NPASS Compound

Natural Product: NPC290012

Natural Product ID	NPC290012
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Murucoidin Ix
IUPAC Name	n.a.
Synonyms	Murucoidin IX
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL508465
PubChem CID	24898916
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates [CHEMONTID:0000198] Oligosaccharides

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 173178 0 0 0 0 0 0 0 0999 V2000 -9.3007 1.1470 5.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9455 1.2299 4.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1427 1.8235 3.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8256 1.9086 2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6411 2.4837 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1405 2.1649 -0.0075 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5960 2.2025 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4925 1.0716 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9793 -0.2740 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9947 -0.9149 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9544 -1.7857 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0378 -2.3179 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 -2.7503 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 -3.2135 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 -3.1206 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -1.6529 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -0.9163 1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 -1.0003 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 0.3817 -0.8651 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8344 1.1080 -0.0973 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0742 2.3835 -0.8868 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6661 2.1594 -2.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9322 1.5868 -2.1408 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0566 2.5409 -2.0808 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5063 3.0683 -0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1441 2.1690 -2.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8014 1.9502 -4.2089 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0955 1.7644 -4.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1037 0.6026 -4.2045 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9067 0.6840 -3.3524 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4148 -0.6120 -3.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0021 -0.4188 -3.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 3.1113 -1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 2.5606 -1.1032 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3087 3.4896 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 1.1360 -0.6498 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6263 0.6483 -1.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 0.2124 -0.3735 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4128 1.3629 -0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 1.1292 0.9653 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2942 1.0260 2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 -0.1194 0.7953 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8237 -0.6532 -0.5766 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3735 -0.9339 -0.8221 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9290 -2.1308 -0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 -3.1432 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -2.9884 -2.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 -4.4096 -0.4223 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0611 -5.2809 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -5.6949 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 -5.2347 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -1.6984 -0.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5904 -1.4430 -1.9111 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1400 -1.9474 -3.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -3.3362 -3.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2719 -3.9970 -4.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3454 -3.9779 -2.8561 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2563 -3.2981 -1.9052 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9749 -1.8459 -1.6097 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8770 -1.0759 -2.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5623 -3.4137 -2.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1298 -5.2885 -2.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 0.3291 1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 -0.0778 2.2627 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7344 1.1415 3.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 2.0821 2.3199 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0514 3.5001 2.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9035 1.8250 2.4684 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1724 0.4744 1.8361 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1826 -0.5423 2.3799 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4360 -0.7993 3.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4516 0.0248 2.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5790 2.8678 1.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3872 3.7645 2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4689 3.5705 3.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1038 4.8718 1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0648 4.4386 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8485 5.6646 2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 1.5777 1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2144 0.8902 6.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9275 0.3644 4.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 2.1059 5.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2944 1.9011 5.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5219 0.2190 4.