NPASS Compound

Natural Product: NPC210569

Natural Product ID	NPC210569
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	WWTDJMJOCXHBFC-QWVLWBDESA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL498920
PubChem CID	10102850
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal 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 174184 0 0 0 0 0 0 0 0999 V2000 16.6924 0.1829 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3169 -0.4325 1.9579 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7997 -0.7716 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8449 0.3142 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6628 0.3793 1.0785 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6584 -0.7269 0.7259 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7940 -1.9000 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3742 -0.0438 1.0433 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7046 1.4027 1.3892 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6397 2.2668 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5783 1.2354 0.4360 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4615 1.6818 -0.4485 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6440 2.6678 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 2.5185 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5785 1.6756 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 1.5681 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 0.1984 -0.3103 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7136 -0.8830 -0.6849 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6004 -0.4511 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4078 0.7539 -1.5198 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7540 1.5113 -2.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6611 0.4130 -0.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5638 -0.5361 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5990 -1.0446 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4492 0.1396 -0.1385 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1814 0.5740 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -1.3013 0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -0.1784 -0.6936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 -0.4973 0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5989 0.4182 0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8015 -0.4151 0.9742 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0830 -1.5180 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7979 -2.1833 -0.4196 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5311 -2.0845 -1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 -0.8284 -2.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -1.8171 0.3748 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 -0.9602 -1.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 -1.5195 -1.4011 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1012 -0.5538 -1.1693 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0658 0.6035 -2.1080 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0055 0.3479 -3.1684 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2052 -1.0720 -3.6462 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5091 -1.3628 -4.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9688 -2.6152 -5.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 -2.0063 -2.6714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 1.1790 -4.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7977 1.7719 -1.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7830 2.7253 -1.5501 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2838 3.1476 -0.1985 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1699 4.6293 0.0183 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4316 5.5056 -1.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1764 4.8079 -2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2479 3.8163 -2.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7527 5.9794 -1.0578 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8728 4.9077 0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6282 2.8050 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2184 -1.4058 -1.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8570 -1.6956 -0.2054 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3198 -1.3559 -0.1697 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8320 -1.4472 1.2498 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4477 -2.8095 1.7999 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9827 -3.1229 1.5154 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6951 -4.5016 2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9033 -4.6243 3.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7486 -3.0567 0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6119 -2.8963 3.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2213 -1.3454 1.3214 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6719 -0.3713 2.1794 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5796 0.6281 1.5475 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0465 0.2687 1.7557 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.1041 -1.2590 1.6899 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.3883 -1.7624 2.9082 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0696 -3.2261 2.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1934 -3.9537 2.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2884 -1.0242 3.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4222 -1.7122 1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8482 0.8328 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2909 1.9004 2.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5160 -0.0915 -0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 0.4452 1.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 1.4217 1.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9594 1.5823 0.8675 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0544 0.2518 2.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3960 0.5732 2.