NPASS Compound

Natural Product: NPC304964

Natural Product ID	NPC304964
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	SXLYHZXGNXAASM-VBSKCKADSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	163951
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 165173 0 0 0 0 0 0 0 0999 V2000 13.2874 2.6761 2.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2664 2.7844 1.7916 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8461 3.7490 0.7853 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9128 3.7223 -0.4155 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7239 2.2845 -0.8572 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1666 1.4295 0.2450 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0567 1.5177 1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8945 1.8582 0.5748 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9273 0.9193 0.4550 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7489 1.2052 -0.4106 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1053 2.0061 -1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6012 3.2916 -1.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 4.2678 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7462 4.0108 -0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4454 5.6121 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2416 -0.0378 -0.7826 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6136 -0.7042 0.2852 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5299 -0.8149 1.4514 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3343 0.4247 1.7704 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3114 0.0731 2.6882 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8088 -1.0645 2.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3775 -1.9953 -0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0804 -2.2796 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 -2.3173 0.6842 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6076 -3.3097 1.7195 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2192 -4.7217 1.4908 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0440 -4.8489 0.5974 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1662 -3.6015 0.7948 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8355 -2.5350 0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -3.7595 0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -3.8861 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -3.8666 1.8678 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 -4.0457 -0.2831 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1463 -5.2543 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -5.3622 -2.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 -4.0768 -3.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 -4.1706 -4.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -4.0065 -3.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -2.8482 -2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -2.7790 -1.0106 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7010 -1.8680 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 -0.5853 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 0.4428 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -0.0831 0.1263 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7857 0.9726 0.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5875 1.7625 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7443 1.9399 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8636 2.9223 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2323 2.3101 -0.6605 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3229 1.1608 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8059 1.5856 1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4528 0.2620 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1263 0.2955 0.3030 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2162 -0.7752 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2622 -1.8594 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 -1.3548 0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4212 -1.2670 2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 -2.3857 0.2222 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7752 -3.2267 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 -3.3877 1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 -4.4763 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0794 3.3211 -0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0236 3.7139 -1.1437 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3941 3.4372 -0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8063 4.5792 0.3440 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.0600 5.7782 -0.5370 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1444 5.6673 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9421 5.0766 -1.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8217 6.9838 0.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7908 4.8620 1.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3552 3.2662 -1.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -6.0018 0.8594 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -5.5359 1.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 -2.8714 3.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9539 1.7640 -1.3162 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5272 4.4099 -1.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8198 5.0229 1.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0482 1.9362 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7967 2.4125 3.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7625 3.6736 3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3153 3.2107 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8448 3.4469 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9470 4.1716 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0672 2.2692 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2073 0.3776 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4364 -0.0095 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 1.7111 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8847 1.4707 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 2.1318 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0096 5.6394 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1809 5.9582 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6321 6.3452 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 -0.1444 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2106 -1.6830 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6100 1.1642 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0556 -0.3802 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3233 -1.6645 3.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 -3.2559 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -1.5233 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 -1.3182 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 -3.2830 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -5.1345 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 -4.8997 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 -3.5731 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 -6.1572 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 -5.2280 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -6.1796 -2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -5.5754 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 -3.1968 -5.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -4.9665 -5.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -4.5248 -4.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -3.6030 -4.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 -5.0273 -3.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 -3.3902 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 -1.9907 -3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -2.7372 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 -2.2368 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -0.2033 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 1.4411 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 0.5989 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8654 -0.3327 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5372 1.7027 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2640 1.4982 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7569 2.8708 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 2.5222 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7866 1.3785 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8217 3.4460 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7618 3.7534 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5793 2.0644 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9146 1.6497 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5652 0.8269 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4460 2.5998 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0419 -0.1923 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0154 -0.5601 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1031 0.8246 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1113 -0.2521 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9870 -0.4487 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2306 -1.2186 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5835 -1.9980 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3967 -2.7541 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9716 -0.4787 2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 -1.0326 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7336 -2.2169 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5493 -3.7057 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2655 -2.7188 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2384 -4.0853 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 -2.9040 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -3.8977 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 -5.2636 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -5.0619 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9285 3.1267 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4445 2.5186 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7112 4.2757 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1393 5.7560 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6502 5.2211 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8897 6.7132 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9055 7.2680 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6414 5.8333 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2187 3.6207 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 -6.1097 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3527 -5.4806 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 -1.9513 2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0758 0.8278 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7980 5.3263 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1063 5.5615 0.9168 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 2 0 13 15 1 0 10 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 17 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 2 0 33 31 1 1 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 1 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 50 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 1 56 58 1 0 58 59 1 6 58 60 1 0 60 61 1 0 49 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 27 72 1 0 26 73 1 0 25 74 1 0 5 75 1 0 4 76 1 0 3 77 1 0 7 2 1 0 19 9 1 0 29 24 1 0 61 33 1 0 68 63 1 0 40 33 1 0 58 41 1 0 56 44 1 0 53 45 1 0 1 78 1 0 1 79 1 0 1 80 1 0 2 81 1 1 3 82 1 6 4 83 1 1 5 84 1 6 6 85 1 6 9 86 1 6 10 87 1 1 11 88 1 0 11 89 1 0 15 90 1 0 15 91 1 0 15 92 1 0 17 93 1 1 18 94 1 6 19 95 1 1 20 96 1 0 21 97 1 0 23 98 1 0 23 99 1 0 24100 1 1 25101 1 1 26102 1 1 27103 1 6 28104 1 1 34105 1 0 34106 1 0 35107 1 0 35108 1 0 37109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 6 42118 1 0 43119 1 0 43120 1 0 44121 1 6 46122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 6 51130 1 0 51131 1 0 51132 1 0 52133 1 0 52134 1 0 52135 1 0 53136 1 6 54137 1 0 54138 1 0 55139 1 0 55140 1 0 57141 1 0 57142 1 0 57143 1 0 59144 1 0 59145 1 0 59146 1 0 60147 1 0 60148 1 0 61149 1 0 61150 1 0 63151 1 6 64152 1 1 65153 1 1 66154 1 6 67155 1 0 67156 1 0 69157 1 0 70158 1 0 71159 1 0 72160 1 0 73161 1 0 74162 1 0 75163 1 0 76164 1 0 77165 1 0 M END