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7904 1.0414 2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7168 2.7417 3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3140 0.9045 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1895 2.5594 3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8195 3.6498 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4513 2.6092 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8561 1.1236 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0555 3.0979 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8067 2.5620 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4133 1.2440 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9546 1.0589 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8460 -0.9406 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4764 -0.0453 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6422 -1.7070 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6125 -0.3273 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3067 -1.1379 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3466 -2.6087 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6148 -3.1334 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8647 -1.4568 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.8867 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8737 -3.5312 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -4.2147 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 -2.4834 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 -3.7604 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -3.4353 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 0.5002 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 0.5938 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7240 3.0332 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 0.8999 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6780 3.4559 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 2.7060 -4.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8579 1.5410 -6.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7148 2.6749 -4.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6833 0.9342 -4.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8507 0.4104 -5.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 1.0653 -4.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 -0.6400 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6749 -1.0113 -3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4009 2.5445 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 3.6320 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 4.5015 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 3.1985 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 1.1403 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 0.1872 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 1.9890 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 1.4080 3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 1.6443 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -0.0261 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 -0.7541 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 0.1886 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 -1.0411 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 -4.1469 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 -4.8088 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 -6.2011 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 -6.7893 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 -5.3751 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 -5.2313 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 -4.5313 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 -6.0241 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 -5.5946 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5623 -0.3580 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -3.4480 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -5.0882 -3.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -3.6042 -4.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -3.8702 -5.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8455 -4.0248 -3.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3139 -3.8994 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2559 -1.7089 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3514 -0.5408 -3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1835 -3.8194 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 -5.8761 -3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0767 -0.7217 2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2032 1.9907 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 3.4409 3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 3.9247 3.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 4.1320 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0924 1.7886 3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9651 0.5975 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 -1.4955 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 -1.6341 3.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6815 -0.7519 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3952 5.6205 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5328 4.1231 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7004 3.6100 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7048 5.3298 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2194 5.6854 3.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7458 5.0614 3.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0939 6.6906 2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 2.4369 1.0805 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 7 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 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 29 32 1 0 21 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 48 51 1 0 43 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 58 61 1 0 57 62 1 0 42 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 69 72 1 0 68 73 1 0 73 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 76 78 1 0 20 79 1 0 25 6 1 0 44 38 1 0 59 53 1 0 70 64 1 0 36 19 1 0 30 23 1 0 1 80 1 0 1 81 1 0 1 82 1 0 2 83 1 0 2 84 1 0 3 85 1 0 3 86 1 0 4 87 1 0 4 88 1 0 5 89 1 0 5 90 1 0 6 91 1 6 7 92 1 0 7 93 1 0 8 94 1 0 8 95 1 0 9 96 1 0 9 97 1 0 10 98 1 0 10 99 1 0 11100 1 0 11101 1 0 12102 1 0 12103 1 0 13104 1 0 13105 1 0 14106 1 0 14107 1 0 15108 1 0 15109 1 0 19110 1 6 20111 1 1 21112 1 1 23113 1 1 24114 1 6 27115 1 6 28116 1 0 28117 1 0 28118 1 0 29119 1 6 30120 1 6 31121 1 0 32122 1 0 34123 1 6 35124 1 0 35125 1 0 35126 1 0 36127 1 1 38128 1 1 40129 1 1 41130 1 0 41131 1 0 41132 1 0 42133 1 1 43134 1 6 44135 1 6 48136 1 1 49137 1 0 49138 1 0 50139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 51144 1 0 53145 1 6 55146 1 1 56147 1 0 56148 1 0 56149 1 0 57150 1 6 58151 1 1 59152 1 1 60153 1 0 61154 1 0 62155 1 0 64156 1 1 66157 1 6 67158 1 0 67159 1 0 67160 1 0 68161 1 1 69162 1 6 70163 1 6 71164 1 0 72165 1 0 76166 1 0 77167 1 0 77168 1 0 77169 1 0 78170 1 0 78171 1 0 78172 1 0 79173 1 0 M END

