NPASS Compound

Natural Product: NPC20433

Natural Product ID	NPC20433
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	XQCHWRVJSPRDEY-NPPXRMTCSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
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 153160 0 0 0 0 0 0 0 0999 V2000 8.9994 -0.6402 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7614 -1.4735 0.1920 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6950 -2.9462 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 -2.9858 1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -2.5670 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -3.0862 -0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 -1.6444 1.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.3595 0.7023 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8992 -1.5675 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -0.8666 0.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5806 -0.8185 0.6708 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0157 -2.1544 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 -2.4295 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9586 -1.6079 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -2.1133 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 -1.1952 -1.9254 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7520 -0.7353 -2.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 0.0953 -2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 -0.2891 -0.7812 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1518 0.7337 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -0.2367 -0.5933 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6016 1.1501 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 1.1281 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 0.4841 0.3612 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4557 1.3848 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 0.0770 0.2003 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0372 0.8969 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 0.4178 1.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.3167 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5435 -0.1727 -1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9037 -0.1895 -1.7216 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7764 -0.4364 -0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9436 0.8256 0.2734 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9407 2.0596 -0.5607 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2003 1.6544 -1.9880 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3354 2.8724 -2.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4917 2.3158 -4.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1182 0.9591 -2.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9048 2.9833 -0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3780 4.1789 0.2338 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0355 5.4161 -0.2842 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2688 5.7803 0.5545 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8645 4.4508 1.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8672 3.7770 1.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5911 4.2058 1.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0708 4.7385 1.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1507 6.4447 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0971 6.4800 -0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8386 0.8744 1.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0404 -0.9147 -0.8388 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3105 -2.1223 -0.2327 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4952 -2.0006 0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2313 -3.3033 0.7587 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2777 -4.4658 0.6696 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5901 -4.3677 -0.6710 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1454 -4.8138 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5619 -3.0769 -1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9668 -5.6755 0.7174 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0316 -3.4136 1.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1213 -1.5731 1.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6203 -1.3534 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9224 -1.6031 -0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6692 -0.7556 -0.1384 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6497 -1.5066 0.7208 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0496 -1.2847 0.1665 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3084 0.2196 0.3107 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1630 0.9215 -0.3679 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6504 2.0650 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3502 2.9442 -0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4513 -0.0062 -1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3307 0.4937 1.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0070 -1.6302 -1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5552 -1.1065 2.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0692 0.4548 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8547 -0.9506 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0590 -0.7142 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6716 -1.2916 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6305 -3.2842 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4355 -3.5401 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 -4.1042 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7257 -2.5726 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 -1.9743 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 -2.6608 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -1.1488 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -1.3685 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -0.1349 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 -2.2536 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -2.9317 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 -3.3937 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 -3.1019 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 -2.3059 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5644 -1.8055 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 -1.6488 -3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 -0.2029 -3.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 1.1546 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 0.0500 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 1.5563 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 0.2545 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 1.2013 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 -0.8521 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 1.8880 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 1.5103 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 0.7004 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 2.1932 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 2.4126 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 1.5271 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 1.0387 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 0.1189 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 3.0232 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 2.6484 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 2.5026 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0408 -1.1062 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3001 -1.2186 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8238 0.7619 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9142 2.4835 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1104 1.0153 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1941 3.4826 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3594 3.3869 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6895 2.4365 -4.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2445 4.2207 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3473 5.4104 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9966 6.3724 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0626 3.7869 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9318 2.6711 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0740 4.1410 2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7902 4.6434 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6598 7.1935 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8158 6.5243 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 1.3451 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4159 -2.4224 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1866 -1.2237 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9068 -3.3421 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5533 -4.4913 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0355 -5.0926 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7858 -4.4950 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1560 -5.9273 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4574 -4.4416 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7913 -5.6701 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8985 -2.9810 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8176 -1.0590 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 -1.9853 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4485 -0.3007 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1520 0.0736 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3913 -2.5973 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7598 -1.8747 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2793 0.4150 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5040 1.3772 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2052 1.6679 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7344 2.5754 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6724 3.5443 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0068 1.1781 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6438 -1.1015 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1146 -0.2272 2.0721 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 2 0 5 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 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 16 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 35 38 1 0 34 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 43 46 1 0 42 47 1 0 41 48 1 0 33 49 1 0 32 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 54 58 1 0 53 59 1 0 52 60 1 0 2 61 1 0 61 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 68 69 1 0 67 70 1 0 66 71 1 0 65 72 1 0 64 73 1 0 26 8 1 0 38 31 1 0 45 40 1 0 57 51 1 0 70 63 1 0 24 10 1 0 21 11 1 0 19 14 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 6 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 8 82 1 6 9 83 1 0 9 84 1 0 10 85 1 6 11 86 1 1 12 87 1 0 12 88 1 0 13 89 1 0 15 90 1 0 15 91 1 0 16 92 1 6 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 20 97 1 0 20 98 1 0 20 99 1 0 21100 1 6 22101 1 0 22102 1 0 23103 1 0 23104 1 0 25105 1 0 25106 1 0 25107 1 0 26108 1 6 29109 1 0 29110 1 0 29111 1 0 31112 1 6 32113 1 1 33114 1 1 34115 1 6 35116 1 1 36117 1 0 36118 1 0 37119 1 0 40120 1 1 41121 1 6 42122 1 1 43123 1 6 44124 1 0 44125 1 0 46126 1 0 47127 1 0 48128 1 0 49129 1 0 51130 1 1 52131 1 6 53132 1 6 54133 1 1 55134 1 6 56135 1 0 56136 1 0 56137 1 0 58138 1 0 59139 1 0 60140 1 0 61141 1 0 61142 1 0 63143 1 1 64144 1 1 65145 1 1 66146 1 6 67147 1 1 68148 1 0 68149 1 0 69150 1 0 71151 1 0 72152 1 0 73153 1 0 M END