Standard InCHIKey	SXLYHZXGNXAASM-VBSKCKADSA-N
Standard InCHI	InChI=1S/C55H88O22/c1-24-34(58)37(61)41(65)47(72-24)76-44-30(23-69-25(2)56)74-45(43(67)39(44)63)71-22-29-36(60)38(62)42(66)48(73-29)77-49(68)55-18-16-50(3,4)20-27(55)26-10-11-32-52(7)14-13-33(75-46-40(64)35(59)28(57)21-70-46)51(5,6)31(52)12-15-54(32,9)53(26,8)17-19-55/h10,24,27-48,57-67H,11-23H2,1-9H3/t24-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,52-,53+,54+,55-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1100.58	Volume:	1068.303 ? Van der Waals volume.
Dense:	1.03	LogP:	1.933 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.743 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.622 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	13.0	Rigid Bonds:	52.0
TPSA:	339.74 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	11.0	Rings:	9.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.075	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.775	Fsp³:	0.927
MCE-18:	195.585 ? 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:	0.927	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.009 ? 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:	0.181	Promiscuous compounds:	0.136

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.26	MDCK Permeability:	-5.114
Pgp-inhibitor:	0.0	Pgp-substrate:	0.609
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):	0.229
20% Bioavailability (F20%):	0.799	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	MRP1:	0.016
Plasma Protein Binding (PPB):	68.21%	Volume Distribution (VD):	-0.383
Fu:	17.426% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.001
BSEP inhibitor:	0.001

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:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.959
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.991
HLM stability:	0.601 ? 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):

-0.307

Half-life (T1/2):

