NPASS Compound

Natural Product: NPC163409

Natural Product ID	NPC163409
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Albinoside Ii
IUPAC Name	n.a.
Synonyms	Albinoside II
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2146619
PubChem CID	71449227
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 166171 0 0 0 0 0 0 0 0999 V2000 8.5915 -1.0867 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5074 -1.8238 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1641 -1.1541 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8075 -1.1548 0.3781 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7138 -2.5410 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7633 -3.4555 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8259 -4.7842 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 -5.8493 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 -7.0915 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -7.0863 -1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -7.1503 -2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 -6.1617 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 -6.3340 -1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 -5.3470 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 -5.4090 -1.0914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 -4.3352 -0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -3.4389 0.4352 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2714 -4.1343 1.4349 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8838 -3.0955 2.3467 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2106 -3.5945 2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 -1.9030 1.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -2.0896 0.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1464 -2.4649 -0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4529 -2.8865 -1.6814 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 -1.2269 -0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4545 0.0361 0.0915 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4378 0.4783 1.4996 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6175 2.0229 1.4532 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1721 2.4723 2.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 2.6131 1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 1.9092 0.0555 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7153 1.0702 -0.7499 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5343 1.7747 -1.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3589 1.5722 -2.9333 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6648 0.9346 -3.4482 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8145 1.2024 -4.9349 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1322 2.6735 -5.0721 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3885 3.3740 -3.9502 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0622 4.7780 -4.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 2.7261 -3.6919 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4933 2.9052 -4.8513 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6277 0.8546 -5.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5794 -0.4275 -3.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 1.2506 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 2.1127 0.7567 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4859 1.2755 1.4205 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0795 1.9469 2.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 0.8686 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 1.9162 0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4008 3.1034 -0.4196 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0991 2.8793 -0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6493 4.1845 -0.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 4.2673 0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0552 5.4615 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 5.4869 -1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 6.6692 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 7.7775 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 9.0373 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 6.7471 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 1.3994 -1.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 1.7600 -1.0942 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6990 2.3191 -2.4332 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1723 2.4865 -2.3607 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8098 2.2849 -1.0342 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7209 3.5221 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3963 1.1554 -0.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 0.6519 -0.7932 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7314 -0.3357 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 1.6921 -3.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0063 3.4097 -2.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4731 -0.0219 2.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3559 -0.4775 3.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 -0.4703 4.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5712 -0.9642 4.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4807 -1.4076 5.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6916 -1.8916 6.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8854 -0.9689 3.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 -4.9257 2.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5748 -1.3181 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3255 -0.0229 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6010 -1.4526 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 -1.8898 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 -2.8721 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2197 -0.1359 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 -1.7876 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7310 -0.7156 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 -2.4690 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7170 -2.9869 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -3.0985 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0528 -3.6061 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 -5.1520 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 -4.6130 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5313 -6.0547 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -5.4247 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1639 -7.4064 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 -7.9469 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0258 -6.2333 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 -7.9966 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -7.0609 -3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -8.2135 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 -6.3917 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 -5.1435 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 -7.3360 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 -6.1836 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -2.8314 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 -4.7396 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 -2.8756 3.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 -4.7144 2.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3411 -3.3068 3.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0638 -3.1941 2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 -3.0861 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -1.5361 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 -2.7341 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5516 0.2148 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 0.3836 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3561 2.1982 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 2.2359 3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 3.5447 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0929 1.8559 2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 2.7189 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 0.4481 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 0.8707 -3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5280 1.3299 -2.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6709 0.6271 -5.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7889 3.0664 -6.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0346 3.4810 -3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3464 5.2906 -3.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9802 5.4178 -4.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5702 4.7714 -5.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9782 2.1127 -4.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 1.6396 -5.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6927 -0.7631 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 2.8816 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 0.3099 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 1.5308 3.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 3.0239 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 1.7096 2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 2.2153 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 3.3730 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 2.4086 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 4.4993 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 7.7387 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 9.8651 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 9.0475 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 9.2944 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 7.5188 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 5.7854 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 7.1294 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 2.5138 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4961 1.4862 -3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4037 3.5452 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 2.1318 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5043 3.2520 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6882 4.0795 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 4.2474 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 0.1452 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 1.0508 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 3.4545 -3.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 -1.4066 6.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5402 -1.2262 5.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9669 -2.9413 5.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5741 -1.8980 7.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5993 -0.2857 4.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3224 -1.9656 3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7531 -0.5427 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 -4.4586 2.3220 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 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 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 37 41 1 0 36 42 1 0 35 43 1 0 31 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 50 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 56 57 2 0 57 58 1 0 56 59 1 0 49 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 67 68 1 0 63 69 1 0 62 70 1 0 27 71 1 0 71 72 1 0 72 73 2 0 72 74 1 0 74 75 2 0 75 76 1 0 74 77 1 0 18 78 1 0 68 4 1 0 23 17 1 0 32 26 1 0 40 34 1 0 51 45 1 0 67 61 1 0 1 79 1 0 1 80 1 0 1 81 1 0 2 82 1 0 2 83 1 0 3 84 1 0 3 85 1 0 4 86 1 6 5 87 1 0 5 88 1 0 6 89 1 0 6 90 1 0 7 91 1 0 7 92 1 0 8 93 1 0 8 94 1 0 9 95 1 0 9 96 1 0 10 97 1 0 10 98 1 0 11 99 1 0 11100 1 0 12101 1 0 12102 1 0 13103 1 0 13104 1 0 17105 1 1 18106 1 6 19107 1 1 20108 1 0 20109 1 0 20110 1 0 22111 1 1 23112 1 6 24113 1 0 26114 1 6 27115 1 1 28116 1 6 29117 1 0 29118 1 0 29119 1 0 31120 1 6 32121 1 6 34122 1 1 35123 1 1 36124 1 6 37125 1 6 38126 1 1 39127 1 0 39128 1 0 39129 1 0 41130 1 0 42131 1 0 43132 1 0 45133 1 1 46134 1 1 47135 1 0 47136 1 0 47137 1 0 49138 1 1 50139 1 6 51140 1 6 52141 1 0 57142 1 0 58143 1 0 58144 1 0 58145 1 0 59146 1 0 59147 1 0 59148 1 0 61149 1 1 62150 1 6 63151 1 6 64152 1 6 65153 1 0 65154 1 0 65155 1 0 67156 1 6 69157 1 0 70158 1 0 75159 1 0 76160 1 0 76161 1 0 76162 1 0 77163 1 0 77164 1 0 77165 1 0 78166 1 0 M END

