NPASS Compound

Natural Product: NPC475550

Natural Product ID	NPC475550
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	YKLQFJHOYKPXLL-XEGGNEBNSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL507988
PubChem CID	44575742
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 138146 0 0 0 0 0 0 0 0999 V2000 14.2145 2.8685 0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8258 1.5651 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4959 1.3174 0.5820 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9940 -0.0767 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7034 -0.0960 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6895 0.7633 0.2702 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2548 1.9148 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4254 2.2759 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6842 1.2225 -0.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7814 1.8233 0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5736 0.6713 1.2611 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8883 -0.0118 1.3086 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4673 0.1780 2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -0.0836 0.5789 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5261 1.0981 0.3145 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4184 2.0417 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 0.6123 -0.4428 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4073 1.7593 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 1.6211 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 0.4813 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 -0.7519 -0.0160 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6590 -0.3841 0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5125 -1.5644 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 -1.0839 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.2501 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 -1.7998 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2603 -2.0810 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 -0.8554 0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1379 0.3968 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -0.7473 -0.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -0.8408 -1.2246 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5333 -1.9311 -2.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 -2.3318 -1.8997 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3986 -2.8968 -3.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3139 -1.8693 -4.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 -1.3292 -1.2826 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4939 0.0859 -1.7135 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9848 0.3473 -1.8352 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7161 1.4622 -1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1520 0.3040 -2.9194 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 -1.6491 -1.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8816 -1.9367 -0.6036 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3982 -3.2286 -0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1815 -3.5068 0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5626 -4.9885 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3517 -5.2647 1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4612 -2.7171 0.3506 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3592 -1.7058 -0.7730 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0590 -0.9498 -0.6299 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0634 -0.2115 0.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9506 1.1539 0.2904 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7794 1.5934 0.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 2.8748 0.5709 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2003 3.2302 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 4.5031 1.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4979 3.8880 0.9162 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8734 3.3975 0.5907 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0804 1.9227 0.9304 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2728 1.5323 0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8063 4.1318 1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2510 5.0392 0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4801 -2.3189 -2.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6454 -2.0418 1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 -0.7164 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6772 3.2952 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8392 1.2550 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5659 0.9085 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6539 1.5176 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7946 -0.6471 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8482 -0.5957 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3293 -1.1556 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8330 0.1702 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6721 3.2992 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2836 2.2790 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1650 2.7089 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1904 1.0449 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8715 -1.0883 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6258 0.3342 3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9855 -0.7348 3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0925 1.0896 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 1.4904 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4522 1.9861 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 3.1037 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 0.1509 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 2.0000 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 2.7138 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 2.5303 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 0.1729 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 -2.1232 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 -2.2860 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4751 -1.9349 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -0.5971 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 -0.6984 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -1.2662 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 -2.3103 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6747 -1.4944 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -2.7403 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 -2.7779 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -2.7157 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 -0.9868 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 1.3069 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 0.4163 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 -0.9966 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 -3.2123 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -3.3032 -3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 -3.7004 -3.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0735 -1.8701 -4.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 -1.3955 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9645 0.7483 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 0.5018 -2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 1.3003 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2196 1.2940 -3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3840 -1.8690 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6166 -3.2884 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1686 -5.1526 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6659 -5.6342 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0669 -6.1164 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3356 -3.3597 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1854 -0.9978 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9719 -0.2613 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8975 1.4143 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1175 2.9758 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3692 2.5185 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4715 3.1113 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8053 4.7457 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4598 4.1659 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0634 3.4921 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0936 1.7684 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0061 1.5911 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9300 3.6583 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1039 5.5757 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0710 -1.8235 -2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2760 -1.1479 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1925 -2.7618 2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6763 -1.7844 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7744 -0.0244 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3086 -1.6196 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9631 -1.0195 -0.7262 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 1 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 21 25 1 6 21 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 36 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 44 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 53 54 1 0 54 55 1 0 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 57 60 1 0 56 61 1 0 48 62 1 0 47 63 1 0 14 64 1 6 8 3 1 0 16 10 1 0 22 17 1 0 38 31 1 0 49 42 1 0 58 51 1 0 12 6 1 0 24 14 1 0 29 20 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 1 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 8 73 1 0 8 74 1 0 10 75 1 1 11 76 1 1 12 77 1 6 13 78 1 0 13 79 1 0 13 80 1 0 15 81 1 1 16 82 1 0 16 83 1 0 17 84 1 6 18 85 1 0 18 86 1 0 19 87 1 0 22 88 1 1 23 89 1 0 23 90 1 0 24 91 1 0 24 92 1 0 25 93 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 97 1 0 27 98 1 0 27 99 1 0 28100 1 1 29101 1 0 29102 1 0 31103 1 1 33104 1 1 34105 1 0 34106 1 0 35107 1 0 36108 1 1 37109 1 1 38110 1 6 39111 1 0 40112 1 0 42113 1 1 44114 1 1 45115 1 0 45116 1 0 46117 1 0 47118 1 6 48119 1 1 49120 1 6 51121 1 6 53122 1 6 54123 1 0 54124 1 0 55125 1 0 56126 1 1 57127 1 6 58128 1 1 59129 1 0 60130 1 0 61131 1 0 62132 1 0 63133 1 0 63134 1 0 63135 1 0 64136 1 0 64137 1 0 64138 1 0 M END

