NPASS Compound

Natural Product: NPC43300

Natural Product ID	NPC43300
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Lupenone
IUPAC Name	(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Synonyms	Lupenone; Lupeone
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL486393
PubChem CID	92158
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

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 79 83 0 0 0 0 0 0 0 0999 V2000 -2.9953 -3.2690 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 -2.6698 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 -3.5317 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 -1.2731 -0.2060 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1876 -0.8825 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9661 0.6163 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 0.8848 -0.6583 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9602 -0.4640 -0.8625 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5663 -0.4538 -0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7548 -1.5784 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 -1.6905 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -0.3783 -0.2053 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3904 0.7404 0.2999 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7833 0.8349 -0.6637 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3366 1.0815 -2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6233 2.0555 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 2.0397 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 0.5232 1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 2.0600 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 1.9452 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2451 0.8602 0.3488 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6209 -0.4948 0.3993 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6597 -1.1716 1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 -1.4015 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 -0.8002 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3911 -0.1895 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4813 -0.6147 0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 0.9260 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 2.2117 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 0.9695 2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 1.1837 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 -3.8663 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 -3.8529 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -2.4403 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 -3.1998 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7161 -4.5720 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 -0.7706 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1338 -1.1213 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 -1.4478 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 1.1784 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8535 0.7560 -2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 -0.6610 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 -0.6718 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 -2.5389 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -1.4825 -2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -2.4805 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 -2.0668 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 -0.1908 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 1.9960 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 0.3158 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.3959 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 2.2003 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 2.9400 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 2.9594 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 2.1278 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.5175 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 0.9509 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.0601 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 2.7481 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 2.5767 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 1.8715 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 2.9056 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 1.1429 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -1.4734 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -2.1319 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 -0.6287 2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.6617 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -2.3812 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 -0.0933 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -1.6393 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 2.5119 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 2.0995 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1614 3.0473 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 1.8804 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 0.1170 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0589 0.9447 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 0.7531 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 1.0344 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 2.3074 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 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 1 0 14 15 1 6 14 16 1 0 16 17 1 0 13 18 1 1 13 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 30 1 0 7 31 1 1 8 4 1 0 14 9 1 0 28 21 1 0 17 7 1 0 22 12 1 0 1 32 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 4 37 1 1 5 38 1 0 5 39 1 0 6 40 1 0 6 41 1 0 8 42 1 6 9 43 1 1 10 44 1 0 10 45 1 0 11 46 1 0 11 47 1 0 12 48 1 6 15 49 1 0 15 50 1 0 15 51 1 0 16 52 1 0 16 53 1 0 17 54 1 0 17 55 1 0 18 56 1 0 18 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 21 63 1 6 23 64 1 0 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 29 71 1 0 29 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 30 76 1 0 31 77 1 0 31 78 1 0 31 79 1 0 M END

Standard InCHIKey	GRBHNQFQFHLCHO-BHMAJAPKSA-N
Standard InCHI	InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
SMILES	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	424.37	Volume:	488.171 ? Van der Waals volume.
Dense:	0.869	LogP:	6.475 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.911 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-7.808 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	27.0
TPSA:	17.07 ? Topological Polar Surface Area.	H-Bond Acceptor:	1.0
H-Bond Donor:	0.0	Rings:	5.0
Heavy Atoms:	1.0

MedChem Properties

QED Drug-Likeness Score:	0.387	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.643	Fsp³:	0.9
MCE-18:	99.965 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.983	Fluc inhibitor:	0.001 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? 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:	0.795	Promiscuous compounds:	0.318

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.0	MDCK Permeability:	-4.846
Pgp-inhibitor:	0.781	Pgp-substrate:	0.0
PAMPA:	0.025 ? 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):	0.0
20% Bioavailability (F20%):	0.008	30% Bioavailability (F30%):	0.062
50% Bioavailability (F50%):	0.84

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.723	MRP1:	0.932
Plasma Protein Binding (PPB):	97.655%	Volume Distribution (VD):	0.48
Fu:	3.086% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.999	BCRP inhibitor:	0.723
BSEP inhibitor:	0.998

ADMET: Metabolism

CYP1A2-inhibitor:	1.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	1.0	CYP2C19-substrate:	0.004
CYP2C9-inhibitor:	0.042	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.005
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.994
CYP2B6-substrate:	0.021	CYP2C8-inhibitor:	0.192
HLM stability:	0.476 ? 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):

10.351

Half-life (T1/2):