Standard InCHIKey	XQCHWRVJSPRDEY-NPPXRMTCSA-N
Standard InCHI	InChI=1S/C50H80O23/c1-20(18-65-45-40(62)38(60)36(58)30(16-51)70-45)6-9-32(55)69-29-15-27-25-8-7-23-14-24(10-12-49(23,4)26(25)11-13-50(27,5)33(29)21(2)53)68-48-44(73-47-41(63)37(59)34(56)22(3)67-47)42(64)43(31(17-52)71-48)72-46-39(61)35(57)28(54)19-66-46/h7,20,22,24-31,33-48,51-52,54,56-64H,6,8-19H2,1-5H3/t20-,22+,24+,25-,26+,27+,28-,29+,30-,31-,33+,34+,35+,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+/m1/s1
SMILES	C[C@H](CCC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1048.51	Volume:	999.17 ? Van der Waals volume.
Dense:	1.049	LogP:	0.855 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.547 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.673 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	46.0
TPSA:	359.97 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	12.0	Rings:	8.0
Heavy Atoms:	23.0

MedChem Properties

QED Drug-Likeness Score:	0.056	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.671	Fsp³:	0.92
MCE-18:	161.021 ? 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:	0.669	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:	0.241	Promiscuous compounds:	0.184

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.638	MDCK Permeability:	-5.072
Pgp-inhibitor:	0.0	Pgp-substrate:	0.894
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):	0.012
20% Bioavailability (F20%):	0.02	30% Bioavailability (F30%):	0.989
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.015
Plasma Protein Binding (PPB):	51.174%	Volume Distribution (VD):	-0.416
Fu:	38.822% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.002
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:	0.0
CYP3A4-inhibitor:	0.315	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.04
HLM stability:	0.296 ? 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):

-0.138

Half-life (T1/2):