Standard InCHIKey	ABOXHMBRQLJXDS-QFONWEIGSA-N
Standard InCHI	InChI=1S/C54H88O24/c1-11-21-31-22-19-17-15-14-16-18-20-23-32(55)72-43-35(58)28(8)67-51(40(43)63)77-46-42(73-48(64)24(4)12-2)30(10)70-54(47(46)78-50-38(61)36(59)33(56)26(6)66-50)75-41-29(9)69-53(45(39(41)62)74-49(65)25(5)13-3)76-44-37(60)34(57)27(7)68-52(44)71-31/h12-13,26-31,33-47,50-54,56-63H,11,14-23H2,1-10H3/b24-12+,25-13+/t26-,27+,28-,29-,30+,31-,33-,34+,35-,36+,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47+,50-,51-,52-,53-,54-/m0/s1
SMILES	CCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](C)O[C@H]([C@@H]2O)O[C@H]2[C@@H]([C@@H](C)O[C@H]([C@@H]2O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)OC(=O)/C(=C/C)/C)O[C@@H]2[C@H]([C@@H]([C@@H](C)O[C@H]2O1)O)O)OC(=O)/C(=C/C)/C)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1120.57	Volume:	1088.984 ? Van der Waals volume.
Dense:	1.029	LogP:	2.877 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.277 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.839 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	10.0	Rigid Bonds:	55.0
TPSA:	333.04 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	8.0	Rings:	7.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.097	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.487	Fsp³:	0.87
MCE-18:	131.96 ? 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:	0.965	Fluc inhibitor:	0.368 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.002 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.512	Promiscuous compounds:	0.089

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.935	MDCK Permeability:	-5.091
Pgp-inhibitor:	0.0	Pgp-substrate:	0.947
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):	0.006
20% Bioavailability (F20%):	0.009	30% Bioavailability (F30%):	0.595
50% Bioavailability (F50%):	0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.028	MRP1:	0.849
Plasma Protein Binding (PPB):	79.756%	Volume Distribution (VD):	-0.445
Fu:	12.801% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
OATP1B3 inhibitor:	0.985	BCRP inhibitor:	0.0
BSEP inhibitor:	0.001

ADMET: Metabolism

CYP1A2-inhibitor:	0.004	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:	0.003
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.535
HLM stability:	1.0 ? 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):

0.289

Half-life (T1/2):

4.941

ADMET: Toxicity

hERG Blockers:	0.003	hERG Blockers (10um):	0.066
Human Hepatotoxicity (H-HT):	0.791	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.986	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.002	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	1.0
Hematotoxicity:	0.793	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.033	RPMI-8226 Immunitoxicity:	0.909
A549 Cytotoxicity:	0.997	Hek293 Cytotoxicity:	0.424
BCF:	0.432 ? 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:	3.215 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.925 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.902 ? 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
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	seeds	n.a.	n.a.	PMID[22924480]
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[28006904]
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13214	Ipomoea alba	Species	Convolvulaceae	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

Activity Type	# Activity
IC50	3
FC	3

Activity Type	# Activity
Cell line	3
Others	3

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
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	20.0	ug.mL-1	PMID[22924480]
NPT2	Others	Unspecified	n.a.	FC	=	1.3	n.a.	PMID[22924480]
NPT2	Others	Unspecified	n.a.	FC	=	2.6	n.a.	PMID[22924480]
NPT2	Others	Unspecified	n.a.	FC	=	1.9	n.a.	PMID[22924480]