Standard InCHIKey	YKLQFJHOYKPXLL-XEGGNEBNSA-N
Standard InCHI	InChI=1S/C46H74O18/c1-20-29(16-48)59-43(40(33(20)51)63-42-37(55)35(53)34(52)30(17-49)60-42)62-39-31(18-50)61-41(38(56)36(39)54)58-24-8-10-44(3)23(13-24)5-6-25-26(44)9-11-45(4)27(25)14-28-32(45)21(2)46(64-28)12-7-22(15-47)19-57-46/h5,20-22,24-43,47-56H,6-19H2,1-4H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35+,36-,37-,38-,39+,40-,41-,42+,43+,44+,45+,46-/m1/s1
SMILES	OC[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	914.49	Volume:	882.751 ? Van der Waals volume.
Dense:	1.036	LogP:	0.962 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.756 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.427 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	10.0	Rigid Bonds:	48.0
TPSA:	276.14 ? Topological Polar Surface Area.	H-Bond Acceptor:	18.0
H-Bond Donor:	10.0	Rings:	9.0
Heavy Atoms:	18.0

MedChem Properties

QED Drug-Likeness Score:	0.123	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.808	Fsp³:	0.957
MCE-18:	228.0 ? 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:	0.751	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? 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:	0.007

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.887	MDCK Permeability:	-4.793
Pgp-inhibitor:	0.0	Pgp-substrate:	0.918
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):	0.005
20% Bioavailability (F20%):	0.132	30% Bioavailability (F30%):	0.824
50% Bioavailability (F50%):	0.916

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.244
Plasma Protein Binding (PPB):	63.525%	Volume Distribution (VD):	-0.374
Fu:	29.758% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.998	BCRP inhibitor:	0.015
BSEP inhibitor:	0.049

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:	0.168	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

0.407

Half-life (T1/2):

2.448

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.803	Drug-induced Liver Injury (DILI):	0.992
AMES Toxicity:	0.999	Rat Oral Acute Toxicity:	0.005
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.813	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	1.0
Hematotoxicity:	0.901	Drug-induced Nephrotoxicity:	0.997
Genotoxicity:	0.134	RPMI-8226 Immunitoxicity:	0.423
A549 Cytotoxicity:	0.999	Hek293 Cytotoxicity:	0.952
BCF:	1.19 ? 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:	3.337 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.54 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.717 ? 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
NPO19123	Polygonatum zanlanscianense	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15620239]
NPO19123	Polygonatum zanlanscianense	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19123	Polygonatum zanlanscianense	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19123	Polygonatum zanlanscianense	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19123	Polygonatum zanlanscianense	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell line	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
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	5.24	ug.mL-1	PMID[16562826]

