NPASS Compound

Natural Product: NPC298589

Natural Product ID	NPC298589
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JDCPEKQWFDWQLI-UHFFFAOYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	100018
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

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 165172 0 0 0 0 0 0 0 0999 V2000 -7.9841 -2.8382 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5806 -2.6636 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2990 -2.4405 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 -2.2465 2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0111 -0.9872 2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 -0.5639 1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 0.7685 2.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 -1.5660 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 -1.7923 3.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 -2.9606 2.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 -2.8660 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 -4.1248 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -1.7183 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 -0.5728 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 -1.0616 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -2.3105 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 -2.2469 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 -3.6900 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 -1.5943 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -1.4109 -2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 -0.6612 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -0.4135 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0816 -0.2882 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 0.9146 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -1.5993 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -1.3194 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 -2.1751 2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 -2.8290 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -4.3128 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 0.6352 -1.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3338 0.8271 -2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7866 2.0440 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5559 3.3470 -2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0452 3.2093 -3.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 1.7712 -3.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8108 1.5483 -5.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6984 1.7164 -6.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 0.8691 -3.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0885 4.0557 -3.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3229 4.3219 -1.5416 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 1.9617 -1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3219 2.0988 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8658 0.7758 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3317 0.8519 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5580 2.0219 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7703 3.2225 1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7522 3.6599 2.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2741 3.7597 4.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2380 3.1266 0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2350 1.5258 3.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6305 -0.3420 1.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1934 0.3715 2.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 0.2649 1.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 -0.2258 0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7613 0.7843 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 1.9117 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 1.6185 -2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 1.8994 -2.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2081 1.2582 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3122 0.6775 -2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3713 0.1484 -1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0974 0.9965 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5533 1.0688 -1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2953 1.3762 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2495 1.1768 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8402 0.3427 1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8870 1.1089 2.4472 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2001 0.5049 0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7335 2.6882 -0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6890 2.1678 -2.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6218 0.3082 -0.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3838 1.5185 -4.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4444 0.3022 -2.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 3.1244 -0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6598 -2.7606 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8635 -3.9306 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0380 -2.5905 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2912 -2.3101 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6454 -2.3988 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5479 -2.3050 2.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 -3.1476 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7301 -0.1207 2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 -1.1103 3.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 0.5356 3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 1.3558 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 1.3811 2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 -2.5676 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 -2.1141 3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 -0.9473 3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 -3.8832 3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -3.0362 3.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 -5.0111 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -3.9988 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 -4.2325 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 -2.0616 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 0.0889 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 -0.1558 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 -1.2050 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -3.1372 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 -3.7886 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -4.4073 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 -3.9473 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -2.3398 -2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 -0.6772 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 -2.3610 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -0.8409 -3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 -1.1463 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 0.5176 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 0.0095 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2244 -1.2701 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 1.7351 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 1.1760 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 1.0635 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -2.3720 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -0.2336 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -1.4016 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -1.5574 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -2.9276 2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 -4.5270 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -5.0007 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 -4.4414 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 -0.0679 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2164 2.1717 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 3.6700 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2189 3.4017 -4.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4332 1.5781 -3.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2163 0.5210 -5.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6449 2.2421 -5.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 0.7996 -6.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9397 3.6159 -4.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 4.8970 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3518 2.2521 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7423 -0.0561 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9896 0.8812 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6542 2.1883 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5069 4.0812 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8682 2.9690 2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 4.6479 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4226 4.6970 4.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9247 1.7755 4.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2222 -0.1260 2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4447 -0.5835 2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 1.1878 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 1.3072 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 2.0455 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 2.2827 -2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3406 3.0228 -2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6868 2.0738 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 -0.1440 -3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6953 1.4263 -3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7176 2.0375 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9020 0.1485 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1549 0.6825 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9232 2.1396 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0924 0.1994 2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2391 -0.6122 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6961 0.9125 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9864 3.3134 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0227 2.8787 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8365 2.0003 -4.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 0.2341 -2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 3.4074 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5017 -2.3012 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6080 -2.3780 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8779 -3.8497 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 21 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 35 38 1 0 34 39 1 0 33 40 1 0 32 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 46 49 1 0 45 50 1 0 44 51 1 0 43 52 1 0 14 53 1 0 6 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 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 65 66 1 0 66 67 1 0 65 68 1 0 64 69 1 0 63 70 1 0 59 71 1 0 58 72 1 0 57 73 1 0 56 74 1 0 2 75 1 0 13 8 1 0 28 16 1 0 38 31 1 0 49 42 1 0 71 55 1 0 28 11 1 0 68 62 1 0 25 17 1 0 1 76 1 0 1 77 1 0 1 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 7 84 1 0 7 85 1 0 7 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 12 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 18100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 21107 1 0 23108 1 0 23109 1 0 23110 1 0 24111 1 0 24112 1 0 24113 1 0 25114 1 0 26115 1 0 26116 1 0 27117 1 0 27118 1 0 29119 1 0 29120 1 0 29121 1 0 31122 1 0 32123 1 0 33124 1 0 34125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 39130 1 0 40131 1 0 42132 1 0 43133 1 0 44134 1 0 45135 1 0 46136 1 0 47137 1 0 47138 1 0 48139 1 0 50140 1 0 51141 1 0 52142 1 0 53143 1 0 55144 1 0 56145 1 0 57146 1 0 58147 1 0 59148 1 0 60149 1 0 60150 1 0 62151 1 0 63152 1 0 64153 1 0 65154 1 0 66155 1 0 66156 1 0 67157 1 0 69158 1 0 70159 1 0 72160 1 0 73161 1 0 74162 1 0 75163 1 0 75164 1 0 75165 1 0 M END

