NPASS Compound

Natural Product: NPC478734

Natural Product ID	NPC478734
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	FKTZIXGUMCNOPB-MEGPWIHJSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11389098
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 157161 0 0 0 0 0 0 0 0999 V2000 -7.1187 2.2195 4.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4762 3.4486 3.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0626 3.2439 2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0628 2.1494 2.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 1.7605 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1934 1.2441 0.0868 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2221 2.0965 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 3.2961 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0122 2.8836 -2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 4.0068 -3.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 4.7305 -2.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 3.8749 -2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5043 3.0363 -3.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 2.2505 -2.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 1.2676 -3.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 0.5664 -2.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 0.5152 -3.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 0.0159 -1.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 -0.6373 -0.5290 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0532 -0.7572 -0.3261 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2354 -1.7392 0.8839 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9067 -2.9926 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -1.7897 1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 -2.1636 1.2245 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9189 -1.9744 -0.3333 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5123 -3.0854 -0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -4.0423 -1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -3.8636 -1.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 -5.2588 -2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 -5.9727 -2.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -6.1662 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -6.6543 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 -1.2440 1.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 -1.7769 2.2170 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8200 -2.9556 3.1203 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0964 -3.1407 3.9581 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1478 -3.5038 2.8992 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3505 -4.1445 3.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1714 -4.6068 2.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3586 -2.4393 2.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 -2.1959 1.2641 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5335 -1.2897 0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 -1.4002 -0.1423 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1788 -2.8182 -0.5935 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2095 -2.9078 -2.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2586 -1.9428 -2.6249 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5508 -2.6343 -2.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 -0.9259 -1.6885 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 -0.4657 -1.2514 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3050 0.8057 -0.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 -2.7726 -2.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 -3.0513 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 -4.1721 4.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -2.6854 3.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 0.4339 0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 0.9229 -0.6059 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6174 2.3867 -0.6308 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9100 3.1369 -0.7444 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9802 2.4217 0.0273 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9328 0.9896 -0.5149 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1923 0.2875 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 0.4152 0.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2179 3.0384 -0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9220 3.4083 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4386 3.1649 2.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2511 4.0963 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1357 5.4380 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9509 4.1637 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2106 4.8977 3.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7003 4.3777 -0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 2.8205 -1.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4485 1.3676 4.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5124 2.5392 5.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0272 1.9734 3.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2101 4.2643 3.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 3.6791 4.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0289 2.9804 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7138 4.2009 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6019 1.1983 2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 2.3009 3.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 2.6412 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6028 1.0115 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 0.3109 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6352 1.4293 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1231 2.3587 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6418 3.8348 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 4.0338 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1663 2.1818 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8061 2.4314 -3.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2709 4.7752 -3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2562 3.7194 -4.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 5.3048 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 5.4679 -3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 4.5997 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 3.2638 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 2.3229 -3.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 3.6400 -4.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 3.0108 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 1.7427 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 1.7276 -4.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 0.4677 -3.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 -0.0761 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 -1.2301 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 -1.1837 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 -3.1218 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.9333 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2082 -2.9659 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 -3.2040 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 -1.9704 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 -4.9531 -3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 -5.2660 -2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 -6.2958 -3.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2428 -6.8403 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -5.6323 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 -7.0583 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -5.8328 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -7.3531 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -7.2219 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 -0.9842 2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -3.9180 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -2.1769 4.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 -4.2893 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9142 -3.4599 4.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 -5.0633 4.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0514 -5.5953 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 -3.1722 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 -1.2179 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -3.5713 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -3.9344 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8575 -1.4982 -3.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3866 -3.7416 -3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0503 -2.2697 -3.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3062 -2.5238 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5857 -0.6817 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -2.4641 -3.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8243 -3.8037 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -4.7025 4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 -3.4537 4.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8278 0.4399 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 2.7099 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 3.2709 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7077 2.3439 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8173 1.0541 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.1432 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1012 0.8715 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2525 -0.7375 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9002 3.4699 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5418 6.2714 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0565 5.6203 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7156 5.4799 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2559 3.1390 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9101 4.7144 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5706 4.1615 3.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6382 5.7345 2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9382 5.3706 4.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 4.6679 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 3.5142 -2.2013 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 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 24 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 37 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 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 45 51 1 0 44 52 1 0 36 53 1 0 35 54 1 0 20 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 59 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 58 70 1 0 57 71 1 0 50 6 1 0 62 56 1 0 25 19 1 0 41 34 1 0 49 43 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 1 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 19102 1 1 20103 1 6 21104 1 1 22105 1 0 22106 1 0 22107 1 0 24108 1 6 25109 1 6 29110 1 0 30111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 32118 1 0 34119 1 1 35120 1 6 36121 1 1 37122 1 6 38123 1 0 38124 1 0 39125 1 0 41126 1 6 43127 1 1 44128 1 1 45129 1 1 46130 1 6 47131 1 0 47132 1 0 47133 1 0 49134 1 6 51135 1 0 52136 1 0 53137 1 0 54138 1 0 56139 1 6 57140 1 1 58141 1 6 59142 1 1 60143 1 6 61144 1 0 61145 1 0 61146 1 0 66147 1 0 67148 1 0 67149 1 0 67150 1 0 68151 1 0 68152 1 0 69153 1 0 69154 1 0 69155 1 0 70156 1 0 71157 1 0 M END

