NPASS Compound

Natural Product: NPC480553

Natural Product ID	NPC480553
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	XJOTXMLDNWCDRH-YQTWOTKZSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44576180
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal 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 155164 0 0 0 0 0 0 0 0999 V2000 12.2510 4.5627 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6787 3.2737 -2.3923 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2263 2.2849 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4981 0.9657 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0382 1.1876 -1.4036 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4140 0.9502 -0.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8210 1.9998 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9588 1.0825 -0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0231 0.5035 -1.8449 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0764 -0.7135 -1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1116 -0.2378 -0.7952 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0408 -1.1878 -0.3396 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2837 -1.6527 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -2.0320 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 -1.7301 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 -2.1833 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 -0.9638 0.1032 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8604 0.2771 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 0.1304 1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -0.9726 0.9694 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0333 -1.8640 2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -0.3491 0.5638 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9899 0.1252 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 0.9489 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0177 0.2089 0.3318 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6865 -0.9458 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.9401 1.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 -0.7858 0.4890 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1314 -1.9212 0.8981 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9747 -1.4849 2.1074 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8417 -0.3578 1.6564 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0803 0.6601 0.8331 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3427 2.0288 1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6659 2.3954 1.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 0.4694 0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8615 -0.9179 0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1103 -0.6166 1.3018 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0044 0.0588 0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0652 0.7732 1.0869 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8614 -0.3228 1.7678 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9013 -1.1782 2.5522 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6751 -2.3215 3.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2263 -3.1664 2.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 -1.6955 1.7769 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8399 0.1556 2.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8296 1.6641 0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6671 2.9559 0.8500 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0372 3.9030 -0.1414 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0285 4.3578 -1.1874 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2845 4.7844 -0.5031 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7926 3.8748 0.5565 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6376 2.7272 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6019 3.2391 -0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8120 3.4830 1.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9918 6.0302 0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1910 3.4373 -2.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6000 5.0469 0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3390 0.8621 -0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 -0.9941 3.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 -2.3345 -0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 -3.7055 -0.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2955 -4.3222 0.0234 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5786 -5.6098 -0.7297 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2469 -5.4749 -2.1957 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8426 -4.0146 -2.3912 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6295 -3.7165 -3.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 -3.8488 -1.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3380 -5.8371 -2.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8627 -6.6489 -0.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 -4.6951 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3240 0.1641 -2.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5760 2.3697 -1.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4218 2.6875 -3.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 4.5521 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8225 4.8090 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4076 5.3839 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4392 3.5249 -3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0925 2.7458 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3150 2.1677 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7878 0.4196 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8504 0.4196 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -0.0545 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8113 1.7337 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1035 1.9669 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8933 3.0117 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6840 2.1418 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 1.2721 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5933 -1.6403 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5879 -0.8608 -2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 0.6638 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4528 -2.0866 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2931 -0.8827 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 -2.5605 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 -2.6060 -2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -2.8355 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 -2.8389 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 -0.8675 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 0.5379 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 1.1065 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 1.0947 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -0.1532 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4731 -1.3214 3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 -2.7318 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 -2.2348 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 0.5754 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3161 0.7498 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 -0.7528 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8034 1.1372 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 1.9077 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3276 -1.5392 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3425 -0.5118 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9351 -1.5468 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 -0.7864 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 -2.7584 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 -2.3161 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3627 0.1454 2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 0.6885 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 2.7901 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 1.9846 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 3.1393 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0048 0.0628 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5672 -0.7663 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4836 1.2933 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2652 -0.9592 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4536 -0.5613 3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4676 -1.8950 3.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 -2.9487 3.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1896 -3.3186 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5400 -0.5539 2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9262 2.8894 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1581 3.4494 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5635 5.2764 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1196 4.9905 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5131 4.4952 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2024 2.2388 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0910 1.9516 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2121 3.2523 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4937 6.7708 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4667 3.5702 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6417 5.2340 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2613 0.3753 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -0.2721 3.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 -4.1952 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1411 -3.6012 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 -5.8405 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3701 -6.1381 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 -3.3936 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 -3.6318 -4.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 -2.7125 -4.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 -4.4628 -4.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1692 -5.5587 -2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 -6.9993 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4313 -4.9200 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9449 3.4089 -3.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7238 1.7998 -3.5917 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 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 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 17 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 31 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 40 45 1 0 39 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 51 54 1 0 50 55 1 0 49 56 1 0 48 57 1 0 38 58 1 0 30 59 1 0 29 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 65 67 1 0 64 68 1 0 63 69 1 0 62 70 1 0 9 71 1 0 5 72 1 6 72 73 1 0 73 2 1 0 71 5 1 0 25 8 1 0 35 28 1 0 44 37 1 0 54 47 1 0 67 61 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 6 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 6 82 1 1 7 83 1 0 7 84 1 0 7 85 1 0 8 86 1 6 9 87 1 6 10 88 1 0 10 89 1 0 11 90 1 6 12 91 1 1 13 92 1 0 13 93 1 0 14 94 1 0 16 95 1 0 16 96 1 0 17 97 1 6 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 21102 1 0 21103 1 0 21104 1 0 22105 1 6 23106 1 0 23107 1 0 24108 1 0 24109 1 0 26110 1 0 26111 1 0 26112 1 0 28113 1 6 29114 1 1 30115 1 1 31116 1 1 32117 1 6 33118 1 0 33119 1 0 34120 1 0 37121 1 1 38122 1 6 39123 1 1 40124 1 6 41125 1 1 42126 1 0 42127 1 0 43128 1 0 45129 1 0 47130 1 1 48131 1 6 49132 1 6 50133 1 6 51134 1 1 52135 1 0 52136 1 0 53137 1 0 55138 1 0 56139 1 0 57140 1 0 58141 1 0 59142 1 0 61143 1 1 62144 1 1 63145 1 6 64146 1 6 65147 1 1 66148 1 0 66149 1 0 66150 1 0 68151 1 0 69152 1 0 70153 1 0 73154 1 0 73155 1 0 M END

