NPASS Compound

Natural Product: NPC76840

Natural Product ID	NPC76840
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	TXQLFMCRDJSJDN-YKBNHCIXSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101704407
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 168175 0 0 0 0 0 0 0 0999 V2000 7.1120 -0.8981 -4.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 0.1664 -4.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 1.4669 -4.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4777 0.0522 -3.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 -1.0600 -2.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 1.2634 -2.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 1.1637 -1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 0.6117 -0.4779 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2002 1.5609 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 0.8856 0.5371 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8570 2.4147 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 2.7555 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 1.4565 0.8093 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5884 0.9443 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 0.5774 -0.0338 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1259 -0.8125 0.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3489 -0.9768 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 0.1197 0.2921 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6680 0.0250 -0.0896 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9257 0.0268 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 -1.2640 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -1.0650 1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4014 -0.2267 0.9461 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8675 1.1175 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 2.0461 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4646 1.7439 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 1.1528 0.6261 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8563 2.5268 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 2.5902 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 1.4611 0.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3880 1.7959 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9153 -0.9515 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1883 -1.5017 0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1563 -0.9072 -0.8720 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2534 -1.6547 -2.1535 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3419 -3.1572 -1.9005 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3376 -3.3932 -0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4462 -4.8894 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6799 -5.3027 -0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1638 -2.8622 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4220 -3.7434 -2.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2169 -1.3788 -3.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4128 -0.6294 -0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6279 0.6896 -0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7485 1.2072 -0.9101 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7444 2.7206 -0.7145 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5690 3.1269 0.7099 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5259 2.0206 1.7023 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9134 1.8284 2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4053 3.0347 2.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0929 0.8068 1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4890 4.0226 0.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8182 3.3339 -1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5341 0.8740 -2.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 -1.5400 -1.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4705 -0.6742 -0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 -1.1338 0.8014 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3215 -2.4159 1.2482 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2988 -3.5862 1.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5665 -3.3063 1.9796 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8066 -1.8477 1.8754 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2081 -1.3725 1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0644 -1.8647 0.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2937 -1.2696 1.1333 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4546 -2.1707 1.3608 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6183 -1.2721 1.8093 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7764 -0.0534 0.9560 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4628 0.5378 0.5079 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6494 1.5189 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3830 2.0221 -0.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6120 -0.4753 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4422 0.9254 1.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8222 -1.9708 1.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2499 -3.0527 2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3204 -1.4662 0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 -3.7560 3.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 -3.7372 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -2.3002 2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8812 -1.8572 -4.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8402 -0.8722 -5.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0908 2.2740 -4.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 1.2627 -6.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 1.7269 -4.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 1.7585 -3.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5465 2.0738 -2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 0.4997 -2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 2.1412 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0431 1.8572 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2826 2.4720 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1919 1.0318 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 0.3603 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 2.6535 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 2.9753 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 3.5090 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 3.2677 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 1.3209 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 1.3326 2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -0.1579 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 0.9969 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 -1.3274 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5138 -1.2071 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -1.9764 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 -0.0036 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 1.0033 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -0.3833 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8128 -0.6460 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -1.8365 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -1.9680 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7171 -2.0669 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8892 -0.6831 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1913 -0.2334 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3714 3.0949 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2595 1.7160 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5498 2.0270 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5244 2.0300 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5665 1.0487 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 2.6923 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 1.0543 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 3.2562 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 2.7833 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 2.6574 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 3.5380 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.3532 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 0.9693 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 2.5373 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4410 -1.2019 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7436 0.1061 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1976 -1.3978 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4224 -3.6181 -2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2082 -2.8875 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3849 -5.1269 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6845 -5.4526 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3612 -4.5896 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2305 -4.6813 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 -2.1999 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7701 1.3500 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7257 0.8077 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8137 3.0624 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4698 3.7675 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8200 2.3636 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7610 1.1091 3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5992 1.3927 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2121 3.2684 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6923 4.7620 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5484 3.6582 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5780 1.0023 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 -2.5022 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 -0.4025 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 -2.6862 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 -4.4787 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3723 -3.8518 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 -1.3307 2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6150 -1.6122 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2814 -0.2537 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2422 -0.5632 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7970 -2.7050 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4389 -0.9218 2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3895 -0.2247 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9048 1.0381 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2540 2.3905 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0112 1.0064 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3459 3.0113 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2526 1.8373 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4487 -1.5951 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6130 -3.9613 2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2219 -3.6932 3.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 -4.5187 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 -3.1875 3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 6 23 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 36 41 1 0 35 42 1 0 34 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 48 51 1 0 47 52 1 0 46 53 1 0 45 54 1 0 16 55 1 0 8 56 1 6 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 67 68 1 0 68 69 1 0 69 70 1 0 68 71 1 0 67 72 1 0 66 73 1 0 65 74 1 0 61 75 1 0 60 76 1 0 59 77 1 0 58 78 1 0 15 10 1 0 30 18 1 0 40 33 1 0 51 44 1 0 75 57 1 0 30 13 1 0 71 64 1 0 27 19 1 0 1 79 1 0 1 80 1 0 3 81 1 0 3 82 1 0 3 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 9 88 1 0 9 89 1 0 9 90 1 0 10 91 1 1 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 14 96 1 0 14 97 1 0 14 98 1 0 15 99 1 6 16100 1 1 17101 1 0 17102 1 0 18103 1 1 20104 1 0 20105 1 0 20106 1 0 21107 1 0 21108 1 0 22109 1 0 22110 1 0 23111 1 1 25112 1 0 25113 1 0 25114 1 0 26115 1 0 26116 1 0 26117 1 0 27118 1 1 28119 1 0 28120 1 0 29121 1 0 29122 1 0 31123 1 0 31124 1 0 31125 1 0 33126 1 1 34127 1 6 35128 1 6 36129 1 6 37130 1 1 38131 1 0 38132 1 0 39133 1 0 41134 1 0 42135 1 0 44136 1 1 45137 1 1 46138 1 6 47139 1 1 48140 1 1 49141 1 0 49142 1 0 50143 1 0 52144 1 0 53145 1 0 54146 1 0 55147 1 0 57148 1 1 58149 1 6 59150 1 1 60151 1 6 61152 1 1 62153 1 0 62154 1 0 64155 1 1 65156 1 6 66157 1 1 67158 1 6 68159 1 1 69160 1 0 69161 1 0 70162 1 0 72163 1 0 73164 1 0 74165 1 0 76166 1 0 77167 1 0 78168 1 0 M END