0.155

ADMET: Toxicity

hERG Blockers:	0.109	hERG Blockers (10um):	0.327
Human Hepatotoxicity (H-HT):	0.656	Drug-induced Liver Injury (DILI):	0.528
AMES Toxicity:	0.26	Rat Oral Acute Toxicity:	0.382
Maximum Recommended Daily Dose:	0.621	Skin Sensitization:	0.872
Carcinogencity:	0.919	Eye Corrosion:	0.543
Eye Irritation:	0.871	Respiratory Toxicity:	0.849
Drug-induced Neurotoxicity:	0.298	Ototoxicity:	0.361
Hematotoxicity:	0.735	Drug-induced Nephrotoxicity:	0.726
Genotoxicity:	0.698	RPMI-8226 Immunitoxicity:	0.048
A549 Cytotoxicity:	0.217	Hek293 Cytotoxicity:	0.475
BCF:	2.715 ? 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:	4.64 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.208 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.279 ? 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
NPO809	Leitneria floridana	Species	Simaroubaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[11141127]
NPO1333	Maytenus chiapensis	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12713421]
NPO7294	Cunninghamella echinulata	Species	Cunninghamellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12740180]
NPO30165	Pongamia pinnata	Species	Fabaceae	Eukaryota	stem bark	Indonesia	1999-SEP	PMID[14510596]
NPO30165	Pongamia pinnata	Species	Fabaceae	Eukaryota	n.a.	stem	n.a.	PMID[14510596]
NPO24476.1	Phellodendron amurense var. wilsonii	Varieties	Rutaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[14510598]
NPO1333	Maytenus chiapensis	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14738378]
NPO1333	Maytenus chiapensis	Species	Celastraceae	Eukaryota	n.a.	leaf	n.a.	PMID[14738378]
NPO27517	Crinum latifolium	Species	Amaryllidaceae	Eukaryota	n.a.	leaf	n.a.	PMID[15595606]
NPO17857	Leptogorgia alba	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[15844963]
NPO22471	Maytenus cuzcoina	Species	Celastraceae	Eukaryota	root bark;leaves	Huayllabamba-Urquillos, Province of Urabamba, Cusco (Peru); Parque Nacional El Imposible, El Salvador	n.a.	PMID[16038541]
NPO1333	Maytenus chiapensis	Species	Celastraceae	Eukaryota	root bark;leaves	Huayllabamba-Urquillos, Province of Urabamba, Cusco (Peru); Parque Nacional El Imposible, El Salvador	n.a.	PMID[16038541]
NPO12068	Firmiana simplex	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16124753]
NPO5635	Bauhinia purpurea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16562827]
NPO24639	Streptomyces filamentosus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17284073]
NPO5635	Bauhinia purpurea	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[17480099]
NPO5635	Bauhinia purpurea	Species	Fabaceae	Eukaryota	roots	Phitsanulok Province, Thailand	2004-MAY	PMID[17480099]
NPO8584	Schisandra arisanensis	Species	Schisandraceae	Eukaryota	fruits	n.a.	n.a.	PMID[19673515]
NPO10946	Pseudallescheria boydii	Species	Microascaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20509707]
NPO8584	Schisandra arisanensis	Species	Schisandraceae	Eukaryota	fruits	n.a.	n.a.	PMID[20536188]
NPO19556	Clathrina clathrus	Species	Clathrinidae	Eukaryota	n.a.	n.a.	n.a.	PMID[20590100]
NPO8087	Aglaia foveolata	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20939540]
NPO8087	Aglaia foveolata	Species	Meliaceae	Eukaryota	n.a.	stem	n.a.	PMID[20939540]
NPO8087	Aglaia foveolata	Species	Meliaceae	Eukaryota	n.a.	twig	n.a.	PMID[20939540]
NPO8087	Aglaia foveolata	Species	Meliaceae	Eukaryota	n.a.	fruit	n.a.	PMID[20939540]
NPO8087	Aglaia foveolata	Species	Meliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[20939540]
NPO4756	Mesua elegans	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20943395]
NPO31410	Cupania cinerea	Species	Sapindaceae	Eukaryota	n.a.	bark	n.a.	PMID[21438586]
NPO10224	Operculina turpethum	Species	Convolvulaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[21866900]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	fruit	n.a.	PMID[22396124]
NPO8087	Aglaia foveolata	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22817615]
NPO8584	Schisandra arisanensis	Species	Schisandraceae	Eukaryota	fruits	n.a.	n.a.	PMID[23265871]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23501116]
NPO546	Candida albicans	Species	Debaryomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23902158]
NPO10946	Pseudallescheria boydii	Species	Microascaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23964677]
NPO15315	Boswellia carterii	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24195447]
NPO30165	Pongamia pinnata	Species	Fabaceae	Eukaryota	dry stem	n.a.	n.a.	PMID[25466192]
NPO22471	Maytenus cuzcoina	Species	Celastraceae	Eukaryota	root bark	Urubamba, Cusco, Peru	n.a.	PMID[25927586]
NPO15315	Boswellia carterii	Species	Burseraceae	Eukaryota	Gum resin	n.a.	n.a.	PMID[26457560]
NPO8402	Thevetia peruviana	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26714048]
NPO40286	Phoradendron vernicosum	Species	Viscaceae	Eukaryota	Aerial Parts	n.a.	n.a.	PMID[29120172]
NPO30165	Pongamia pinnata	Species	Fabaceae	Eukaryota	Roots	n.a.	n.a.	PMID[29482940]
NPO5710	Michelia rajaniana	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3236012]
NPO46434	Cymbopogon jwarancusa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37714225]
NPO50863	Atraphaxis pyrifolia	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38398586]
NPO7127	Artemisia alba	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38538562]
NPO8402	Thevetia peruviana	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39027575]
NPO20288	Polytolypa hystricis	Species	Onygenaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8691217]
NPO22812	Acacia cambagei	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21530	Arnica viscosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22871	Aster alpinus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22711	Athanasia dregeana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16711	Baccharis solieri	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21822	Berberis crataegina	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22529	Calceolaria thyrsiflora	Species	Calceolariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18684	Calophyllum thwaitesii	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28627.1	Coptis trifolia subsp. groenlandica	Subspecies	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22599	Crataegus pontica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20015	Echinocystis lobata	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21101	Felicia amelloides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11064	Haemanthus toxicarius	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22650	Helenium quadridentatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21582	Manihot esculenta	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28078	Melaleuca decora	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21951	Paramignya griffithii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23952	Phlomoides medicinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8198	Podocarpus montanus	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20288	Polytolypa hystricis	Species	Onygenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22294	Pteris inaequalis	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20592	Rhodoglossum japonicum	Species	Gigartinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23025	Roccellaria mollis	Species	Roccellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8584	Schisandra arisanensis	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19139	Senecio polyodon	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15478	Senna sophera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21368	Tricholoma batschii	Species	Tricholomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22927	Xanthoparmelia pokornyi	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23353	[polyangium] brachysporum	Species	n.a.	