NPASS Compound

Natural Product: NPC485319

Natural Product ID	NPC485319
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	AQAYAGFMEBWASB-GHRWRXLVSA-M
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44575396
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 166173 0 0 0 0 0 0 0 0999 V2000 -14.9558 -1.1147 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8757 -1.0927 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6461 -1.3854 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3696 -1.7162 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1520 -2.0213 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9670 -2.0751 0.1563 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0208 -2.8438 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1493 -0.8119 0.0042 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1398 0.0364 1.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8005 -0.2947 1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9616 -0.3029 0.6537 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9390 1.1043 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5873 -0.8010 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9578 -1.0579 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -1.5594 1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 -0.5721 0.7624 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5017 -0.2540 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 -0.1177 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 -1.2431 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 1.1519 0.3382 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4915 1.5995 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 0.4989 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 -0.7280 -0.6479 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7587 -1.8935 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9128 -1.0537 -0.5459 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7808 -0.7282 -1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1947 -1.2336 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7180 -1.2829 -0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7453 -2.6370 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9660 -3.6267 0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9903 -2.8054 0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 1.4159 -0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 2.3798 0.4257 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9209 2.0133 1.0253 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3182 3.0408 2.0945 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3435 4.3912 1.4141 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0785 4.6125 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 3.6286 -0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 5.3593 2.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 6.4274 2.1801 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 7.4845 3.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 5.6234 2.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 7.1570 0.6750 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4641 2.7145 2.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 0.7306 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 0.0632 0.9066 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0155 -0.6018 1.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5524 -1.9281 1.3429 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0515 -1.7154 -0.0776 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9545 -1.0080 -0.8453 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5672 -1.7254 -2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -0.9158 -0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 -1.0707 -0.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 -1.7632 -0.7401 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9381 -0.9732 -1.8229 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4141 -1.2786 -1.8215 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6637 -2.7687 -1.6031 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9968 -3.1990 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 -2.1224 0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2484 -3.5409 -2.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1435 -0.5708 -0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1258 0.2527 -1.3982 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9104 1.6417 -0.8688 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2030 2.3619 -0.6973 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2865 1.9041 -1.6544 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3614 0.4082 -1.6957 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7228 -0.0387 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8511 -1.4380 -1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3889 -0.1833 -0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9366 2.3909 -2.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6587 2.2495 0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7404 3.5249 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1207 2.3771 -1.7835 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3627 -1.2803 -3.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -2.9260 1.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 0.1486 2.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2104 -0.1356 2.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1117 0.8759 2.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9314 2.0063 1.8369 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2552 0.7408 3.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5319 -0.1104 -1.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2331 -0.7435 -2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0 -14.7146 -0.4354 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9447 -0.8513 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1073 -2.1228 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8968 -1.3562 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2028 -1.7152 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1098 -2.2544 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9070 -3.4735 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1574 -3.5818 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7918 -2.2248 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1840 1.0842 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8877 -1.2813 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4779 0.5087 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8751 1.4751 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3047 1.8489 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5668 1.2920 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 -0.9116 2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -1.4624 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 -2.6016 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4304 0.4252 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 -1.0761 2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 0.5906 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 0.3852 2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -0.9793 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -2.2498 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 -1.3665 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 1.8822 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 2.1479 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 2.3702 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 0.2573 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 0.8858 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 -2.8426 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -1.6131 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 -2.0022 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9176 -2.2078 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 0.3040 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3362 -1.2887 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2555 -2.2736 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9026 -0.6438 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 2.6834 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 2.1817 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 3.0489 2.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 4.5246 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 5.5847 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 4.7295 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 2.7838 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 0.8271 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 -0.8884 2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 -2.2456 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 -2.7071 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 0.0188 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -1.5700 -2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -2.7822 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 -1.2447 -2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8172 -2.6896 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7346 0.1042 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8010 -1.0422 -2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7510 -2.9031 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 -3.9941 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7117 -3.6069 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 -4.2703 -2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1883 0.2942 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3348 1.5879 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0232 3.4409 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2576 2.3288 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2292 0.0509 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9126 0.2349 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4801 0.4472 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0280 -1.8290 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2032 3.3296 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0919 3.4572 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7741 4.0321 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5029 4.1408 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4058 2.8704 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0216 -1.0862 -3.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 -3.6921 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 0.3841 3.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4000 -0.3061 3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2015 1.1267 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1141 1.3118 4.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2153 0.5853 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0871 -1.3312 -2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5913 0.3255 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3449 -0.7661 -3.2116 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 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 25 26 1 0 26 27 1 0 28 27 1 6 28 29 1 0 29 30 2 0 29 31 1 0 20 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 36 39 1 0 39 40 1 0 40 41 2 0 40 42 2 0 40 43 1 0 35 44 1 0 34 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 49 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 57 60 1 0 56 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 66 69 1 0 65 70 1 0 64 71 1 0 71 72 1 0 63 73 1 0 55 74 1 0 48 75 1 0 47 76 1 0 9 77 1 0 77 78 1 0 78 79 2 0 78 80 1 0 8 81 1 6 2 82 1 0 31 6 1 0 38 33 1 0 52 46 1 0 59 54 1 0 69 62 1 0 28 8 1 0 28 11 1 0 25 13 1 0 23 16 1 0 1 84 1 0 1 85 1 0 1 86 1 0 3 87 1 0 4 88 1 0 5 89 1 0 7 90 1 0 7 91 1 0 7 92 1 0 9 93 1 6 10 94 1 0 10 95 1 0 12 96 1 0 12 97 1 0 12 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 1 18103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 19108 1 0 20109 1 1 21110 1 0 21111 1 0 22112 1 0 22113 1 0 24114 1 0 24115 1 0 24116 1 0 25117 1 6 26118 1 0 26119 1 0 27120 1 0 27121 1 0 33122 1 1 34123 1 6 35124 1 1 36125 1 6 37126 1 0 37127 1 0 44128 1 0 46129 1 6 47130 1 1 48131 1 1 49132 1 6 50133 1 6 51134 1 0 51135 1 0 51136 1 0 54137 1 6 55138 1 1 56139 1 6 57140 1 1 58141 1 0 58142 1 0 60143 1 0 62144 1 6 63145 1 1 64146 1 6 65147 1 1 66148 1 6 67149 1 0 67150 1 0 68151 1 0 70152 1 0 72153 1 0 72154 1 0 72155 1 0 73156 1 0 74157 1 0 75158 1 0 76159 1 0 80160 1 0 80161 1 0 80162 1 0 81163 1 0 82164 1 0 82165 1 0 82166 1 0 M CHG 2 43 -1 83 1 M END

