similarity	NPC484060
0.6695	Remote Similarity	NPC302887
0.6667	Remote Similarity	NPC160452
0.6667	Remote Similarity	NPC477193
0.6612	Remote Similarity	NPC329976
0.6587	Remote Similarity	NPC46823
0.6581	Remote Similarity	NPC44716
0.6535	Remote Similarity	NPC4749
0.6532	Remote Similarity	NPC478155
0.6532	Remote Similarity	NPC478154
0.6496	Remote Similarity	NPC605226
0.6489	Remote Similarity	NPC302543
0.6475	Remote Similarity	NPC187290
0.6406	Remote Similarity	NPC82380
0.6406	Remote Similarity	NPC244296
0.624	Remote Similarity	NPC107536
0.624	Remote Similarity	NPC280029
0.624	Remote Similarity	NPC9470
0.6231	Remote Similarity	NPC21691
0.6212	Remote Similarity	NPC484833
0.6179	Remote Similarity	NPC477191
0.6148	Remote Similarity	NPC64715
0.6032	Remote Similarity	NPC477195
0.6032	Remote Similarity	NPC606553
0.6015	Remote Similarity	NPC225791
0.5985	Remote Similarity	NPC484061
0.5985	Remote Similarity	NPC484062
0.5984	Remote Similarity	NPC475591
0.5984	Remote Similarity	NPC236870
0.5984	Remote Similarity	NPC477196
0.5954	Remote Similarity	NPC277212
0.5954	Remote Similarity	NPC30279
0.5952	Remote Similarity	NPC104137
0.5952	Remote Similarity	NPC207738
0.5952	Remote Similarity	NPC26626
0.595	Remote Similarity	NPC117714
0.592	Remote Similarity	NPC301449
0.592	Remote Similarity	NPC23275
0.592	Remote Similarity	NPC601290
0.5917	Remote Similarity	NPC80843
0.5917	Remote Similarity	NPC22956
0.5909	Remote Similarity	NPC329923
0.5909	Remote Similarity	NPC475281
0.5906	Remote Similarity	NPC11242
0.5906	Remote Similarity	NPC605294
0.5882	Remote Similarity	NPC127056
0.5873	Remote Similarity	NPC477078
0.5859	Remote Similarity	NPC475119
0.582	Remote Similarity	NPC30289
0.5814	Remote Similarity	NPC610204
0.5781	Remote Similarity	NPC480939
0.5772	Remote Similarity	NPC164389
0.5772	Remote Similarity	NPC232237
0.5758	Remote Similarity	NPC475140
0.5748	Remote Similarity	NPC477077
0.5736	Remote Similarity	NPC470475
0.5736	Remote Similarity	NPC288205
0.5736	Remote Similarity	NPC51465
0.5714	Remote Similarity	NPC47995
0.5703	Remote Similarity	NPC469947
0.5703	Remote Similarity	NPC480948
0.5702	Remote Similarity	NPC603026
0.5693	Remote Similarity	NPC329657
0.5682	Remote Similarity	NPC603137
0.5674	Remote Similarity	NPC489209
0.5656	Remote Similarity	NPC263756
0.5635	Remote Similarity	NPC79718
0.5625	Remote Similarity	NPC187618
0.5597	Remote Similarity	NPC473918
0.5588	Remote Similarity	NPC286457
0.5573	Remote Similarity	NPC473824
0.5556	Remote Similarity	NPC181066
0.5556	Remote Similarity	NPC85154
0.5548	Remote Similarity	NPC489208
0.5547	Remote Similarity	NPC291903
0.5546	Remote Similarity	NPC1046
0.5528	Remote Similarity	NPC213674
0.552	Remote Similarity	NPC251768
0.5496	Remote Similarity	NPC185466
0.5496	Remote Similarity	NPC478152
0.5496	Remote Similarity	NPC478151
0.5476	Remote Similarity	NPC105800
0.5469	Remote Similarity	NPC470914
0.5462	Remote Similarity	NPC475486
0.5462	Remote Similarity	NPC477194
0.5455	Remote Similarity	NPC610461
0.5448	Remote Similarity	NPC470476