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17857	Leptogorgia alba	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40286	Phoradendron vernicosum	Species	Viscaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4061	Trollius europaeus	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8087	Aglaia foveolata	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3651	Ajania achilleoides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26652	Soroseris hookeriana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO81	Erythrina orientalis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4442	Artemisia austriaca	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11244	Chrysolaena propinqua	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25530	Daphne blagayana	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9469	Digitalis obscura	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8378	Fagara heitzii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6557	Lotus villosus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4756	Mesua elegans	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5710	Michelia rajaniana	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5060	Onychopetalum amazonicum	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3215	Phora atra	Species	Phoridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO924	Russula subnigricans	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29440	Sarcomyxa serotina	Species	Tricholomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9318	Stevia serrata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12990	Umbelopsis vinacea	Species	Umbelopsidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28383	Vernonia tufnellae	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO30165	Pongamia pinnata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4757	Pinus montezumae	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27517	Crinum latifolium	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15315	Boswellia carterii	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12068	Firmiana simplex	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23989	Cyclamen neapolitanum	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8707.1	Pueraria montana var. lobata	Varieties	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11697	Cirsium setosum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3357	Alnus cordata	Species	Betulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4628	Aloe deltoideodonta	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5635	Bauhinia purpurea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4382	Elmerrillia papuana	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1490	Goldfussia yunnanensis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8807	Laurentia longiflora	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO809	Leitneria floridana	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9608	Lepraria citrina	Species	Stereocaulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8977	Notholaena aschenborniana	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9881	Petrosia hebes	Species	Petrosiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6828	Purpura aperta	Species	Muricidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25475	Syphonota geographica	Species	Aplysiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2455	Thermopsis mollis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22647	Araucaria araucana	Species	Araucariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8402	Thevetia peruviana	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12152	Nicotiana raimondii	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1333	Maytenus chiapensis	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22471	Maytenus cuzcoina	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO546	Candida albicans	Species	Debaryomycetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17674	Bishopanthus soliceps	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO50863	Atraphaxis pyrifolia	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24476.1	Phellodendron amurense var. wilsonii	Varieties	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15736	Liatris spicata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO819	Heliotropium olgae	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1296	Tichocarpus crinitus	Species	Tichocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7856	Streptomyces halstedii	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13459	Nitraria tangutorum	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO878	Hannoa undulata	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2480	Amoora rohituka	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10946	Pseudallescheria boydii	Species	Microascaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19556	Clathrina clathrus	Species	Clathrinidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10224	Operculina turpethum	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21582	Manihot esculenta	Species	Euphorbiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO21582	Manihot esculenta	Species	Euphorbiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO21582	Manihot esculenta	Species	Euphorbiaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO21582	Manihot esculenta	Species	Euphorbiaceae	Eukaryota	Tubers	n.a.		