Standard InCHIKey	TXQLFMCRDJSJDN-YKBNHCIXSA-N
Standard InCHI	InChI=1S/C54H90O24/c1-22(2)24(58)10-16-54(8,78-48-44(70)40(66)37(63)29(75-48)21-71-46-42(68)38(64)34(60)26(18-55)72-46)23-9-14-53(7)33(23)25(59)17-31-51(5)13-12-32(50(3,4)30(51)11-15-52(31,53)6)76-49-45(41(67)36(62)28(20-57)74-49)77-47-43(69)39(65)35(61)27(19-56)73-47/h23,25-49,55-57,59-70H,1,9-21H2,2-8H3/t23-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
SMILES	C=C(C)C(=O)CC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1122.58	Volume:	1079.781 ? Van der Waals volume.
Dense:	1.04	LogP:	0.441 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.403 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.513 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	46.0
TPSA:	394.36 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	15.0	Rings:	8.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.051	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.948	Fsp³:	0.944
MCE-18:	181.219 ? 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:	0.702	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.298	Promiscuous compounds:	0.272

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.92	MDCK Permeability:	-4.906
Pgp-inhibitor:	0.0	Pgp-substrate:	0.068
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):	0.999
20% Bioavailability (F20%):	0.836	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.013
Plasma Protein Binding (PPB):	64.715%	Volume Distribution (VD):	-0.369
Fu:	23.545% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.001	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:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.871
HLM stability:	0.001 ? 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):

