NPASS Compound

Natural Product: NPC480424

Natural Product ID	NPC480424
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	PQUZVIIBOIDJBI-FPVHMYDWSA-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:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene 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 121127 0 0 0 0 0 0 0 0999 V2000 -8.0107 3.4188 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2388 2.9519 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 4.2139 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0756 2.1774 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8367 0.7289 1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2850 0.0416 0.3366 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2763 0.8140 -0.3954 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9974 2.1881 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9553 0.1593 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 0.6837 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 0.1735 -1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 -0.6347 -0.7473 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8934 -1.0491 -0.8949 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4995 -1.3594 -2.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 0.1445 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -0.1755 0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7511 -1.4129 0.4344 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8427 -2.5530 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -3.5008 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -3.4040 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -2.1254 0.0795 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5128 -3.2995 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 -2.8268 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 -1.7034 -0.4837 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8756 -2.3076 -1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 -1.0235 0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2319 -0.7347 1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7203 -1.9513 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9119 -1.3413 0.7780 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7100 -1.3918 2.1808 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -1.1013 -0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 -0.9162 -0.0128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8930 -1.8017 -0.8030 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2651 -1.7536 -0.2176 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3770 -0.5915 0.7322 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6697 0.6172 0.3158 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4298 1.5297 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6428 1.9247 -0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 1.3355 -0.3019 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8618 2.0153 -1.2208 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0127 3.4635 -0.8584 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1562 3.6743 0.6293 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1927 2.8059 1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3486 1.4813 1.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9353 5.0164 0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8798 4.1416 -1.3549 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0539 1.3637 -0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 0.3941 -0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9533 -1.0251 2.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1674 -1.6386 -1.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 -3.1042 -0.9474 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 0.8924 0.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4849 -0.1486 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6334 0.2173 -0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2593 -0.7718 -1.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1088 3.3750 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6962 2.8288 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7841 4.4751 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8649 4.0177 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4826 4.9647 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5533 4.6068 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9895 2.6078 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1528 2.3889 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8199 0.2174 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1823 0.4571 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6622 1.0006 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3530 2.1513 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4528 2.8061 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 1.5569 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 -0.4991 -2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 0.9982 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 0.0979 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 -2.3702 -2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -0.6255 -2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 -1.1400 -2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 1.0068 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 0.5244 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 -0.2120 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 -1.4747 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -3.0506 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -4.0318 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 -4.3524 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 -4.4655 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 -3.0473 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -3.3049 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 -1.7182 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6785 -3.5574 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -4.1318 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5502 -3.6793 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 -2.5306 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 -3.3043 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 -2.5153 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 -1.6417 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -1.7021 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 -0.4900 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8535 0.0395 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4576 -2.8605 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9826 -2.2738 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7554 -2.0859 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7181 -2.3148 2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 -1.1008 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 -1.3597 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5024 -2.7192 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -0.3990 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 1.2350 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7718 2.4702 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4043 1.0944 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9429 0.2686 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4976 1.9188 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9477 3.8254 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1983 3.4196 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1565 3.1165 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4790 2.8712 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0962 5.1529 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 4.4374 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3118 0.7168 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1852 -0.3193 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 -1.2533 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 -3.3580 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 1.6448 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9836 -1.3245 -2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 1 0 17 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 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 36 48 1 0 35 49 1 0 34 50 1 0 33 51 1 0 16 52 1 0 6 53 1 6 53 54 2 0 53 55 1 0 8 2 1 0 26 9 1 0 48 32 1 0 29 6 1 0 44 39 1 0 24 12 1 0 21 13 1 0 1 56 1 0 1 57 1 0 1 58 1 0 3 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 7 66 1 6 8 67 1 0 8 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 1 14 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 1 17 79 1 1 19 80 1 0 19 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 20 85 1 0 21 86 1 1 22 87 1 0 22 88 1 0 23 89 1 0 23 90 1 0 25 91 1 0 25 92 1 0 25 93 1 0 27 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 29 99 1 1 30100 1 0 32101 1 1 33102 1 6 34103 1 1 35104 1 1 36105 1 1 37106 1 0 37107 1 0 39108 1 6 40109 1 6 41110 1 6 42111 1 1 43112 1 0 43113 1 0 45114 1 0 46115 1 0 47116 1 0 49117 1 0 50118 1 0 51119 1 0 52120 1 0 55121 1 0 M END