Standard InCHIKey	XJOTXMLDNWCDRH-YQTWOTKZSA-N
Standard InCHI	InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21-,22-,24-,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-,50-,51+/m0/s1
SMILES	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1046.53	Volume:	995.836 ? Van der Waals volume.
Dense:	1.051	LogP:	0.96 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.977 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.139 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	54.0
TPSA:	335.06 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	12.0	Rings:	10.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.1	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.175	Fsp³:	0.961
MCE-18:	259.76 ? 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:	0.681	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:	0.333	Promiscuous compounds:	0.007

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.679	MDCK Permeability:	-4.929
Pgp-inhibitor:	0.0	Pgp-substrate:	0.792
PAMPA:	0.999 ? 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):	0.0
20% Bioavailability (F20%):	0.007	30% Bioavailability (F30%):	0.991
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.001
Plasma Protein Binding (PPB):	54.876%	Volume Distribution (VD):	-0.408
Fu:	34.603% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.146
BSEP inhibitor:	0.002

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.004	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.002
CYP3A4-inhibitor:	0.998	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.563
HLM stability:	0.767 ? 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):

-0.333

Half-life (T1/2):

3.941

ADMET: Toxicity

hERG Blockers:	0.007	hERG Blockers (10um):	0.011
Human Hepatotoxicity (H-HT):	0.5	Drug-induced Liver Injury (DILI):	0.984
AMES Toxicity:	0.96	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.021	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.257	Drug-induced Nephrotoxicity:	0.824
Genotoxicity:	0.001	RPMI-8226 Immunitoxicity:	0.311
A549 Cytotoxicity:	0.869	Hek293 Cytotoxicity:	0.771
BCF:	1.464 ? 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:	3.356 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.575 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.869 ? 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
NPO40795	Balanites aegyptica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[1812210]
NPO40795	Balanites aegyptica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]