Standard InCHIKey	AQAYAGFMEBWASB-GHRWRXLVSA-M
Standard InCHI	InChI=1S/C55H84O26S.Na/c1-24(2)12-11-17-53(9)55(66)34(74-26(4)57)20-52(8)28-13-14-32-50(5,6)33(16-18-51(32,7)27(28)15-19-54(52,55)49(65)80-53)76-48-44(36(60)31(23-72-48)81-82(67,68)69)79-46-38(62)37(61)41(25(3)73-46)77-45-39(63)42(29(58)22-71-45)78-47-40(64)43(70-10)35(59)30(21-56)75-47;/h11-13,17,25,27,29-48,56,58-64,66H,14-16,18-23H2,1-10H3,(H,67,68,69);/q;+1/p-1/b17-11-;/t25-,27-,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41-,42+,43+,44-,45+,46+,47+,48+,51-,52+,53+,54-,55+;/m1./s1
SMILES	CC(=C/C=C[C@@]1(C)[C@]2([C@H](C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@]23C(=O)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)OS(=O)(=O)[O-])O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)OC)O)O)O)O)OC(=O)C)O)C.[Na+]

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1191.49	Volume:	1115.382 ? Van der Waals volume.
Dense:	1.068	LogP:	0.974 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.832 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.337 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	16.0	Rigid Bonds:	54.0
TPSA:	384.17 ? Topological Polar Surface Area.	H-Bond Acceptor:	26.0
H-Bond Donor:	9.0	Rings:	9.0
Heavy Atoms:	27.0

MedChem Properties

QED Drug-Likeness Score:	0.032	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.832	Fsp³:	0.855
MCE-18:	274.235 ? 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:	0.996	Fluc inhibitor:	0.064 ? 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:	0.022 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.346	Promiscuous compounds:	0.243