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0451 0.1906 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7163 1.1997 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4638 -0.3888 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4325 -1.3343 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2737 -1.7414 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6284 -0.8090 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4453 0.0533 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3138 1.2999 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7698 -1.0433 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2291 -2.7924 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7915 -2.1808 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3720 -1.5728 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7922 -0.4936 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6777 1.5683 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2838 3.0681 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0035 2.6564 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 0.8634 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8068 2.1698 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9043 2.6649 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8812 3.6963 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 3.1760 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 2.3020 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 1.7217 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 0.2061 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -1.7553 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -0.1751 -2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 -1.3430 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8849 1.4107 -3.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8103 2.6118 -2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 1.1284 -3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4097 -0.0044 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1229 -1.3585 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1768 0.0661 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0642 -1.4082 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1902 -1.8160 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1911 -0.3081 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 1.3983 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2272 0.8486 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 -0.9407 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -0.3455 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 0.9162 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -0.8624 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 -2.2893 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -3.3325 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -2.7535 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -2.5738 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.8106 -3.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0903 -2.3752 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 -0.3088 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0251 0.6639 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 0.5613 -2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 -1.1413 -3.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -0.6458 -5.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 -1.3245 -4.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 -2.4778 -5.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1158 1.1927 -4.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5731 2.3150 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7571 2.6175 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8589 4.9358 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7225 6.3823 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1461 4.3680 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 5.5178 -3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2851 5.3464 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 5.9001 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8721 2.5085 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3501 -1.1640 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9277 -2.1033 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3981 -0.6826 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0233 -3.6218 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3325 -2.3934 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3577 -5.2549 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6506 -4.8246 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1518 -5.0797 3.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0646 -3.7260 3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7863 0.1418 2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4460 0.7025 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3651 0.5507 2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6488 -1.6090 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1121 -1.7145 3.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6327 -3.7102 3.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3290 -3.3667 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6483 -4.3769 3.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0171 -0.9398 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3161 1.3548 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5766 1.8510 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5843 -0.1605 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 1.3363 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 1.1503 2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5789 0.5712 3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6492 1.5828 2.2164 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 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 18 27 1 0 17 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 32 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 42 45 1 0 41 46 1 0 40 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 51 54 1 0 50 55 1 0 49 56 1 0 39 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 62 65 1 0 61 66 1 0 60 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 72 75 1 0 71 76 1 0 70 77 1 0 69 78 1 0 59 79 1 0 31 80 1 0 30 81 1 0 9 82 1 0 5 83 1 1 83 84 1 0 84 2 1 0 82 5 1 0 25 8 1 0 36 29 1 0 45 38 1 0 53 48 1 0 65 58 1 0 75 68 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 85 1 0 1 86 1 0 1 87 1 0 2 88 1 1 3 89 1 0 3 90 1 0 4 91 1 0 4 92 1 0 6 93 1 6 7 94 1 0 7 95 1 0 7 96 1 0 8 97 1 1 9 98 1 1 10 99 1 0 10100 1 0 11101 1 1 12102 1 6 13103 1 0 13104 1 0 14105 1 0 16106 1 0 16107 1 0 17108 1 1 18109 1 6 19110 1 0 19111 1 0 21112 1 0 21113 1 0 21114 1 0 22115 1 1 23116 1 0 23117 1 0 24118 1 0 24119 1 0 26120 1 0 26121 1 0 26122 1 0 27123 1 0 29124 1 1 30125 1 6 31126 1 1 32127 1 1 33128 1 6 34129 1 0 34130 1 0 35131 1 0 38132 1 1 39133 1 1 40134 1 6 41135 1 1 42136 1 6 43137 1 0 43138 1 0 44139 1 0 46140 1 0 48141 1 6 49142 1 1 50143 1 1 51144 1 1 52145 1 0 52146 1 0 54147 1 0 55148 1 0 56149 1 0 58150 1 1 59151 1 6 60152 1 1 61153 1 6 62154 1 1 63155 1 0 63156 1 0 64157 1 0 66158 1 0 68159 1 1 69160 1 6 70161 1 1 71162 1 6 72163 1 1 73164 1 0 73165 1 0 74166 1 0 76167 1 0 77168 1 0 78169 1 0 79170 1 0 80171 1 0 81172 1 0 84173 1 0 84174 1 0 M END