Standard InCHIKey	FKTZIXGUMCNOPB-MEGPWIHJSA-N
Standard InCHI	InChI=1S/C50H86O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h25-31,33-44,47-51,53-58H,9-24H2,1-8H3/t25?,26?,27-,28-,29+,30+,31-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,47+,48+,49+,50+/m1/s1
SMILES	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](C)O[C@H]([C@@H]2OC(=O)C(C)CC)O[C@@H]2[C@H]([C@@H]([C@@H](CO)O[C@H]2O[C@@H]2[C@H]([C@@H]([C@@H](C)O[C@H]2O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)OC(=O)C(C)CC)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1022.57	Volume:	1007.259 ? Van der Waals volume.
Dense:	1.015	LogP:	3.973 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.686 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.134 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	15.0	Rigid Bonds:	45.0
TPSA:	294.35 ? Topological Polar Surface Area.	H-Bond Acceptor:	21.0
H-Bond Donor:	7.0	Rings:	5.0
Heavy Atoms:	21.0

MedChem Properties

QED Drug-Likeness Score:	0.079	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.495	Fsp³:	0.94
MCE-18:	107.361 ? 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:	0.989	Fluc inhibitor:	0.33 ? 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:	0.522	Promiscuous compounds:	0.174

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.775	MDCK Permeability:	-4.967
Pgp-inhibitor:	0.0	Pgp-substrate:	0.683
PAMPA:	0.439 ? 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):	0.084
20% Bioavailability (F20%):	0.069	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.346	MRP1:	0.871
Plasma Protein Binding (PPB):	81.396%	Volume Distribution (VD):	-0.319
Fu:	12.521% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.003
BSEP inhibitor:	0.255

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:	0.117
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.999
HLM stability:	0.999 ? 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):

0.967

Half-life (T1/2):

3.103

ADMET: Toxicity

hERG Blockers:	0.015	hERG Blockers (10um):	0.119
Human Hepatotoxicity (H-HT):	0.709	Drug-induced Liver Injury (DILI):	0.998
AMES Toxicity:	0.903	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.001	Eye Corrosion:	0.0
Eye Irritation:	0.003	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	0.999
Hematotoxicity:	0.65	Drug-induced Nephrotoxicity:	0.973
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.589
A549 Cytotoxicity:	0.994	Hek293 Cytotoxicity:	0.401
BCF:	0.409 ? 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:	3.31 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.14 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.098 ? 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
NPO3955	Ipomoea stans	Species	Convolvulaceae	Eukaryota	Roots	n.a.	n.a.	PMID[15387658]
NPO3955	Ipomoea stans	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8594150]
NPO3955	Ipomoea stans	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
ED50	3

Activity Type	# Activity
Cell line	2
Non-molecular	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT148	Cell line	HCT-15	Homo sapiens	ED50	=	24.0	ug ml-1	PMID[15387658]
NPT382	Cell line	OVCAR-5	Homo sapiens	ED50	=	1.5	ug ml-1	PMID[15387658]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	4.0	ug ml-1	PMID[15387658]