Standard InCHIKey	PQUZVIIBOIDJBI-FPVHMYDWSA-N
Standard InCHI	InChI=1S/C41H66O14/c1-36(2)12-13-41(35(50)51)20(14-36)19-8-9-25-38(5)15-21(42)32(37(3,4)24(38)10-11-39(25,6)40(19,7)16-26(41)44)55-34-31(49)29(47)28(46)23(54-34)18-53-33-30(48)27(45)22(43)17-52-33/h8,20-34,42-49H,9-18H2,1-7H3,(H,50,51)/t20-,21-,22-,23+,24-,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,38-,39+,40+,41+/m0/s1
SMILES	CC1(C)CC[C@]2([C@@H](C1)C1=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O)O)C(=O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	782.45	Volume:	775.587 ? Van der Waals volume.
Dense:	1.009	LogP:	1.975 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.542 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.8 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	6.0	Rigid Bonds:	39.0
TPSA:	236.06 ? Topological Polar Surface Area.	H-Bond Acceptor:	14.0
H-Bond Donor:	9.0	Rings:	7.0
Heavy Atoms:	14.0

MedChem Properties

QED Drug-Likeness Score:	0.137	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.963	Fsp³:	0.927
MCE-18:	154.532 ? 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:	0.715	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.015 ? 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:	0.178	Promiscuous compounds:	0.103

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.008	MDCK Permeability:	-5.179
Pgp-inhibitor:	0.002	Pgp-substrate:	0.032
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):	0.068
20% Bioavailability (F20%):	0.292	30% Bioavailability (F30%):	0.837
50% Bioavailability (F50%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	MRP1:	0.701
Plasma Protein Binding (PPB):	80.149%	Volume Distribution (VD):	-0.452
Fu:	12.873% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.998	BCRP inhibitor:	0.001
BSEP inhibitor:	0.005

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:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.006
HLM stability:	0.001 ? 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):

0.448

Half-life (T1/2):

2.142

ADMET: Toxicity

hERG Blockers:	0.002	hERG Blockers (10um):	0.005
Human Hepatotoxicity (H-HT):	0.69	Drug-induced Liver Injury (DILI):	0.861
AMES Toxicity:	0.888	Rat Oral Acute Toxicity:	0.024
Maximum Recommended Daily Dose:	0.015	Skin Sensitization:	1.0
Carcinogencity:	0.465	Eye Corrosion:	0.0
Eye Irritation:	0.014	Respiratory Toxicity:	0.133
Drug-induced Neurotoxicity:	0.002	Ototoxicity:	0.99
Hematotoxicity:	0.813	Drug-induced Nephrotoxicity:	0.99
Genotoxicity:	0.472	RPMI-8226 Immunitoxicity:	0.111
A549 Cytotoxicity:	0.921	Hek293 Cytotoxicity:	0.38
BCF:	0.862 ? 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:	3.45 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.998 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.116 ? 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
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30931559]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28688	Aster tataricus	Species	Asteraceae	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
NPT113	Cell line	RAW264.7	Mus musculus	IC50	>	50000.0	nM	PMID[30931559]