Standard InCHIKey	WWTDJMJOCXHBFC-QWVLWBDESA-N
Standard InCHI	InChI=1S/C56H90O28/c1-20-7-10-56(74-18-20)21(2)34-29(84-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)75-50-43(71)40(68)45(33(17-60)79-50)80-53-48(47(38(66)32(16-59)78-53)82-49-41(69)35(63)27(62)19-73-49)83-52-44(72)46(37(65)31(15-58)77-52)81-51-42(70)39(67)36(64)30(14-57)76-51/h5,20-21,23-53,57-72H,6-19H2,1-4H3/t20-,21+,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1210.56	Volume:	1126.5 ? Van der Waals volume.
Dense:	1.075	LogP:	0.163 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.978 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.089 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	60.0
TPSA:	434.44 ? Topological Polar Surface Area.	H-Bond Acceptor:	28.0
H-Bond Donor:	16.0	Rings:	11.0
Heavy Atoms:	28.0

MedChem Properties

QED Drug-Likeness Score:	0.072	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.747	Fsp³:	0.964
MCE-18:	291.564 ? 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:	0.544	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? 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:	0.413	Promiscuous compounds:	0.009

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.207	MDCK Permeability:	-4.949
Pgp-inhibitor:	0.0	Pgp-substrate:	0.968
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):	0.786
20% Bioavailability (F20%):	0.119	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.001
Plasma Protein Binding (PPB):	39.563%	Volume Distribution (VD):	-0.409
Fu:	41.148% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.012
BSEP inhibitor:	0.0

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:	0.004
CYP3A4-inhibitor:	0.995	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.465
HLM stability:	0.348 ? 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):

-0.776

Half-life (T1/2):