Database[FooDB]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15315	Boswellia carterii	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27517	Crinum latifolium	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24476.1	Phellodendron amurense var. wilsonii	Varieties	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO819	Heliotropium olgae	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30165	Pongamia pinnata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12068	Firmiana simplex	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21582	Manihot esculenta	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20453	Cayratia japonica	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13459	Nitraria tangutorum	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11697	Cirsium setosum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8584	Schisandra arisanensis	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22978	Morus tinctoria	Species	Sulidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19139	Senecio polyodon	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8198	Podocarpus montanus	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1792	Terminalia calamansanay	Species	Combretaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27517	Crinum latifolium	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12068	Firmiana simplex	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8707.1	Pueraria montana var. lobata	Varieties	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24476.1	Phellodendron amurense var. wilsonii	Varieties	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20453	Cayratia japonica	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11697	Cirsium setosum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15315	Boswellia carterii	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22978	Morus tinctoria	Species	Sulidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21582	Manihot esculenta	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15736	Liatris spicata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22294	Pteris inaequalis	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8584	Schisandra arisanensis	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19139	Senecio polyodon	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15478	Senna sophera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO819	Heliotropium olgae	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13459	Nitraria tangutorum	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO878	Hannoa undulata	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8198	Podocarpus montanus	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12068	Firmiana simplex	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15315	Boswellia carterii	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8198	Podocarpus montanus	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15736	Liatris spicata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8707.1	Pueraria montana var. lobata	Varieties	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO15315	Boswellia carterii	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO23706	Breea segeta	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11697	Cirsium setosum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28078	Melaleuca decora	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16711	Baccharis solieri	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12571	Monanthotaxis congoensis	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11127	Inulanthera calva	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22871	Aster alpinus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1490	Goldfussia yunnanensis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO9881	Petrosia hebes	Species	Petrosiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20592	Rhodoglossum japonicum	Species	Gigartinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4756	Mesua elegans	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22647	Araucaria araucana	Species	Araucariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10946	Pseudallescheria boydii	Species	Microascaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4628	Aloe deltoideodonta	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21582	Manihot esculenta	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4668	Sideritis flavovirens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20288	Polytolypa hystricis	Species	Onygenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8977	Notholaena aschenborniana	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15478	Senna sophera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22711	Athanasia dregeana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3357	Alnus cordata	Species	Betulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21530	Arnica viscosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28627.1	Coptis trifolia subsp. groenlandica	Subspecies	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22766	Lophanthus chinensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4372	Halimium halimifolium	Species	Cistaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24639	Streptomyces filamentosus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO2455	Thermopsis mollis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6828	Purpura aperta	Species	Muricidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9608	Lepraria citrina	Species	Stereocaulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23025	Roccellaria mollis	Species	Roccellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4757	Pinus montezumae	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO809	Leitneria floridana	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28383	Vernonia tufnellae	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22927	Xanthoparmelia pokornyi	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8807	Laurentia longiflora	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO22471	Maytenus cuzcoina	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4382	Elmerrillia papuana	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO11697	Cirsium setosum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22812	Acacia cambagei	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10661	Senecio fulgens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15875	Scolopia chinensis	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11244	Chrysolaena propinqua	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19139	Senecio polyodon	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22599	Crataegus pontica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23952	Phlomoides medicinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25475	Syphonota geographica	Species	Aplysiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8584	Schisandra arisanensis	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26652	Soroseris hookeriana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7674	Tragopogon orientalis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22090	Aframomum alboviolaceum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21368	Tricholoma batschii	Species	Tricholomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7856	Streptomyces halstedii	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO5515	Cephalocroton cordofanus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2480	Amoora rohituka	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO12990	Umbelopsis vinacea	Species	Umbelopsidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3651	Ajania achilleoides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8378	Fagara heitzii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO23353	[polyangium] brachysporum	Species	n.a.	