NPASS Compound

Natural Product: NPC485595

Natural Product ID	NPC485595
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	AXDIWOQMQMPLJH-RZURYGBBSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	118712556
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 136144 0 0 0 0 0 0 0 0999 V2000 13.1269 -1.1483 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6507 -1.0648 -0.8750 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9230 -0.3863 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0452 -1.4280 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0784 -1.9519 -0.1413 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3079 -0.8313 -0.7614 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7825 -0.5212 -2.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9301 -1.4258 -0.9048 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9710 -2.7278 -0.1340 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7548 -2.7056 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 -1.7664 0.0485 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6297 -1.3164 0.7209 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6465 -2.4147 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -2.0755 0.9339 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8124 -0.6964 0.5694 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4875 -0.2774 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 1.0194 0.5999 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1369 2.1101 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 1.6846 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 0.3429 0.8238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1971 0.3762 2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 -0.1461 -0.0223 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0301 0.9434 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 0.3541 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8541 -0.6447 -0.2335 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3246 0.0431 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1018 1.5159 1.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 1.7228 0.0615 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1695 0.7369 0.2950 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9619 1.2155 1.4654 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5530 2.5869 1.1122 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8623 3.1828 -0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0477 4.6865 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3688 5.0355 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 3.0197 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8980 2.3748 0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7387 2.9932 1.7753 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4623 1.9691 2.6658 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2077 0.9868 1.8246 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8770 1.7344 0.6763 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9323 3.1898 1.0317 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7260 3.9442 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6790 3.7537 1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2159 1.3086 0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4099 -0.0337 1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5391 1.4019 3.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 1.4142 2.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 0.4701 -0.8438 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 -0.8486 -1.2174 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0143 -0.8480 -2.5770 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7145 -1.9137 -3.4160 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7754 -3.1561 -2.5317 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7711 -2.8630 -1.4265 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0724 -3.5270 -1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9541 -1.4709 -1.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -3.3718 -1.9795 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0178 -1.4764 -3.6342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 0.4001 -3.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 -2.9612 0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1680 -2.7673 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7838 -2.5929 -1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1548 -2.4630 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2106 -2.0204 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7652 -1.1629 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3295 -0.2121 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6516 -0.4596 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6273 -0.0119 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3296 0.4779 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6572 -2.2591 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4403 -1.0235 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2941 0.0875 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3519 0.4161 -2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8930 -0.3681 -2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3406 -1.3910 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6479 -1.6295 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 -3.6055 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0138 -2.2383 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 -3.7125 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -2.2406 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -0.9313 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 -3.1497 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 -2.9954 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 -2.2667 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 -0.6415 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -0.1664 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 -1.0442 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9044 0.8676 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 3.0122 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 2.3702 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 1.6656 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 2.4220 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 0.8100 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 -0.6321 2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 1.0230 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -0.5257 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 1.6937 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 1.4830 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 1.1043 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 -0.1462 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 0.2742 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.0535 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1096 -0.5141 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 1.4088 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 -0.2102 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7451 0.4799 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 3.2718 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 2.8119 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 5.1651 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 5.1349 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8212 4.5722 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1628 3.6180 2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1433 2.5779 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0160 0.5356 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3753 1.5730 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5017 3.3175 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7391 4.2061 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1939 4.8731 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8505 3.3403 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5705 1.5380 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7629 -0.4307 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9313 0.8506 4.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 2.3644 2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 -1.3763 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9451 -1.1055 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1554 -2.1029 -4.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 -3.9797 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3819 -3.2097 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7104 -3.7405 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8109 -4.4777 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5803 -2.8850 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 -4.2507 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3477 -1.7328 -4.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 0.4565 -3.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -2.7603 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5627 -2.8283 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6138 -3.1131 -0.2777 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 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 17 27 1 0 27 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 32 35 1 0 31 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 40 44 1 0 39 45 1 0 38 46 1 0 30 47 1 0 29 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 52 56 1 0 51 57 1 0 50 58 1 0 14 59 1 0 9 60 1 0 5 61 1 6 61 62 1 0 62 2 1 0 60 5 1 0 25 8 1 0 35 28 1 0 43 37 1 0 55 49 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 6 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 6 71 1 1 7 72 1 0 7 73 1 0 7 74 1 0 8 75 1 6 9 76 1 6 10 77 1 0 10 78 1 0 11 79 1 6 12 80 1 1 13 81 1 0 13 82 1 0 14 83 1 1 15 84 1 6 16 85 1 0 16 86 1 0 17 87 1 6 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 21 92 1 0 21 93 1 0 21 94 1 0 22 95 1 6 23 96 1 0 23 97 1 0 24 98 1 0 24 99 1 0 26100 1 0 26101 1 0 26102 1 0 28103 1 6 29104 1 1 30105 1 1 31106 1 1 32107 1 6 33108 1 0 33109 1 0 34110 1 0 37111 1 1 38112 1 1 39113 1 1 40114 1 6 41115 1 1 42116 1 0 42117 1 0 42118 1 0 44119 1 0 45120 1 0 46121 1 0 47122 1 0 49123 1 1 50124 1 1 51125 1 6 52126 1 6 53127 1 1 54128 1 0 54129 1 0 54130 1 0 56131 1 0 57132 1 0 58133 1 0 59134 1 0 62135 1 0 62136 1 0 M END