Standard InCHIKey	JDCPEKQWFDWQLI-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
SMILES	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C3(C)CCC(C(C)(C)C3CCC21C)OC1C(C(C(C(CO)O1)O)O)OC1C(C(C(C(CO)O1)O)O)O)O)OC1C(C(C(C(COC2C(C(C(CO)O2)O)O)O1)O)O)O)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1078.59	Volume:	1047.541 ? Van der Waals volume.
Dense:	1.03	LogP:	0.153 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.484 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.265 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	16.0	Rigid Bonds:	44.0
TPSA:	357.06 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	14.0	Rings:	8.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.061	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.786	Fsp³:	0.962
MCE-18:	175.0 ? 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:	0.003	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.038 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.259 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.407	Promiscuous compounds:	0.007

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.749	MDCK Permeability:	-4.845
Pgp-inhibitor:	0.0	Pgp-substrate:	0.957
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):	1.0
20% Bioavailability (F20%):	0.08	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.023	MRP1:	1.0
Plasma Protein Binding (PPB):	31.742%	Volume Distribution (VD):	-0.442
Fu:	38.261% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.0
OATP1B3 inhibitor:	0.004	BCRP inhibitor:	0.0
BSEP inhibitor:	0.006

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.148	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.988	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.003	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.002
HLM stability:	0.0 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-0.324

Half-life (T1/2):

3.844

ADMET: Toxicity

hERG Blockers:	0.016	hERG Blockers (10um):	0.374
Human Hepatotoxicity (H-HT):	0.359	Drug-induced Liver Injury (DILI):	0.134
AMES Toxicity:	0.351	Rat Oral Acute Toxicity:	0.051
Maximum Recommended Daily Dose:	0.03	Skin Sensitization:	0.06
Carcinogencity:	0.007	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.489	Ototoxicity:	1.0
Hematotoxicity:	0.003	Drug-induced Nephrotoxicity:	0.008
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.077
A549 Cytotoxicity:	0.014	Hek293 Cytotoxicity:	0.699
BCF:	1.389 ? 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:	4.558 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.609 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.028 ? 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
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[ 12877918]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO28005	Panax japonicus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12350149]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Flower buds	n.a.	n.a.	PMID[12880307]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Stems	n.a.	n.a.	PMID[17663584]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Roots	n.a.	n.a.	PMID[18186611]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[18409045]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[19926279]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	root	n.a.	PMID[2092947]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	berry	n.a.	n.a.	PMID[21216145]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	leaves	n.a.	n.a.	PMID[24290061]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24968750]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25152999]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	leaves and stems	n.a.	n.a.	PMID[25442304]
NPO28005.1	Panax japonicus var. bipinnatifidus	Varieties	Araliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[2618703]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Steamed Roots	n.a.	n.a.	PMID[26200131]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	stems-leaves	n.a.	n.a.	PMID[26420067]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	stem	n.a.	PMID[27914541]
NPO28005	Panax japonicus	Species	Araliaceae	Eukaryota	Roots	n.a.	n.a.	PMID[28006911]
NPO28005	Panax japonicus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28202328]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	Flower Buds	n.a.	n.a.	PMID[28345906]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32129622]
NPO28005	Panax japonicus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29812	Panax quinquefolium	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28005.1	Panax japonicus var. bipinnatifidus	Varieties	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29812	Panax quinquefolium	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28005.1	Panax japonicus var. bipinnatifidus	Varieties	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28005	Panax japonicus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29812	Panax quinquefolium	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28005	Panax japonicus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28005.1	Panax japonicus var. bipinnatifidus	Varieties	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28005	Panax japonicus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21891	Panax notoginseng	Species	Araliaceae	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