Standard InCHIKey	OABUSCWFFVADDF-YWDYIOCLSA-N
Standard InCHI	InChI=1S/C55H94O24/c1-11-13-19-22-32-23-20-17-15-14-16-18-21-24-33(56)73-45-41(64)53(78-46-37(60)35(58)28(7)68-54(46)72-32)70-30(9)43(45)77-55-48(75-50(66)26(5)12-2)47(79-51-39(62)36(59)34(57)27(6)67-51)44(31(10)71-55)76-52-40(63)38(61)42(29(8)69-52)74-49(65)25(3)4/h25-32,34-48,51-55,57-64H,11-24H2,1-10H3/t26-,27-,28+,29-,30-,31-,32-,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,51-,52-,53-,54-,55-/m0/s1
SMILES	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@@H]([C@@H]3O)O)O[C@@H](C)[C@@H]2O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C(C)C)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1138.61	Volume:	1111.553 ? Van der Waals volume.
Dense:	1.024	LogP:	2.989 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.178 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.702 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	49.0
TPSA:	333.04 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	8.0	Rings:	6.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.066	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.868	Fsp³:	0.945
MCE-18:	130.056 ? 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:	0.986	Fluc inhibitor:	0.333 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.012 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.541	Promiscuous compounds:	0.032

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.011	MDCK Permeability:	-5.095
Pgp-inhibitor:	0.0	Pgp-substrate:	0.99
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):	0.0
20% Bioavailability (F20%):	0.002	30% Bioavailability (F30%):	0.114
50% Bioavailability (F50%):	0.965

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.996
Plasma Protein Binding (PPB):	78.394%	Volume Distribution (VD):	-0.22
Fu:	13.903% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.973
OATP1B3 inhibitor:	0.993	BCRP inhibitor:	0.0
BSEP inhibitor:	0.481

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.069
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.995 ? 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):

0.467

Half-life (T1/2):

3.127

ADMET: Toxicity

hERG Blockers:	0.009	hERG Blockers (10um):	0.163
Human Hepatotoxicity (H-HT):	0.3	Drug-induced Liver Injury (DILI):	0.972
AMES Toxicity:	0.646	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.001	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.646	Drug-induced Nephrotoxicity:	0.93
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.641
A549 Cytotoxicity:	0.961	Hek293 Cytotoxicity:	0.208
BCF:	0.719 ? 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:	3.399 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.156 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.205 ? 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
NPO2520	Ipomoea murucoides	Species	Convolvulaceae	Eukaryota	Roots	Ixpantepec, in the state of Oaxaca, Mexico	1996-DEC	PMID[16124750]
NPO2520	Ipomoea murucoides	Species	Convolvulaceae	Eukaryota	flowers	n.a.	n.a.	PMID[16643033]
NPO2520	Ipomoea murucoides	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18500841]
NPO2520	Ipomoea murucoides	Species	Convolvulaceae	Eukaryota	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
MIC	4
ED50	3

Activity Type	# Activity
Cell line	3
Organism	4

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
NPT91	Cell line	KB	Homo sapiens	ED50	>	20.0	ug ml-1	PMID[19506060]
NPT165	Cell line	HeLa	Homo sapiens	ED50	=	12.4	ug ml-1	PMID[21802177]
NPT1171	Cell line	HEp-2	Homo sapiens	ED50	=	10.2	ug ml-1	PMID[20230038]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	512.0	ug.mL-1	PMID[17665951]