Standard InCHIKey	AXDIWOQMQMPLJH-RZURYGBBSA-N
Standard InCHI	InChI=1S/C45H74O17/c1-18-7-12-45(55-17-18)19(2)30-28(62-45)15-25-23-14-27(47)26-13-22(8-10-43(26,5)24(23)9-11-44(25,30)6)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26-,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44+,45-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5C[C@@H]([C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)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](C)O3)O)O)O)O)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	886.49	Volume:	859.302 ? Van der Waals volume.
Dense:	1.032	LogP:	1.661 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.315 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.707 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	7.0	Rigid Bonds:	48.0
TPSA:	255.91 ? Topological Polar Surface Area.	H-Bond Acceptor:	17.0
H-Bond Donor:	9.0	Rings:	9.0
Heavy Atoms:	17.0

MedChem Properties

QED Drug-Likeness Score:	0.156	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.78	Fsp³:	1.0
MCE-18:	234.511 ? 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:	0.684	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.035 ? 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:	0.301	Promiscuous compounds:	0.039

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.006	MDCK Permeability:	-5.029
Pgp-inhibitor:	0.0	Pgp-substrate:	0.765
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):	0.007
20% Bioavailability (F20%):	0.069	30% Bioavailability (F30%):	0.379
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.01
Plasma Protein Binding (PPB):	56.878%	Volume Distribution (VD):	-0.437
Fu:	34.586% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.23
BSEP inhibitor:	0.744

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:	0.003
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.997
HLM stability:	0.216 ? 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):

-0.405

Half-life (T1/2):

4.406

ADMET: Toxicity

hERG Blockers:	0.032	hERG Blockers (10um):	0.478
Human Hepatotoxicity (H-HT):	0.319	Drug-induced Liver Injury (DILI):	0.944
AMES Toxicity:	0.694	Rat Oral Acute Toxicity:	0.032
Maximum Recommended Daily Dose:	0.069	Skin Sensitization:	1.0
Carcinogencity:	0.015	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.005
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.089	Drug-induced Nephrotoxicity:	0.921
Genotoxicity:	0.004	RPMI-8226 Immunitoxicity:	0.411
A549 Cytotoxicity:	0.737	Hek293 Cytotoxicity:	0.778
BCF:	1.859 ? 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:	3.557 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.843 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.171 ? 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
NPO40931	Solanum macaonense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25036668]

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	1

Activity Type	# Activity
Others	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
NPT2	Others	Unspecified	n.a.	IC50	>	10000.0	nM	PMID[25036668]