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 NPC480424 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	21202
0.1-0.2	23781
0.2-0.3	3566
0.3-0.4	939
0.4-0.5	280
0.5-0.6	62
0.6-0.7	15
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8764	High Similarity	NPC488516
0.7938	Intermediate Similarity	NPC488515
0.7444	Intermediate Similarity	NPC242611
0.7255	Intermediate Similarity	NPC75318
0.7143	Intermediate Similarity	NPC288205
0.7143	Intermediate Similarity	NPC51465
0.697	Remote Similarity	NPC80843
0.6774	Remote Similarity	NPC31839
0.6768	Remote Similarity	NPC480420
0.6762	Remote Similarity	NPC291903
0.6667	Remote Similarity	NPC37134
0.6602	Remote Similarity	NPC104400
0.6602	Remote Similarity	NPC10320
0.633	Remote Similarity	NPC475486
0.6239	Remote Similarity	NPC488209
0.6216	Remote Similarity	NPC475119
0.6204	Remote Similarity	NPC145899
0.6161	Remote Similarity	NPC473824
0.6078	Remote Similarity	NPC136877
0.6042	Remote Similarity	NPC283849
0.6019	Remote Similarity	NPC73829
0.5981	Remote Similarity	NPC473383
0.5978	Remote Similarity	NPC601365
0.5905	Remote Similarity	NPC488561
0.5882	Remote Similarity	NPC127853
0.5876	Remote Similarity	NPC28198
0.5876	Remote Similarity	NPC476123
0.581	Remote Similarity	NPC127056
0.5739	Remote Similarity	NPC200788
0.5726	Remote Similarity	NPC166422
0.5714	Remote Similarity	NPC56713
0.5714	Remote Similarity	NPC59804
0.5678	Remote Similarity	NPC480423
0.5676	Remote Similarity	NPC484832
0.5667	Remote Similarity	NPC228784
0.5667	Remote Similarity	NPC324341
0.5667	Remote Similarity	NPC601810
0.5648	Remote Similarity	NPC469945
0.5641	Remote Similarity	NPC323341
0.5641	Remote Similarity	NPC243680
0.5593	Remote Similarity	NPC219180
0.5593	Remote Similarity	NPC480419
0.5588	Remote Similarity	NPC475633
0.5586	Remote Similarity	NPC257468
0.5566	Remote Similarity	NPC174679
0.5566	Remote Similarity	NPC279554
0.5565	Remote Similarity	NPC280941
0.5565	Remote Similarity	NPC235772
0.5556	Remote Similarity	NPC606107
0.5545	Remote Similarity	NPC100383
0.5536	Remote Similarity	NPC79718
0.5495	Remote Similarity	NPC139044
0.5455	Remote Similarity	NPC204407
0.5446	Remote Similarity	NPC481082
0.5446	Remote Similarity	NPC164419
0.5429	Remote Similarity	NPC164194
0.5429	Remote Similarity	NPC76999
0.5398	Remote Similarity	NPC119794
0.5391	Remote Similarity	NPC488564
0.5366	Remote Similarity	NPC480418
0.5357	Remote Similarity	NPC471383
0.5321	Remote Similarity	NPC6377
0.5321	Remote Similarity	NPC208381
0.5319	Remote Similarity	NPC222047
0.531	Remote Similarity	NPC488517
0.5304	Remote Similarity	NPC324875
0.5304	Remote Similarity	NPC292677
0.5289	Remote Similarity	NPC475140
0.5288	Remote Similarity	NPC284807
0.528	Remote Similarity	NPC471385
0.528	Remote Similarity	NPC161717
0.5278	Remote Similarity	NPC25605
0.5269	Remote Similarity	NPC201657
0.5268	Remote Similarity	NPC488526
0.5217	Remote Similarity	NPC276093
0.5185	Remote Similarity	NPC12288
0.5182	Remote Similarity	NPC472949
0.5172	Remote Similarity	NPC323359
0.514	Remote Similarity	NPC270667
0.5053	Remote Similarity	NPC471588
0.5045	Remote Similarity	NPC295371
0.5044	Remote Similarity	NPC114304
0.5038	Remote Similarity	NPC480417

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC480424 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6661
0.1-0.2	2431
0.2-0.3	53
0.3-0.4	4
0.4-0.5	1
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data