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.043	MDCK Permeability:	-5.359
Pgp-inhibitor:	0.017	Pgp-substrate:	0.001
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):	0.241
20% Bioavailability (F20%):	0.001	30% Bioavailability (F30%):	0.941
50% Bioavailability (F50%):	0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.286
Plasma Protein Binding (PPB):	70.224%	Volume Distribution (VD):	-0.669
Fu:	26.917% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.001
BSEP inhibitor:	0.565

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.22	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.009	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.037
HLM stability:	0.478 ? 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):

0.147

Half-life (T1/2):

3.292

ADMET: Toxicity

hERG Blockers:	0.002	hERG Blockers (10um):	0.005
Human Hepatotoxicity (H-HT):	0.912	Drug-induced Liver Injury (DILI):	0.996
AMES Toxicity:	0.965	Rat Oral Acute Toxicity:	0.02
Maximum Recommended Daily Dose:	0.036	Skin Sensitization:	1.0
Carcinogencity:	0.022	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.678	Drug-induced Nephrotoxicity:	0.892
Genotoxicity:	0.999	RPMI-8226 Immunitoxicity:	0.194
A549 Cytotoxicity:	0.11	Hek293 Cytotoxicity:	0.117
BCF:	0.446 ? 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:	3.207 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.837 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.739 ? 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
NPO40689	Mensamaria intercedens lampert	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[12932123]
NPO40689	Mensamaria intercedens lampert	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[15844944]

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	10

Activity Type	# Activity
Cell line	8
Non-molecular	2

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
NPT81	Cell line	A549	Homo sapiens	ED50	=	1.4	ug ml-1	PMID[15844944]
NPT83	Cell line	MCF7	Homo sapiens	ED50	=	1.8	ug ml-1	PMID[15844944]
NPT309	Cell line	1A9	Homo sapiens	ED50	=	0.96	ug ml-1	PMID[15844944]
NPT308	Cell line	CAKI-1	Homo sapiens	ED50	=	1.0	ug ml-1	PMID[15844944]
NPT306	Cell line	PC-3	Homo sapiens	ED50	=	2.2	ug ml-1	PMID[15844944]
NPT91	Cell line	KB	Homo sapiens	ED50	=	3.0	ug ml-1	PMID[15844944]
NPT147	Cell line	SK-MEL-2	Homo sapiens	ED50	=	2.2	ug ml-1	PMID[15844944]
NPT180	Cell line	HCT-8	Homo sapiens	ED50	=	1.9	ug ml-1	PMID[15844944]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	3.2	ug ml-1	PMID[15844944]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	3.7	ug ml-1	PMID[15844944]

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 NPC485319 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	21939
0.1-0.2	25238
0.2-0.3	2131
0.3-0.4	500
0.4-0.5	26
0.5-0.6	13
0.6-0.7	6
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9333	High Similarity	NPC485315
0.8852	High Similarity	NPC485316
0.8062	Intermediate Similarity	NPC485317
0.7939	Intermediate Similarity	NPC485275
0.7313	Intermediate Similarity	NPC610857
0.6912	Remote Similarity	NPC485318
0.6667	Remote Similarity	NPC485273
0.6224	Remote Similarity	NPC482870
0.619	Remote Similarity	NPC481606
0.6127	Remote Similarity	NPC485686
0.6014	Remote Similarity	NPC485687
0.5629	Remote Similarity	NPC485274
0.5563	Remote Similarity	NPC481603
0.5532	Remote Similarity	NPC484546
0.5455	Remote Similarity	NPC484545
0.5448	Remote Similarity	NPC606029
0.5385	Remote Similarity	NPC477233
0.5385	Remote Similarity	NPC477236
0.5342	Remote Similarity	NPC477232
0.5316	Remote Similarity	NPC481604
0.5315	Remote Similarity	NPC477235
0.5256	Remote Similarity	NPC478069
0.5241	Remote Similarity	NPC477234
0.5033	Remote Similarity	NPC482867

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC485319 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7360
0.1-0.2	1758
0.2-0.3	32
0.3-0.4	0
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