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 NPC163409 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	24968
0.1-0.2	21680
0.2-0.3	2969
0.3-0.4	111
0.4-0.5	22
0.5-0.6	67
0.6-0.7	33
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	Natural Product ID
0.7528	Intermediate Similarity	NPC169345
0.7444	Intermediate Similarity	NPC479057
0.7391	Intermediate Similarity	NPC478728
0.6932	Remote Similarity	NPC89843
0.6739	Remote Similarity	NPC119583
0.6705	Remote Similarity	NPC477349
0.663	Remote Similarity	NPC479060
0.6596	Remote Similarity	NPC115013
0.6522	Remote Similarity	NPC479061
0.6489	Remote Similarity	NPC483170
0.6452	Remote Similarity	NPC44682
0.6429	Remote Similarity	NPC478727
0.6413	Remote Similarity	NPC109887
0.6279	Remote Similarity	NPC478729
0.6277	Remote Similarity	NPC478724
0.6186	Remote Similarity	NPC184915
0.6186	Remote Similarity	NPC224953
0.617	Remote Similarity	NPC478725
0.6154	Remote Similarity	NPC113745
0.6154	Remote Similarity	NPC477320
0.6154	Remote Similarity	NPC477323
0.6154	Remote Similarity	NPC477325
0.6154	Remote Similarity	NPC609436
0.6146	Remote Similarity	NPC478726
0.6111	Remote Similarity	NPC281563
0.6111	Remote Similarity	NPC477329
0.6105	Remote Similarity	NPC478723
0.6082	Remote Similarity	NPC477317
0.6082	Remote Similarity	NPC477318
0.6067	Remote Similarity	NPC146380
0.6061	Remote Similarity	NPC44782
0.6	Remote Similarity	NPC146992
0.6	Remote Similarity	NPC85759
0.6	Remote Similarity	NPC478722
0.6	Remote Similarity	NPC477328
0.6	Remote Similarity	NPC477330
0.5979	Remote Similarity	NPC238264
0.5979	Remote Similarity	NPC477345
0.5955	Remote Similarity	NPC477350
0.5938	Remote Similarity	NPC477319
0.5918	Remote Similarity	NPC238056
0.59	Remote Similarity	NPC269318
0.5876	Remote Similarity	NPC143421
0.5876	Remote Similarity	NPC307400
0.5876	Remote Similarity	NPC27289
0.5876	Remote Similarity	NPC294748
0.5851	Remote Similarity	NPC477331
0.5851	Remote Similarity	NPC477332
0.5833	Remote Similarity	NPC267592
0.5833	Remote Similarity	NPC10883
0.5825	Remote Similarity	NPC475241
0.5806	Remote Similarity	NPC22742
0.5806	Remote Similarity	NPC477346
0.5789	Remote Similarity	NPC600446
0.5789	Remote Similarity	NPC605013
0.5758	Remote Similarity	NPC290012
0.5745	Remote Similarity	NPC604005
0.5745	Remote Similarity	NPC605014
0.573	Remote Similarity	NPC606819
0.5686	Remote Similarity	NPC475164
0.5664	Remote Similarity	NPC472352
0.5644	Remote Similarity	NPC123204
0.5644	Remote Similarity	NPC475525
0.5644	Remote Similarity	NPC475540
0.5625	Remote Similarity	NPC158302
0.5625	Remote Similarity	NPC479059
0.5625	Remote Similarity	NPC477326
0.5612	Remote Similarity	NPC173328
0.5588	Remote Similarity	NPC476066
0.5556	Remote Similarity	NPC472204
0.5556	Remote Similarity	NPC28069
0.5556	Remote Similarity	NPC77651
0.549	Remote Similarity	NPC472200
0.5481	Remote Similarity	NPC473605
0.5481	Remote Similarity	NPC475375
0.5405	Remote Similarity	NPC10121
0.5405	Remote Similarity	NPC198918
0.5405	Remote Similarity	NPC290276
0.54	Remote Similarity	NPC186992
0.5392	Remote Similarity	NPC183888
0.5392	Remote Similarity	NPC259294
0.5392	Remote Similarity	NPC126685
0.5361	Remote Similarity	NPC478734
0.5341	Remote Similarity	NPC479056
0.5306	Remote Similarity	NPC477344
0.53	Remote Similarity	NPC297768
0.5253	Remote Similarity	NPC478733
0.52	Remote Similarity	NPC60849
0.5196	Remote Similarity	NPC476087
0.5196	Remote Similarity	NPC475667
0.5146	Remote Similarity	NPC478732
0.514	Remote Similarity	NPC477348
0.5133	Remote Similarity	NPC611287
0.5128	Remote Similarity	NPC471026
0.5098	Remote Similarity	NPC478730
0.5096	Remote Similarity	NPC475270
0.5096	Remote Similarity	NPC475327
0.5094	Remote Similarity	NPC476783
0.5045	Remote Similarity	NPC35338
0.5045	Remote Similarity	NPC204214
0.5045	Remote Similarity	NPC63404
0.5045	Remote Similarity	NPC92283
0.5043	Remote Similarity	NPC600940

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC163409 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7685
0.1-0.2	1399
0.2-0.3	66
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