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 NPC475550 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	24525
0.1-0.2	22021
0.2-0.3	2699
0.3-0.4	423
0.4-0.5	91
0.5-0.6	59
0.6-0.7	28
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.81	Intermediate Similarity	NPC477809
0.7404	Intermediate Similarity	NPC248746
0.7333	Intermediate Similarity	NPC6806
0.7327	Intermediate Similarity	NPC470432
0.7327	Intermediate Similarity	NPC230507
0.7292	Intermediate Similarity	NPC181845
0.7103	Intermediate Similarity	NPC480555
0.7103	Intermediate Similarity	NPC150372
0.6903	Remote Similarity	NPC477811
0.6857	Remote Similarity	NPC113044
0.6857	Remote Similarity	NPC283829
0.6857	Remote Similarity	NPC161676
0.6822	Remote Similarity	NPC470433
0.6822	Remote Similarity	NPC46190
0.6822	Remote Similarity	NPC171073
0.6757	Remote Similarity	NPC269297
0.6757	Remote Similarity	NPC222202
0.6609	Remote Similarity	NPC480553
0.6435	Remote Similarity	NPC480554
0.6404	Remote Similarity	NPC475333
0.6404	Remote Similarity	NPC224098
0.6404	Remote Similarity	NPC208383
0.6396	Remote Similarity	NPC249553
0.6396	Remote Similarity	NPC42171
0.6396	Remote Similarity	NPC300557
0.6348	Remote Similarity	NPC194207
0.6348	Remote Similarity	NPC22779
0.6262	Remote Similarity	NPC107962
0.6239	Remote Similarity	NPC14704
0.6216	Remote Similarity	NPC602423
0.6148	Remote Similarity	NPC224314
0.6098	Remote Similarity	NPC477808
0.6083	Remote Similarity	NPC232054
0.6066	Remote Similarity	NPC480556
0.6058	Remote Similarity	NPC325828
0.6	Remote Similarity	NPC31896
0.5983	Remote Similarity	NPC32361
0.5946	Remote Similarity	NPC305423
0.5847	Remote Similarity	NPC13193
0.5833	Remote Similarity	NPC121453
0.5826	Remote Similarity	NPC182900
0.5714	Remote Similarity	NPC309278
0.5669	Remote Similarity	NPC210569
0.5635	Remote Similarity	NPC477807
0.5575	Remote Similarity	NPC141433
0.5556	Remote Similarity	NPC486119
0.5538	Remote Similarity	NPC305771
0.5538	Remote Similarity	NPC94072
0.5538	Remote Similarity	NPC169816
0.5487	Remote Similarity	NPC94272
0.5487	Remote Similarity	NPC6295
0.547	Remote Similarity	NPC92890
0.5463	Remote Similarity	NPC297348
0.5463	Remote Similarity	NPC249204
0.5463	Remote Similarity	NPC48339
0.5463	Remote Similarity	NPC141769
0.5463	Remote Similarity	NPC477547
0.5431	Remote Similarity	NPC161738
0.5372	Remote Similarity	NPC247037
0.5351	Remote Similarity	NPC15249
0.5351	Remote Similarity	NPC25455
0.5333	Remote Similarity	NPC97700
0.5333	Remote Similarity	NPC73243
0.5333	Remote Similarity	NPC244086
0.5333	Remote Similarity	NPC184617
0.5333	Remote Similarity	NPC84956
0.5333	Remote Similarity	NPC30856
0.5328	Remote Similarity	NPC475625
0.5323	Remote Similarity	NPC23808
0.5323	Remote Similarity	NPC87998
0.5315	Remote Similarity	NPC250393
0.5308	Remote Similarity	NPC15918
0.5303	Remote Similarity	NPC244431
0.525	Remote Similarity	NPC475182
0.5248	Remote Similarity	NPC100451
0.5225	Remote Similarity	NPC477451
0.5221	Remote Similarity	NPC306131
0.5221	Remote Similarity	NPC211354
0.5221	Remote Similarity	NPC200802
0.5221	Remote Similarity	NPC107188
0.5221	Remote Similarity	NPC19400
0.5188	Remote Similarity	NPC263359
0.5169	Remote Similarity	NPC98696
0.5161	Remote Similarity	NPC63609
0.5138	Remote Similarity	NPC485594
0.5128	Remote Similarity	NPC160426
0.512	Remote Similarity	NPC249265
0.5118	Remote Similarity	NPC308140
0.5086	Remote Similarity	NPC485595
0.5083	Remote Similarity	NPC122819
0.5046	Remote Similarity	NPC486114
0.5043	Remote Similarity	NPC195297
0.5042	Remote Similarity	NPC40440
0.5041	Remote Similarity	NPC124677
0.5039	Remote Similarity	NPC132080

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475550 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7672
0.1-0.2	1419
0.2-0.3	51
0.3-0.4	4
0.4-0.5	1
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
0.6058	Remote Similarity	NPD8171	Phase 2
0.5487	Remote Similarity	NPD8170	Phase 2
0.5083	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