3.178

ADMET: Toxicity

hERG Blockers:	0.003	hERG Blockers (10um):	0.021
Human Hepatotoxicity (H-HT):	0.568	Drug-induced Liver Injury (DILI):	0.842
AMES Toxicity:	0.922	Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.023	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.998
Hematotoxicity:	0.457	Drug-induced Nephrotoxicity:	0.993
Genotoxicity:	0.095	RPMI-8226 Immunitoxicity:	0.257
A549 Cytotoxicity:	0.735	Hek293 Cytotoxicity:	0.167
BCF:	1.502 ? 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:	3.965 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.75 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.936 ? 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
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[17125224]
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	leaves	n.a.	n.a.	PMID[27400231]
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11872	Eleutherococcus senticosus	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 NPC304964 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	22680
0.1-0.2	22966
0.2-0.3	3020
0.3-0.4	679
0.4-0.5	309
0.5-0.6	116
0.6-0.7	61
0.7-0.8	0
0.8-0.85	0
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8627	High Similarity	NPC295823
0.8627	High Similarity	NPC174720
0.8627	High Similarity	NPC475467
0.7928	Intermediate Similarity	NPC488560
0.7925	Intermediate Similarity	NPC241909
0.7636	Intermediate Similarity	NPC60557
0.7636	Intermediate Similarity	NPC67857
0.7544	Intermediate Similarity	NPC481080
0.7434	Intermediate Similarity	NPC135904
0.7426	Intermediate Similarity	NPC48499
0.7373	Intermediate Similarity	NPC236638
0.7373	Intermediate Similarity	NPC294453
0.7368	Intermediate Similarity	NPC475160
0.7368	Intermediate Similarity	NPC473714
0.7339	Intermediate Similarity	NPC481079
0.7273	Intermediate Similarity	NPC250247
0.7143	Intermediate Similarity	NPC295371
0.7105	Intermediate Similarity	NPC192600
0.7049	Intermediate Similarity	NPC224381
0.7034	Intermediate Similarity	NPC476068
0.7018	Intermediate Similarity	NPC76972
0.7018	Intermediate Similarity	NPC469782
0.7018	Intermediate Similarity	NPC204414
0.6972	Remote Similarity	NPC63159
0.6944	Remote Similarity	NPC104071
0.6942	Remote Similarity	NPC305981
0.6942	Remote Similarity	NPC481081
0.693	Remote Similarity	NPC114287
0.6885	Remote Similarity	NPC261506
0.6885	Remote Similarity	NPC4328
0.6881	Remote Similarity	NPC102439
0.686	Remote Similarity	NPC43550
0.6838	Remote Similarity	NPC123199
0.6803	Remote Similarity	NPC202828
0.6803	Remote Similarity	NPC119592
0.6777	Remote Similarity	NPC41061
0.6777	Remote Similarity	NPC227551
0.6777	Remote Similarity	NPC258617
0.6697	Remote Similarity	NPC112352
0.6695	Remote Similarity	NPC155410
0.6667	Remote Similarity	NPC148417
0.6667	Remote Similarity	NPC79643
0.661	Remote Similarity	NPC165204
0.6606	Remote Similarity	NPC76497
0.6606	Remote Similarity	NPC469946
0.6518	Remote Similarity	NPC235438
0.65	Remote Similarity	NPC100639
0.6481	Remote Similarity	NPC235405
0.6475	Remote Similarity	NPC57484
0.6434	Remote Similarity	NPC480422
0.6429	Remote Similarity	NPC70809
0.6429	Remote Similarity	NPC46665
0.6422	Remote Similarity	NPC249848
0.6422	Remote Similarity	NPC107966
0.6415	Remote Similarity	NPC90856
0.6349	Remote Similarity	NPC309223
0.6349	Remote Similarity	NPC298034
0.6349	Remote Similarity	NPC71065
0.6325	Remote Similarity	NPC31838
0.6325	Remote Similarity	NPC481078
0.6325	Remote Similarity	NPC187290
0.632	Remote Similarity	NPC65105
0.6316	Remote Similarity	NPC297263
0.629	Remote Similarity	NPC110633
0.627	Remote Similarity	NPC136768
0.6216	Remote Similarity	NPC39211
0.6204	Remote Similarity	NPC29069
0.6195	Remote Similarity	NPC30735
0.6182	Remote Similarity	NPC475516
0.6154	Remote Similarity	NPC102505
0.6154	Remote Similarity	NPC301449
0.6154	Remote Similarity	NPC488514
0.6154	Remote Similarity	NPC601290
0.6148	Remote Similarity	NPC309907
0.6148	Remote Similarity	NPC480419
0.614	Remote Similarity	NPC488526
0.6132	Remote Similarity	NPC128925
0.6126	Remote Similarity	NPC173583
0.6124	Remote Similarity	NPC220160
0.6111	Remote Similarity	NPC214484
0.6111	Remote Similarity	NPC475514
0.6098	Remote Similarity	NPC470218
0.6032	Remote Similarity	NPC13998
0.6031	Remote Similarity	NPC480417