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 NPC478734 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	21301
0.1-0.2	24997
0.2-0.3	3322
0.3-0.4	102
0.4-0.5	18
0.5-0.6	26
0.6-0.7	47
0.7-0.8	0
0.8-0.85	8
0.85-0.9	3
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9722	High Similarity	NPC478733
0.9583	High Similarity	NPC477344
0.9459	High Similarity	NPC297768
0.8961	High Similarity	NPC238264
0.8961	High Similarity	NPC477345
0.85	High Similarity	NPC224953
0.84	Intermediate Similarity	NPC22742
0.84	Intermediate Similarity	NPC477346
0.8272	Intermediate Similarity	NPC184915
0.8272	Intermediate Similarity	NPC126685
0.8072	Intermediate Similarity	NPC44782
0.8049	Intermediate Similarity	NPC183888
0.8025	Intermediate Similarity	NPC476087
0.8025	Intermediate Similarity	NPC475667
0.7927	Intermediate Similarity	NPC478732
0.7901	Intermediate Similarity	NPC119583
0.7831	Intermediate Similarity	NPC259294
0.7831	Intermediate Similarity	NPC475270
0.7831	Intermediate Similarity	NPC475327
0.7711	Intermediate Similarity	NPC115013
0.7703	Intermediate Similarity	NPC606819
0.7701	Intermediate Similarity	NPC475241
0.7683	Intermediate Similarity	NPC143421
0.759	Intermediate Similarity	NPC483170
0.7561	Intermediate Similarity	NPC477319
0.75	Intermediate Similarity	NPC290012
0.747	Intermediate Similarity	NPC307400
0.747	Intermediate Similarity	NPC472204
0.747	Intermediate Similarity	NPC27289
0.7356	Intermediate Similarity	NPC475164
0.7326	Intermediate Similarity	NPC472200
0.7317	Intermediate Similarity	NPC109887
0.7284	Intermediate Similarity	NPC89843
0.7273	Intermediate Similarity	NPC477350
0.7262	Intermediate Similarity	NPC478730
0.7229	Intermediate Similarity	NPC146992
0.7229	Intermediate Similarity	NPC85759
0.7195	Intermediate Similarity	NPC477326
0.7143	Intermediate Similarity	NPC472205
0.7126	Intermediate Similarity	NPC123204
0.7079	Intermediate Similarity	NPC473605
0.7079	Intermediate Similarity	NPC475375
0.7059	Intermediate Similarity	NPC294748
0.6988	Remote Similarity	NPC600446
0.6988	Remote Similarity	NPC605013
0.6897	Remote Similarity	NPC238056
0.6897	Remote Similarity	NPC478731
0.6867	Remote Similarity	NPC477331
0.6829	Remote Similarity	NPC477349
0.6824	Remote Similarity	NPC267592
0.6744	Remote Similarity	NPC173328
0.6742	Remote Similarity	NPC475525
0.6742	Remote Similarity	NPC475540
0.6705	Remote Similarity	NPC169345
0.6705	Remote Similarity	NPC477317
0.6705	Remote Similarity	NPC477318
0.6667	Remote Similarity	NPC476066
0.6627	Remote Similarity	NPC113745
0.6627	Remote Similarity	NPC477320
0.6627	Remote Similarity	NPC477323
0.6627	Remote Similarity	NPC477325
0.6627	Remote Similarity	NPC609436
0.6591	Remote Similarity	NPC478726
0.6585	Remote Similarity	NPC281563
0.6548	Remote Similarity	NPC604005
0.6548	Remote Similarity	NPC605014
0.6531	Remote Similarity	NPC611287
0.65	Remote Similarity	NPC600721
0.65	Remote Similarity	NPC605872
0.6477	Remote Similarity	NPC186992
0.6437	Remote Similarity	NPC479061
0.6395	Remote Similarity	NPC158302
0.6364	Remote Similarity	NPC290276
0.6364	Remote Similarity	NPC479060
0.6304	Remote Similarity	NPC477347
0.63	Remote Similarity	NPC610996
0.6207	Remote Similarity	NPC479059
0.6173	Remote Similarity	NPC478729
0.6154	Remote Similarity	NPC472352
0.6145	Remote Similarity	NPC146380
0.6139	Remote Similarity	NPC600672
0.6111	Remote Similarity	NPC206823
0.6105	Remote Similarity	NPC477348
0.6092	Remote Similarity	NPC477332
0.6067	Remote Similarity	NPC478722
0.6067	Remote Similarity	NPC478725
0.6064	Remote Similarity	NPC478728
0.6	Remote Similarity	NPC478727
0.6	Remote Similarity	NPC478723
0.6	Remote Similarity	NPC478724
0.5946	Remote Similarity	NPC147032
0.5905	Remote Similarity	NPC600940
0.5889	Remote Similarity	NPC60849
0.5882	Remote Similarity	NPC477328
0.5882	Remote Similarity	NPC477330
0.5824	Remote Similarity	NPC479058
0.5814	Remote Similarity	NPC477329
0.58	Remote Similarity	NPC63404
0.5755	Remote Similarity	NPC610997
0.5743	Remote Similarity	NPC77651
0.5741	Remote Similarity	NPC471024
0.5728	Remote Similarity	NPC10121
0.5728	Remote Similarity	NPC198918
0.5728	Remote Similarity	NPC10883
0.5644	Remote Similarity	NPC35338
0.5644	Remote Similarity	NPC204214
0.5644	Remote Similarity	NPC92283
0.5625	Remote Similarity	NPC269318
0.5588	Remote Similarity	NPC28069
0.5402	Remote Similarity	NPC475425
0.5361	Remote Similarity	NPC163409
0.5327	Remote Similarity	NPC471025
0.5273	Remote Similarity	NPC471026
0.5243	Remote Similarity	NPC124878
0.5243	Remote Similarity	NPC231888
0.5102	Remote Similarity	NPC479057

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC478734 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7175
0.1-0.2	1894
0.2-0.3	80
0.3-0.4	1
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