0.5447	Remote Similarity	NPC472949
0.5447	Remote Similarity	NPC488561
0.5441	Remote Similarity	NPC478597
0.5435	Remote Similarity	NPC262796
0.5435	Remote Similarity	NPC45346
0.5429	Remote Similarity	NPC11577
0.5429	Remote Similarity	NPC141600
0.5426	Remote Similarity	NPC324875
0.5426	Remote Similarity	NPC218954
0.5426	Remote Similarity	NPC292677
0.542	Remote Similarity	NPC210729
0.542	Remote Similarity	NPC82931
0.5414	Remote Similarity	NPC123522
0.541	Remote Similarity	NPC59804
0.5397	Remote Similarity	NPC488526
0.5391	Remote Similarity	NPC488515
0.5385	Remote Similarity	NPC480474
0.5379	Remote Similarity	NPC472267
0.5379	Remote Similarity	NPC115656
0.5362	Remote Similarity	NPC478596
0.536	Remote Similarity	NPC112352
0.5357	Remote Similarity	NPC475377
0.5357	Remote Similarity	NPC476074
0.5354	Remote Similarity	NPC63159
0.5344	Remote Similarity	NPC481078
0.5344	Remote Similarity	NPC609281
0.5338	Remote Similarity	NPC313110
0.5333	Remote Similarity	NPC478150
0.5312	Remote Similarity	NPC470913
0.5285	Remote Similarity	NPC56713
0.528	Remote Similarity	NPC469946
0.5276	Remote Similarity	NPC104400
0.5276	Remote Similarity	NPC10320
0.5276	Remote Similarity	NPC480475
0.5267	Remote Similarity	NPC480473
0.5256	Remote Similarity	NPC485563
0.5255	Remote Similarity	NPC252289
0.5255	Remote Similarity	NPC305793
0.5252	Remote Similarity	NPC473452
0.5245	Remote Similarity	NPC220160
0.5238	Remote Similarity	NPC192791
0.5221	Remote Similarity	NPC166422
0.5221	Remote Similarity	NPC219180
0.5221	Remote Similarity	NPC251263
0.5214	Remote Similarity	NPC470876
0.5194	Remote Similarity	NPC481082
0.5194	Remote Similarity	NPC164419
0.5194	Remote Similarity	NPC488517
0.5191	Remote Similarity	NPC477075
0.5191	Remote Similarity	NPC477076
0.5191	Remote Similarity	NPC606145
0.5188	Remote Similarity	NPC815
0.5185	Remote Similarity	NPC151543
0.517	Remote Similarity	NPC485562
0.5156	Remote Similarity	NPC2370
0.5154	Remote Similarity	NPC471435
0.5154	Remote Similarity	NPC471434
0.5149	Remote Similarity	NPC172365
0.5147	Remote Similarity	NPC471384
0.5116	Remote Similarity	NPC118440
0.5115	Remote Similarity	NPC37134
0.5111	Remote Similarity	NPC252657
0.5111	Remote Similarity	NPC88311
0.5109	Remote Similarity	NPC123199
0.5109	Remote Similarity	NPC609305
0.5106	Remote Similarity	NPC329993
0.5082	Remote Similarity	NPC90856
0.5077	Remote Similarity	NPC123796
0.5077	Remote Similarity	NPC297263
0.5075	Remote Similarity	NPC477197
0.5072	Remote Similarity	NPC269484
0.5072	Remote Similarity	NPC97918
0.5071	Remote Similarity	NPC57484
0.5068	Remote Similarity	NPC150893
0.5068	Remote Similarity	NPC33012
0.5067	Remote Similarity	NPC475368
0.5041	Remote Similarity	NPC164194
0.5038	Remote Similarity	NPC484832
0.5038	Remote Similarity	NPC477192
0.5036	Remote Similarity	NPC470912
0.5034	Remote Similarity	NPC329960

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488308 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6893
0.1-0.2	2200
0.2-0.3	53
0.3-0.4	3
0.4-0.5	1
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