3.776

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.621	Drug-induced Liver Injury (DILI):	0.991
AMES Toxicity:	0.996	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.021	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.623	Drug-induced Nephrotoxicity:	0.987
Genotoxicity:	0.003	RPMI-8226 Immunitoxicity:	0.498
A549 Cytotoxicity:	0.994	Hek293 Cytotoxicity:	0.954
BCF:	0.901 ? 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:	3.184 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.423 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.497 ? 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
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	leaves	n.a.	n.a.	PMID[11170659]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	leaves	n.a.	n.a.	PMID[12502329]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27323	Cestrum nocturnum	Species	Solanaceae	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 NPC210569 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	25618
0.1-0.2	21079
0.2-0.3	2450
0.3-0.4	495
0.4-0.5	93
0.5-0.6	58
0.6-0.7	39
0.7-0.8	0
0.8-0.85	0
0.85-0.9	2
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.934	High Similarity	NPC31896
0.9196	High Similarity	NPC263359
0.886	High Similarity	NPC244431
0.8596	High Similarity	NPC79900
0.7899	Intermediate Similarity	NPC32707
0.7895	Intermediate Similarity	NPC256983
0.7863	Intermediate Similarity	NPC248202
0.7623	Intermediate Similarity	NPC305771
0.7623	Intermediate Similarity	NPC94072
0.7623	Intermediate Similarity	NPC169816
0.7603	Intermediate Similarity	NPC208832
0.7586	Intermediate Similarity	NPC132080
0.7377	Intermediate Similarity	NPC15918
0.7368	Intermediate Similarity	NPC115165
0.7328	Intermediate Similarity	NPC232037
0.7311	Intermediate Similarity	NPC167183
0.7288	Intermediate Similarity	NPC477811
0.7281	Intermediate Similarity	NPC308459
0.7241	Intermediate Similarity	NPC473518
0.7203	Intermediate Similarity	NPC476112
0.7203	Intermediate Similarity	NPC307534
0.7049	Intermediate Similarity	NPC190939
0.6992	Remote Similarity	NPC480556
0.6983	Remote Similarity	NPC97700
0.6983	Remote Similarity	NPC184617
0.6983	Remote Similarity	NPC30856
0.6967	Remote Similarity	NPC470866
0.6917	Remote Similarity	NPC470862
0.681	Remote Similarity	NPC300557
0.675	Remote Similarity	NPC232611
0.6746	Remote Similarity	NPC220836
0.6696	Remote Similarity	NPC473601
0.6667	Remote Similarity	NPC330026
0.6638	Remote Similarity	NPC602423
0.6585	Remote Similarity	NPC480553
0.6581	Remote Similarity	NPC477809
0.6557	Remote Similarity	NPC470864
0.6535	Remote Similarity	NPC477807
0.6529	Remote Similarity	NPC475625
0.6508	Remote Similarity	NPC94086
0.6508	Remote Similarity	NPC473817
0.6504	Remote Similarity	NPC83137
0.6484	Remote Similarity	NPC477808
0.6475	Remote Similarity	NPC197003
0.6466	Remote Similarity	NPC475351
0.6429	Remote Similarity	NPC470867
0.6423	Remote Similarity	NPC480554
0.6406	Remote Similarity	NPC473505
0.6393	Remote Similarity	NPC32361
0.6393	Remote Similarity	NPC116756
0.6393	Remote Similarity	NPC309278
0.6379	Remote Similarity	NPC14704
0.626	Remote Similarity	NPC475333
0.626	Remote Similarity	NPC224098
0.626	Remote Similarity	NPC208383
0.6222	Remote Similarity	NPC481190
0.6207	Remote Similarity	NPC470432
0.6207	Remote Similarity	NPC230507
0.619	Remote Similarity	NPC233433
0.6116	Remote Similarity	NPC6806
0.6066	Remote Similarity	NPC151134
0.5982	Remote Similarity	NPC181845
0.5969	Remote Similarity	NPC232054
0.5935	Remote Similarity	NPC480555
0.5935	Remote Similarity	NPC150372
0.5915	Remote Similarity	NPC481189
0.5909	Remote Similarity	NPC224314
0.5862	Remote Similarity	NPC206003
0.5862	Remote Similarity	NPC473610
0.5854	Remote Similarity	NPC51172
0.5854	Remote Similarity	NPC49032
0.5845	Remote Similarity	NPC329820
0.5814	Remote Similarity	NPC84111
0.5814	Remote Similarity	NPC287483
0.5814	Remote Similarity	NPC470865
0.5776	Remote Similarity	NPC250393
0.5764	Remote Similarity	NPC329727
0.5748	Remote Similarity	NPC470861
0.5714	Remote Similarity	NPC475319
0.5704	Remote Similarity	NPC329807
0.5702	Remote Similarity	NPC113044
0.5702	Remote Similarity	NPC283829
0.5702	Remote Similarity	NPC161676
0.5691	Remote Similarity	NPC470433
0.5691	Remote Similarity	NPC46190
0.5691	Remote Similarity	NPC171073
0.5669	Remote Similarity	NPC269297
0.5669	Remote Similarity	NPC222202
0.5669	Remote Similarity	NPC475550
0.5659	Remote Similarity	NPC218571
0.5659	Remote Similarity	NPC487615
0.5659	Remote Similarity	NPC92710
0.5603	Remote Similarity	NPC234352
0.5591	Remote Similarity	NPC51520
0.5591	Remote Similarity	NPC303069
0.5581	Remote Similarity	NPC194207
0.5581	Remote Similarity	NPC22779
0.5517	Remote Similarity	NPC325828
0.5512	Remote Similarity	NPC294129
0.5455	Remote Similarity	NPC107962
0.5426	Remote Similarity	NPC470863
0.5354	Remote Similarity	NPC249553
0.5333	Remote Similarity	NPC121453
0.529	Remote Similarity	NPC273002
0.5285	Remote Similarity	NPC125324
0.5276	Remote Similarity	NPC248746
0.5271	Remote Similarity	NPC98018
0.5271	Remote Similarity	NPC284104
0.5271	Remote Similarity	NPC103616
0.5271	Remote Similarity	NPC102016
0.5271	Remote Similarity	NPC95051
0.5194	Remote Similarity	NPC128572
0.5188	Remote Similarity	NPC108072
0.512	Remote Similarity	NPC195297
0.5109	Remote Similarity	NPC262050
0.5083	Remote Similarity	NPC294686
0.5078	Remote Similarity	NPC485603
0.5041	Remote Similarity	NPC107188
0.5038	Remote Similarity	NPC13193

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC210569 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7824
0.1-0.2	1263
0.2-0.3	55
0.3-0.4	4
0.4-0.5	2
0.5-0.6	2
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
0.5517	Remote Similarity	NPD8171	Phase 2
0.504	Remote Similarity	NPD8170	Phase 2

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