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 NPC290012 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	23815
0.1-0.2	23203
0.2-0.3	2609
0.3-0.4	101
0.4-0.5	17
0.5-0.6	32
0.6-0.7	29
0.7-0.8	0
0.8-0.85	4
0.85-0.9	9
0.9-0.95	4
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.974	High Similarity	NPC143421
0.961	High Similarity	NPC477319
0.9487	High Similarity	NPC307400
0.9487	High Similarity	NPC27289
0.9231	High Similarity	NPC267592
0.9024	High Similarity	NPC123204
0.8902	High Similarity	NPC126685
0.8675	High Similarity	NPC183888
0.8675	High Similarity	NPC259294
0.859	High Similarity	NPC113745
0.859	High Similarity	NPC477320
0.859	High Similarity	NPC477323
0.859	High Similarity	NPC477325
0.859	High Similarity	NPC609436
0.8537	High Similarity	NPC472204
0.8333	Intermediate Similarity	NPC115013
0.8095	Intermediate Similarity	NPC119583
0.8077	Intermediate Similarity	NPC146380
0.8	Intermediate Similarity	NPC483170
0.7831	Intermediate Similarity	NPC477326
0.7738	Intermediate Similarity	NPC478733
0.764	Intermediate Similarity	NPC44782
0.759	Intermediate Similarity	NPC604005
0.759	Intermediate Similarity	NPC605014
0.75	Intermediate Similarity	NPC478734
0.75	Intermediate Similarity	NPC89843
0.7416	Intermediate Similarity	NPC184915
0.7416	Intermediate Similarity	NPC224953
0.7368	Intermediate Similarity	NPC63404
0.7303	Intermediate Similarity	NPC477317
0.7303	Intermediate Similarity	NPC477318
0.7273	Intermediate Similarity	NPC294748
0.7262	Intermediate Similarity	NPC22742
0.7262	Intermediate Similarity	NPC477346
0.7245	Intermediate Similarity	NPC10121
0.7245	Intermediate Similarity	NPC198918
0.7229	Intermediate Similarity	NPC281563
0.7209	Intermediate Similarity	NPC477344
0.7188	Intermediate Similarity	NPC35338
0.7188	Intermediate Similarity	NPC204214
0.7188	Intermediate Similarity	NPC92283
0.7159	Intermediate Similarity	NPC297768
0.7159	Intermediate Similarity	NPC472205
0.7111	Intermediate Similarity	NPC169345
0.7083	Intermediate Similarity	NPC124878
0.7083	Intermediate Similarity	NPC231888
0.7045	Intermediate Similarity	NPC146992
0.7045	Intermediate Similarity	NPC85759
0.7	Intermediate Similarity	NPC476087
0.7	Intermediate Similarity	NPC475667
0.6923	Remote Similarity	NPC478732
0.6848	Remote Similarity	NPC475270
0.6848	Remote Similarity	NPC475327
0.6829	Remote Similarity	NPC606819
0.6818	Remote Similarity	NPC600446
0.6818	Remote Similarity	NPC605013
0.6813	Remote Similarity	NPC238264
0.6813	Remote Similarity	NPC477345
0.6778	Remote Similarity	NPC173328
0.6739	Remote Similarity	NPC238056
0.6703	Remote Similarity	NPC478730
0.6629	Remote Similarity	NPC158302
0.6596	Remote Similarity	NPC472200
0.6556	Remote Similarity	NPC109887
0.6522	Remote Similarity	NPC186992
0.6458	Remote Similarity	NPC475164
0.6429	Remote Similarity	NPC475241
0.6408	Remote Similarity	NPC10883
0.6279	Remote Similarity	NPC477350
0.625	Remote Similarity	NPC475525
0.625	Remote Similarity	NPC475540
0.6224	Remote Similarity	NPC473605
0.6224	Remote Similarity	NPC475375
0.6204	Remote Similarity	NPC472352
0.6154	Remote Similarity	NPC477331
0.614	Remote Similarity	NPC147032
0.6042	Remote Similarity	NPC478731
0.602	Remote Similarity	NPC476066
0.602	Remote Similarity	NPC269318
0.5934	Remote Similarity	NPC477349
0.5794	Remote Similarity	NPC290276
0.5794	Remote Similarity	NPC611287
0.578	Remote Similarity	NPC600721
0.578	Remote Similarity	NPC605872
0.5758	Remote Similarity	NPC163409
0.5676	Remote Similarity	NPC600940
0.5664	Remote Similarity	NPC471024
0.5596	Remote Similarity	NPC600672
0.5579	Remote Similarity	NPC479059
0.5543	Remote Similarity	NPC477329
0.5514	Remote Similarity	NPC77651
0.5506	Remote Similarity	NPC478729
0.5474	Remote Similarity	NPC477332
0.5464	Remote Similarity	NPC479061
0.5464	Remote Similarity	NPC60849
0.5455	Remote Similarity	NPC478726
0.5455	Remote Similarity	NPC610996
0.5435	Remote Similarity	NPC477330
0.5408	Remote Similarity	NPC479058
0.5408	Remote Similarity	NPC479060
0.537	Remote Similarity	NPC28069
0.5269	Remote Similarity	NPC477328
0.5268	Remote Similarity	NPC471025
0.5263	Remote Similarity	NPC610997
0.5248	Remote Similarity	NPC162925
0.5192	Remote Similarity	NPC478728
0.5152	Remote Similarity	NPC478722
0.5143	Remote Similarity	NPC478727
0.51	Remote Similarity	NPC44682
0.51	Remote Similarity	NPC478724
0.5096	Remote Similarity	NPC477347

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC290012 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7533
0.1-0.2	1567
0.2-0.3	50
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