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

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
-	Mus musculus	LD50	=	3.420350675	mg/kg	TOXRIC

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 NPC298589 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	22493
0.1-0.2	22817
0.2-0.3	3259
0.3-0.4	942
0.4-0.5	276
0.5-0.6	31
0.6-0.7	21
0.7-0.8	0
0.8-0.85	3
0.85-0.9	3
0.9-0.95	3
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC220427
0.9762	High Similarity	NPC208650
0.9	High Similarity	NPC14946
0.9	High Similarity	NPC159005
0.9	High Similarity	NPC63368
0.8913	High Similarity	NPC135369
0.881	High Similarity	NPC208477
0.8706	High Similarity	NPC69737
0.8469	Intermediate Similarity	NPC488294
0.8367	Intermediate Similarity	NPC146868
0.8163	Intermediate Similarity	NPC241381
0.7981	Intermediate Similarity	NPC488291
0.7732	Intermediate Similarity	NPC246124
0.7647	Intermediate Similarity	NPC31907
0.75	Intermediate Similarity	NPC269627
0.7473	Intermediate Similarity	NPC181467
0.7364	Intermediate Similarity	NPC488293
0.732	Intermediate Similarity	NPC65167
0.7308	Intermediate Similarity	NPC488292
0.6869	Remote Similarity	NPC472988
0.6869	Remote Similarity	NPC38217
0.6774	Remote Similarity	NPC312553
0.6731	Remote Similarity	NPC180183
0.6667	Remote Similarity	NPC234160
0.6635	Remote Similarity	NPC472718
0.6596	Remote Similarity	NPC8039
0.6596	Remote Similarity	NPC120123
0.6571	Remote Similarity	NPC6931
0.6531	Remote Similarity	NPC152584
0.6495	Remote Similarity	NPC213190
0.6452	Remote Similarity	NPC157659
0.6383	Remote Similarity	NPC159036
0.6364	Remote Similarity	NPC127801
0.6355	Remote Similarity	NPC472716
0.6333	Remote Similarity	NPC66654
0.625	Remote Similarity	NPC160816
0.62	Remote Similarity	NPC194842
0.6117	Remote Similarity	NPC208594
0.6071	Remote Similarity	NPC146652
0.602	Remote Similarity	NPC472987
0.5979	Remote Similarity	NPC472897
0.5979	Remote Similarity	NPC472896
0.5905	Remote Similarity	NPC476360
0.5905	Remote Similarity	NPC476361
0.5745	Remote Similarity	NPC234287
0.5728	Remote Similarity	NPC472715
0.57	Remote Similarity	NPC16573
0.5631	Remote Similarity	NPC472719
0.5612	Remote Similarity	NPC114874
0.5579	Remote Similarity	NPC88000
0.5579	Remote Similarity	NPC4831
0.5579	Remote Similarity	NPC472023
0.5567	Remote Similarity	NPC160734
0.5545	Remote Similarity	NPC165033
0.5545	Remote Similarity	NPC273879
0.5534	Remote Similarity	NPC131479
0.54	Remote Similarity	NPC611039
0.5377	Remote Similarity	NPC472717
0.5368	Remote Similarity	NPC280825
0.5368	Remote Similarity	NPC473198
0.5288	Remote Similarity	NPC139271
0.5283	Remote Similarity	NPC304011
0.5221	Remote Similarity	NPC148603
0.5196	Remote Similarity	NPC252253
0.5146	Remote Similarity	NPC45959
0.514	Remote Similarity	NPC276758
0.5135	Remote Similarity	NPC470512
0.513	Remote Similarity	NPC470514
0.505	Remote Similarity	NPC309425
0.5044	Remote Similarity	NPC305418
0.5043	Remote Similarity	NPC470914

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC298589 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7602
0.1-0.2	1486
0.2-0.3	56
0.3-0.4	6
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data