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
ED50	1

Activity Type	# Activity
Cell line	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
NPT168	Cell line	P388	Mus musculus	ED50	=	0.41	ug ml-1	PMID[1812210]

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 NPC480553 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	25849
0.1-0.2	20764
0.2-0.3	2326
0.3-0.4	671
0.4-0.5	106
0.5-0.6	64
0.6-0.7	41
0.7-0.8	0
0.8-0.85	13
0.85-0.9	3
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9796	High Similarity	NPC480554
0.9184	High Similarity	NPC480555
0.9184	High Similarity	NPC150372
0.9143	High Similarity	NPC480556
0.8878	High Similarity	NPC470433
0.8878	High Similarity	NPC46190
0.8878	High Similarity	NPC171073
0.8384	Intermediate Similarity	NPC14704
0.8365	Intermediate Similarity	NPC269297
0.8365	Intermediate Similarity	NPC222202
0.8286	Intermediate Similarity	NPC475333
0.8286	Intermediate Similarity	NPC224098
0.8286	Intermediate Similarity	NPC208383
0.8235	Intermediate Similarity	NPC248746
0.8208	Intermediate Similarity	NPC194207
0.8208	Intermediate Similarity	NPC22779
0.8198	Intermediate Similarity	NPC224314
0.802	Intermediate Similarity	NPC113044
0.802	Intermediate Similarity	NPC283829
0.802	Intermediate Similarity	NPC161676
0.7838	Intermediate Similarity	NPC232054
0.781	Intermediate Similarity	NPC42171
0.781	Intermediate Similarity	NPC300557
0.7619	Intermediate Similarity	NPC602423
0.7547	Intermediate Similarity	NPC477809
0.7476	Intermediate Similarity	NPC470432
0.7476	Intermediate Similarity	NPC230507
0.7455	Intermediate Similarity	NPC13193
0.735	Intermediate Similarity	NPC477808
0.7308	Intermediate Similarity	NPC6295
0.7297	Intermediate Similarity	NPC32361
0.7273	Intermediate Similarity	NPC181845
0.7019	Intermediate Similarity	NPC19400
0.7	Intermediate Similarity	NPC6806
0.6991	Remote Similarity	NPC309278
0.6897	Remote Similarity	NPC477811
0.6875	Remote Similarity	NPC73243
0.6875	Remote Similarity	NPC244086
0.6875	Remote Similarity	NPC84956
0.6822	Remote Similarity	NPC94272
0.6822	Remote Similarity	NPC485595
0.6786	Remote Similarity	NPC475182
0.6754	Remote Similarity	NPC247037
0.6696	Remote Similarity	NPC124677
0.6609	Remote Similarity	NPC475550
0.6606	Remote Similarity	NPC141433
0.6606	Remote Similarity	NPC195297
0.6585	Remote Similarity	NPC210569
0.6581	Remote Similarity	NPC249265
0.6545	Remote Similarity	NPC305423
0.6525	Remote Similarity	NPC23808
0.6525	Remote Similarity	NPC87998
0.6476	Remote Similarity	NPC234352
0.6316	Remote Similarity	NPC122819
0.6299	Remote Similarity	NPC305771
0.6299	Remote Similarity	NPC94072
0.6299	Remote Similarity	NPC169816
0.6293	Remote Similarity	NPC184617
0.6283	Remote Similarity	NPC42482
0.6281	Remote Similarity	NPC308140
0.6262	Remote Similarity	NPC477451
0.6134	Remote Similarity	NPC475625
0.6106	Remote Similarity	NPC160426
0.6091	Remote Similarity	NPC306131
0.6091	Remote Similarity	NPC200802
0.6075	Remote Similarity	NPC297348
0.6075	Remote Similarity	NPC249204