-0.367

Half-life (T1/2):

3.486

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.649	Drug-induced Liver Injury (DILI):	0.799
AMES Toxicity:	0.989	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.031	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.803	Drug-induced Nephrotoxicity:	0.993
Genotoxicity:	0.271	RPMI-8226 Immunitoxicity:	0.267
A549 Cytotoxicity:	0.945	Hek293 Cytotoxicity:	0.421
BCF:	0.981 ? 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:	3.292 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.506 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.552 ? 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
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]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Steamed Roots	n.a.	n.a.	PMID[26200131]
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14105.2	Panax pseudo-ginseng var. notoginseng	Varieties	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14105.2	Panax pseudo-ginseng var. notoginseng	Varieties	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21891	Panax notoginseng	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[TM-MC]
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

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 NPC76840 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	21338
0.1-0.2	23789
0.2-0.3	3504
0.3-0.4	961
0.4-0.5	207
0.5-0.6	30
0.6-0.7	17
0.7-0.8	0
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8242	Intermediate Similarity	NPC208650
0.8211	Intermediate Similarity	NPC472718
0.8065	Intermediate Similarity	NPC220427
0.7755	Intermediate Similarity	NPC135369
0.7629	Intermediate Similarity	NPC14946
0.7629	Intermediate Similarity	NPC159005
0.7629	Intermediate Similarity	NPC63368
0.7363	Intermediate Similarity	NPC208477
0.7308	Intermediate Similarity	NPC146868
0.7283	Intermediate Similarity	NPC69737
0.7128	Intermediate Similarity	NPC472719
0.7115	Intermediate Similarity	NPC241381
0.7075	Intermediate Similarity	NPC488294
0.6847	Remote Similarity	NPC488291
0.6538	Remote Similarity	NPC246124
0.6337	Remote Similarity	NPC234160
0.6327	Remote Similarity	NPC207845
0.6325	Remote Similarity	NPC488293
0.6311	Remote Similarity	NPC65167
0.6304	Remote Similarity	NPC31907
0.6263	Remote Similarity	NPC269627
0.6224	Remote Similarity	NPC181467
0.6216	Remote Similarity	NPC488292
0.6214	Remote Similarity	NPC472988
0.6214	Remote Similarity	NPC38217
0.6204	Remote Similarity	NPC472716
0.6082	Remote Similarity	NPC312553
0.6058	Remote Similarity	NPC476360
0.6058	Remote Similarity	NPC476361
0.602	Remote Similarity	NPC472987
0.5876	Remote Similarity	NPC159036
0.5816	Remote Similarity	NPC472897
0.5816	Remote Similarity	NPC472896
0.5816	Remote Similarity	NPC274833
0.5773	Remote Similarity	NPC8431
0.5758	Remote Similarity	NPC8039
0.5758	Remote Similarity	NPC120123
0.5577	Remote Similarity	NPC472715
0.5536	Remote Similarity	NPC6931
0.5536	Remote Similarity	NPC180183
0.5429	Remote Similarity	NPC194842
0.5429	Remote Similarity	NPC152584
0.5429	Remote Similarity	NPC304011
0.53	Remote Similarity	NPC157659
0.5288	Remote Similarity	NPC139271
0.5283	Remote Similarity	NPC127801
0.5283	Remote Similarity	NPC276758
0.5254	Remote Similarity	NPC146652
0.5234	Remote Similarity	NPC472717
0.5225	Remote Similarity	NPC160816
0.5208	Remote Similarity	NPC473198
0.5196	Remote Similarity	NPC252253
0.5155	Remote Similarity	NPC66654
0.5146	Remote Similarity	NPC45959
0.513	Remote Similarity	NPC470514
0.5102	Remote Similarity	NPC234287
0.5096	Remote Similarity	NPC16573
0.5094	Remote Similarity	NPC213190
0.5091	Remote Similarity	NPC208594
0.5044	Remote Similarity	NPC305418

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC76840 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7110
0.1-0.2	1978
0.2-0.3	56
0.3-0.4	5
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