0.5982	Remote Similarity	NPC473373
0.5942	Remote Similarity	NPC297950
0.5938	Remote Similarity	NPC293330
0.5932	Remote Similarity	NPC104372
0.5932	Remote Similarity	NPC114484
0.5917	Remote Similarity	NPC473826
0.5909	Remote Similarity	NPC1046
0.5906	Remote Similarity	NPC480418
0.5899	Remote Similarity	NPC472268
0.5897	Remote Similarity	NPC222580
0.5854	Remote Similarity	NPC123522
0.5841	Remote Similarity	NPC480420
0.5833	Remote Similarity	NPC80986
0.5826	Remote Similarity	NPC223301
0.5826	Remote Similarity	NPC171544
0.5822	Remote Similarity	NPC469776
0.5818	Remote Similarity	NPC204458
0.5812	Remote Similarity	NPC105800
0.5812	Remote Similarity	NPC475591
0.5812	Remote Similarity	NPC236870
0.5798	Remote Similarity	NPC281148
0.5785	Remote Similarity	NPC104137
0.5785	Remote Similarity	NPC26626
0.5781	Remote Similarity	NPC286457
0.5772	Remote Similarity	NPC475287
0.5766	Remote Similarity	NPC78046
0.5726	Remote Similarity	NPC40775
0.5726	Remote Similarity	NPC10607
0.5726	Remote Similarity	NPC251768
0.5726	Remote Similarity	NPC164389
0.5726	Remote Similarity	NPC101744
0.5726	Remote Similarity	NPC473459
0.5667	Remote Similarity	NPC481323
0.5652	Remote Similarity	NPC157868
0.5615	Remote Similarity	NPC470876
0.5608	Remote Similarity	NPC472269
0.5603	Remote Similarity	NPC263756
0.5603	Remote Similarity	NPC213674
0.56	Remote Similarity	NPC32723
0.5593	Remote Similarity	NPC159309
0.5593	Remote Similarity	NPC232237
0.5593	Remote Similarity	NPC86222
0.5583	Remote Similarity	NPC134835
0.5574	Remote Similarity	NPC96641
0.5574	Remote Similarity	NPC163183
0.5563	Remote Similarity	NPC469778
0.5556	Remote Similarity	NPC192791
0.5545	Remote Similarity	NPC256798
0.5517	Remote Similarity	NPC488516
0.5512	Remote Similarity	NPC475209
0.5508	Remote Similarity	NPC160415
0.549	Remote Similarity	NPC135334
0.5489	Remote Similarity	NPC302543
0.5486	Remote Similarity	NPC45606
0.547	Remote Similarity	NPC473343
0.547	Remote Similarity	NPC161674
0.5462	Remote Similarity	NPC173859
0.5462	Remote Similarity	NPC148603
0.5462	Remote Similarity	NPC480475
0.5455	Remote Similarity	NPC481324
0.5433	Remote Similarity	NPC475899
0.541	Remote Similarity	NPC73318
0.54	Remote Similarity	NPC469775
0.5385	Remote Similarity	NPC85154
0.537	Remote Similarity	NPC237503
0.5349	Remote Similarity	NPC191827
0.5345	Remote Similarity	NPC139894
0.5333	Remote Similarity	NPC104400
0.5333	Remote Similarity	NPC10320
0.5327	Remote Similarity	NPC167383
0.5319	Remote Similarity	NPC475368
0.5316	Remote Similarity	NPC295941
0.5303	Remote Similarity	NPC473452
0.5289	Remote Similarity	NPC68175
0.5285	Remote Similarity	NPC37134
0.5263	Remote Similarity	NPC189884
0.5263	Remote Similarity	NPC138334
0.5252	Remote Similarity	NPC8524
0.525	Remote Similarity	NPC469773
0.525	Remote Similarity	NPC117714
0.525	Remote Similarity	NPC309714
0.525	Remote Similarity	NPC30289
0.5238	Remote Similarity	NPC11242
0.5231	Remote Similarity	NPC283417
0.5231	Remote Similarity	NPC480423
0.5231	Remote Similarity	NPC200049
0.5227	Remote Similarity	NPC21691
0.5214	Remote Similarity	NPC33012
0.5203	Remote Similarity	NPC488515
0.5203	Remote Similarity	NPC484832
0.5203	Remote Similarity	NPC601659
0.5195	Remote Similarity	NPC469774
0.5175	Remote Similarity	NPC489208
0.5169	Remote Similarity	NPC150400
0.5159	Remote Similarity	NPC207738
0.5156	Remote Similarity	NPC300419
0.5156	Remote Similarity	NPC610204
0.5152	Remote Similarity	NPC4749
0.5135	Remote Similarity	NPC220838
0.5126	Remote Similarity	NPC473884
0.5126	Remote Similarity	NPC470512
0.5124	Remote Similarity	NPC109588
0.5122	Remote Similarity	NPC475504
0.5122	Remote Similarity	NPC609763
0.5115	Remote Similarity	NPC471550
0.5113	Remote Similarity	NPC473386
0.5111	Remote Similarity	NPC161717
0.5096	Remote Similarity	NPC100925
0.5088	Remote Similarity	NPC209894
0.5079	Remote Similarity	NPC480473
0.5079	Remote Similarity	NPC480474
0.5078	Remote Similarity	NPC185466
0.5077	Remote Similarity	NPC470911
0.5072	Remote Similarity	NPC478823
0.5043	Remote Similarity	NPC161434
0.5042	Remote Similarity	NPC58448

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC304964 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7571
0.1-0.2	1529
0.2-0.3	46
0.3-0.4	4
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