0.6075	Remote Similarity	NPC48339
0.6075	Remote Similarity	NPC141769
0.6075	Remote Similarity	NPC477547
0.6063	Remote Similarity	NPC15918
0.6047	Remote Similarity	NPC263359
0.6016	Remote Similarity	NPC31896
0.6	Remote Similarity	NPC98696
0.6	Remote Similarity	NPC40440
0.5983	Remote Similarity	NPC471464
0.5982	Remote Similarity	NPC107962
0.5935	Remote Similarity	NPC132080
0.5917	Remote Similarity	NPC486386
0.5888	Remote Similarity	NPC165439
0.5887	Remote Similarity	NPC287885
0.5882	Remote Similarity	NPC102016
0.5882	Remote Similarity	NPC95051
0.5856	Remote Similarity	NPC206003
0.5856	Remote Similarity	NPC473610
0.582	Remote Similarity	NPC254255
0.5804	Remote Similarity	NPC211354
0.5802	Remote Similarity	NPC244431
0.5798	Remote Similarity	NPC128572
0.578	Remote Similarity	NPC325828
0.5741	Remote Similarity	NPC485594
0.5691	Remote Similarity	NPC232037
0.5659	Remote Similarity	NPC477807
0.5645	Remote Similarity	NPC218571
0.5645	Remote Similarity	NPC487615
0.5645	Remote Similarity	NPC470864
0.5625	Remote Similarity	NPC222731
0.5603	Remote Similarity	NPC70204
0.5583	Remote Similarity	NPC249553
0.5573	Remote Similarity	NPC79900
0.5546	Remote Similarity	NPC475643
0.5546	Remote Similarity	NPC265275
0.5537	Remote Similarity	NPC150057
0.5537	Remote Similarity	NPC147753
0.5508	Remote Similarity	NPC475351
0.5476	Remote Similarity	NPC476112
0.5476	Remote Similarity	NPC307534
0.5446	Remote Similarity	NPC294686
0.5446	Remote Similarity	NPC131693
0.5446	Remote Similarity	NPC475436
0.5426	Remote Similarity	NPC470866
0.5366	Remote Similarity	NPC97700
0.5366	Remote Similarity	NPC30856
0.5354	Remote Similarity	NPC83137
0.5352	Remote Similarity	NPC481189
0.5333	Remote Similarity	NPC486388
0.5328	Remote Similarity	NPC182900
0.5299	Remote Similarity	NPC295980
0.5288	Remote Similarity	NPC100451
0.5263	Remote Similarity	NPC220836
0.5259	Remote Similarity	NPC107188
0.5254	Remote Similarity	NPC125324
0.5254	Remote Similarity	NPC15249
0.5254	Remote Similarity	NPC306991
0.5254	Remote Similarity	NPC25455
0.5246	Remote Similarity	NPC469348
0.5246	Remote Similarity	NPC92890
0.5234	Remote Similarity	NPC470862
0.5141	Remote Similarity	NPC329807
0.512	Remote Similarity	NPC294129
0.5103	Remote Similarity	NPC329727
0.5096	Remote Similarity	NPC235126
0.5096	Remote Similarity	NPC242419
0.5086	Remote Similarity	NPC250393
0.5074	Remote Similarity	NPC32707
0.5071	Remote Similarity	NPC481190
0.5041	Remote Similarity	NPC470748
0.5038	Remote Similarity	NPC94086
0.5038	Remote Similarity	NPC473817

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC480553 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7835
0.1-0.2	1251
0.2-0.3	56
0.3-0.4	4
0.4-0.5	0
0.5-0.6	3
0.6-0.7	1
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
0.6316	Remote Similarity	NPD8449	Approved
0.578	Remote Similarity	NPD8171	Phase 2
0.5537	Remote Similarity	NPD8450	Suspended
0.5254	Remote Similarity	NPD8170	Phase 2

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