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 NPC485595 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	28697
0.1-0.2	18517
0.2-0.3	2157
0.3-0.4	272
0.4-0.5	90
0.5-0.6	69
0.6-0.7	36
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8721	High Similarity	NPC19400
0.8427	Intermediate Similarity	NPC6295
0.7604	Intermediate Similarity	NPC470433
0.7604	Intermediate Similarity	NPC46190
0.7604	Intermediate Similarity	NPC171073
0.7374	Intermediate Similarity	NPC480555
0.7374	Intermediate Similarity	NPC150372
0.7368	Intermediate Similarity	NPC195297
0.7273	Intermediate Similarity	NPC471464
0.7174	Intermediate Similarity	NPC477451
0.7157	Intermediate Similarity	NPC269297
0.7157	Intermediate Similarity	NPC222202
0.7087	Intermediate Similarity	NPC475333
0.7087	Intermediate Similarity	NPC224098
0.7087	Intermediate Similarity	NPC208383
0.7	Intermediate Similarity	NPC248746
0.6952	Remote Similarity	NPC480554
0.6939	Remote Similarity	NPC160426
0.6822	Remote Similarity	NPC480553
0.6774	Remote Similarity	NPC297348
0.6774	Remote Similarity	NPC249204
0.6774	Remote Similarity	NPC48339
0.6774	Remote Similarity	NPC141769
0.6774	Remote Similarity	NPC477547
0.6633	Remote Similarity	NPC107962
0.6604	Remote Similarity	NPC32361
0.6602	Remote Similarity	NPC42171
0.6596	Remote Similarity	NPC325828
0.6559	Remote Similarity	NPC485594
0.6542	Remote Similarity	NPC194207
0.6542	Remote Similarity	NPC22779
0.6538	Remote Similarity	NPC128572
0.6518	Remote Similarity	NPC480556
0.6495	Remote Similarity	NPC206003
0.6495	Remote Similarity	NPC473610
0.646	Remote Similarity	NPC224314
0.6429	Remote Similarity	NPC211354
0.6275	Remote Similarity	NPC113044
0.6275	Remote Similarity	NPC283829
0.6275	Remote Similarity	NPC161676
0.6273	Remote Similarity	NPC476112
0.6273	Remote Similarity	NPC307534
0.625	Remote Similarity	NPC232054
0.625	Remote Similarity	NPC475643
0.6238	Remote Similarity	NPC470432
0.6238	Remote Similarity	NPC230507
0.6224	Remote Similarity	NPC250393
0.6224	Remote Similarity	NPC222731
0.61	Remote Similarity	NPC107188
0.6095	Remote Similarity	NPC602423
0.6058	Remote Similarity	NPC475351
0.602	Remote Similarity	NPC234352
0.5981	Remote Similarity	NPC274200
0.5981	Remote Similarity	NPC300557
0.5914	Remote Similarity	NPC144790
0.5914	Remote Similarity	NPC149400
0.5895	Remote Similarity	NPC481420
0.5895	Remote Similarity	NPC473774
0.5895	Remote Similarity	NPC481419
0.5895	Remote Similarity	NPC481417
0.5895	Remote Similarity	NPC481421
0.5872	Remote Similarity	NPC97700
0.5872	Remote Similarity	NPC184617
0.5872	Remote Similarity	NPC30856
0.5865	Remote Similarity	NPC141433
0.5859	Remote Similarity	NPC294686
0.5856	Remote Similarity	NPC475625
0.5856	Remote Similarity	NPC13193
0.5842	Remote Similarity	NPC121453
0.5825	Remote Similarity	NPC485601
0.5741	Remote Similarity	NPC477809
0.5714	Remote Similarity	NPC473518
0.566	Remote Similarity	NPC14704
0.5631	Remote Similarity	NPC306131
0.5631	Remote Similarity	NPC200802
0.5619	Remote Similarity	NPC125324
0.56	Remote Similarity	NPC177834
0.5596	Remote Similarity	NPC92890
0.5583	Remote Similarity	NPC477808
0.5565	Remote Similarity	NPC83137
0.5545	Remote Similarity	NPC131693
0.5545	Remote Similarity	NPC475436
0.5545	Remote Similarity	NPC124677
0.5526	Remote Similarity	NPC232037
0.5521	Remote Similarity	NPC277715
0.5517	Remote Similarity	NPC132080
0.551	Remote Similarity	NPC24960
0.55	Remote Similarity	NPC181845
0.5405	Remote Similarity	NPC6806
0.5341	Remote Similarity	NPC296734
0.5327	Remote Similarity	NPC94272
0.531	Remote Similarity	NPC73243
0.531	Remote Similarity	NPC244086
0.531	Remote Similarity	NPC84956
0.5304	Remote Similarity	NPC116756
0.5304	Remote Similarity	NPC309278
0.5278	Remote Similarity	NPC70204
0.5273	Remote Similarity	NPC473601
0.5268	Remote Similarity	NPC51172
0.5268	Remote Similarity	NPC49032
0.5263	Remote Similarity	NPC115165
0.5221	Remote Similarity	NPC475182
0.5217	Remote Similarity	NPC247037
0.5214	Remote Similarity	NPC470864
0.52	Remote Similarity	NPC485600
0.514	Remote Similarity	NPC264101
0.513	Remote Similarity	NPC475319
0.5126	Remote Similarity	NPC477811
0.5091	Remote Similarity	NPC305423
0.5086	Remote Similarity	NPC475550
0.5085	Remote Similarity	NPC249265
0.5076	Remote Similarity	NPC329807
0.5049	Remote Similarity	NPC481424
0.5049	Remote Similarity	NPC481422
0.5049	Remote Similarity	NPC481425
0.5049	Remote Similarity	NPC481426
0.5047	Remote Similarity	NPC54619
0.5044	Remote Similarity	NPC469348
0.5044	Remote Similarity	NPC122819
0.5042	Remote Similarity	NPC23808
0.5042	Remote Similarity	NPC87998

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC485595 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7844
0.1-0.2	1246
0.2-0.3	50
0.3-0.4	5
0.4-0.5	2
0.5-0.6	2
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
0.6596	Remote Similarity	NPD8171	Phase 2
0.5769	Remote Similarity	NPD8170	Phase 2
0.5044	Remote Similarity	NPD8449	Approved

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