3.061

ADMET: Toxicity

hERG Blockers:	0.008	hERG Blockers (10um):	0.014
Human Hepatotoxicity (H-HT):	0.423	Drug-induced Liver Injury (DILI):	0.904
AMES Toxicity:	0.892	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.01	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.457	Drug-induced Nephrotoxicity:	0.943
Genotoxicity:	0.005	RPMI-8226 Immunitoxicity:	0.181
A549 Cytotoxicity:	0.455	Hek293 Cytotoxicity:	0.23
BCF:	0.698 ? 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:	3.358 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.002 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.979 ? 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
NPO1158	Isochrysis galbana	Species	Isochrysidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1158	Isochrysis galbana	Species	Isochrysidaceae	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 NPC20433 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	21597
0.1-0.2	23880
0.2-0.3	3083
0.3-0.4	1068
0.4-0.5	136
0.5-0.6	42
0.6-0.7	28
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9474	High Similarity	NPC475182
0.8019	Intermediate Similarity	NPC249265
0.7727	Intermediate Similarity	NPC232054
0.7547	Intermediate Similarity	NPC73243
0.7547	Intermediate Similarity	NPC244086
0.7547	Intermediate Similarity	NPC84956
0.7407	Intermediate Similarity	NPC247037
0.7339	Intermediate Similarity	NPC475333
0.7339	Intermediate Similarity	NPC224098
0.7339	Intermediate Similarity	NPC208383
0.7273	Intermediate Similarity	NPC194207
0.7273	Intermediate Similarity	NPC22779
0.7143	Intermediate Similarity	NPC23808
0.7143	Intermediate Similarity	NPC87998
0.7018	Intermediate Similarity	NPC308140
0.6972	Remote Similarity	NPC480555
0.6972	Remote Similarity	NPC150372
0.6923	Remote Similarity	NPC480556
0.6903	Remote Similarity	NPC218571
0.6903	Remote Similarity	NPC487615
0.6857	Remote Similarity	NPC94272
0.6697	Remote Similarity	NPC470433
0.6697	Remote Similarity	NPC46190
0.6697	Remote Similarity	NPC171073
0.6637	Remote Similarity	NPC486386
0.6606	Remote Similarity	NPC98696
0.6522	Remote Similarity	NPC254255
0.65	Remote Similarity	NPC248202
0.6496	Remote Similarity	NPC480553
0.646	Remote Similarity	NPC102016
0.646	Remote Similarity	NPC95051
0.6348	Remote Similarity	NPC269297
0.6348	Remote Similarity	NPC222202
0.6339	Remote Similarity	NPC248746
0.6325	Remote Similarity	NPC480554
0.6214	Remote Similarity	NPC165439
0.6161	Remote Similarity	NPC486388
0.6154	Remote Similarity	NPC309278
0.614	Remote Similarity	NPC42171
0.6091	Remote Similarity	NPC306991
0.6053	Remote Similarity	NPC122819
0.6048	Remote Similarity	NPC224314
0.6017	Remote Similarity	NPC13193
0.5982	Remote Similarity	NPC113044
0.5982	Remote Similarity	NPC283829
0.5982	Remote Similarity	NPC161676
0.5902	Remote Similarity	NPC287885
0.5873	Remote Similarity	NPC477808
0.5862	Remote Similarity	NPC300557
0.5862	Remote Similarity	NPC124677
0.5826	Remote Similarity	NPC265275
0.5726	Remote Similarity	NPC6806
0.5702	Remote Similarity	NPC305423
0.569	Remote Similarity	NPC602423
0.5641	Remote Similarity	NPC477809
0.5565	Remote Similarity	NPC470748
0.5526	Remote Similarity	NPC470432
0.5526	Remote Similarity	NPC230507
0.5492	Remote Similarity	NPC32361
0.5391	Remote Similarity	NPC6295
0.5289	Remote Similarity	NPC150057
0.5289	Remote Similarity	NPC147753
0.5276	Remote Similarity	NPC31896
0.5273	Remote Similarity	NPC181845
0.5225	Remote Similarity	NPC272015
0.5221	Remote Similarity	NPC86020
0.521	Remote Similarity	NPC40440
0.5207	Remote Similarity	NPC471464
0.52	Remote Similarity	NPC197003
0.5197	Remote Similarity	NPC256983
0.5188	Remote Similarity	NPC208832
0.5172	Remote Similarity	NPC295980
0.5169	Remote Similarity	NPC14704
0.5169	Remote Similarity	NPC600116
0.5164	Remote Similarity	NPC156789
0.513	Remote Similarity	NPC19400
0.5111	Remote Similarity	NPC263359
0.5082	Remote Similarity	NPC48886
0.5082	Remote Similarity	NPC274200
0.5082	Remote Similarity	NPC94881
0.5078	Remote Similarity	NPC477811
0.505	Remote Similarity	NPC207617
0.505	Remote Similarity	NPC607440
0.5041	Remote Similarity	NPC128572
0.504	Remote Similarity	NPC475550

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC20433 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7289
0.1-0.2	1749
0.2-0.3	102
0.3-0.4	7
0.4-0.5	1
0.5-0.6	1
0.6-0.7	1
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
0.6053	Remote Similarity	NPD8449	Approved
0.5289	Remote Similarity	NPD8450	Suspended

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