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO22529	Calceolaria thyrsiflora	Species	Calceolariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7294	Cunninghamella echinulata	Species	Cunninghamellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1792	Terminalia calamansanay	Species	Combretaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20015	Echinocystis lobata	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12068	Firmiana simplex	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22294	Pteris inaequalis	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6557	Lotus villosus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10224	Operculina turpethum	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5635	Bauhinia purpurea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22650	Helenium quadridentatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1296	Tichocarpus crinitus	Species	Tichocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5060	Onychopetalum amazonicum	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13374	Primula grandiflora	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20801	Antrodia sinuosa	Species	Fomitopsidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17857	Leptogorgia alba	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15315	Boswellia carterii	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15736	Liatris spicata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21822	Berberis crataegina	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2633	Baccharis minutiflora	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8198	Podocarpus montanus	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7011	Chamomilla recutita	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO19556	Clathrina clathrus	Species	Clathrinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18684	Calophyllum thwaitesii	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9469	Digitalis obscura	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27517	Crinum latifolium	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9714	Symphyopappus compressus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11064	Haemanthus toxicarius	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23989	Cyclamen neapolitanum	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25530	Daphne blagayana	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21101	Felicia amelloides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4061	Trollius europaeus	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO878	Hannoa undulata	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1333	Maytenus chiapensis	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13459	Nitraria tangutorum	Species	Nitrariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12097	Prumnopitys ferruginea	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29440	Sarcomyxa serotina	Species	Tricholomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10009	Oxylobus arbutifolius	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO21951	Paramignya griffithii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4442	Artemisia austriaca	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22978	Morus tinctoria	Species	Sulidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO81	Erythrina orientalis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9750	Dysoxylum malabaricum	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26656	Heliotropium hirsutissimum	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3215	Phora atra	Species	Phoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO546	Candida albicans	Species	Debaryomycetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8402	Thevetia peruviana	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8707.1	Pueraria montana var. lobata	Varieties	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO819	Heliotropium olgae	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12152	Nicotiana raimondii	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5710	Michelia rajaniana	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1288	Phora scalaris	Species	Phoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7127	Artemisia alba	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2076	Coffea bengalensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9830	Arum maximum	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9944	Salisaeta longa	Species	Rhodothermaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO1572.1	Artemisia dracunculus var. glauca	Varieties	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20453	Cayratia japonica	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8087	Aglaia foveolata	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9318	Stevia serrata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5348	Colletotrichum acutatum	Species	Glomerellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO924	Russula subnigricans	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13751	Eupatorium leptophyllum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9045	Aegiceras majus	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6338	Chilo auricilius	Species	Crambidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13489	Mahonia nepalensis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO12482	Strobilomyces floccopus	Species	Boletaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17136	Centaurea coronopifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17674	Bishopanthus soliceps	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO16555	Acanthoscelides obtectus	Species	Chrysomelidae	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
NPO46434	Cymbopogon jwarancusa	Hydroalcoholic extract	n.a.	0.88	n.a.	n.a.	%	PMID[37714225]
NPO50863	Atraphaxis pyrifolia	Hexane extract	n.a.	10.12	n.a.	n.a.	%	PMID[38398586]
NPO8402	Thevetia peruviana	n.a.	Bark	2.06	n.a.	n.a.	%	PMID[39027575]

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
CD	1
Inhibition	2
EC50	3
Efficacy	1
IC50	20
ED50	1
Activity	1
CC50	9

Activity Type	# Activity
Individual protein	6
Cell line	27
Organism	3
Non-molecular	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT745	Individual protein	G-protein coupled bile acid receptor 1	Homo sapiens	EC50	>	10000.0	nM	PMID[19911773]
NPT745	Individual protein	G-protein coupled bile acid receptor 1	Homo sapiens	Efficacy	=	0.0	%	PMID[19911773]
NPT540	Individual protein	Bile acid receptor FXR	Homo sapiens	EC50	=	0.0	nM	PMID[19911773]
NPT741	Individual protein	Tyrosinase	Homo sapiens	Inhibition	=	-2.4	%	PMID[14510598]
NPT459	Individual protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	=	2.1	ug.mL-1	PMID[19515569]
NPT440	Individual protein	Quinone oxidoreductase	Mus musculus	CD	>	10.0	ug ml-1	PMID[14510596]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT319	Cell line	B16	Mus musculus	ED50	=	0.35	uM	PMID[12027734]
NPT319	Cell line	B16	Mus musculus	IC50	=	25400.0	nM	PMID[12027734]
NPT165	Cell line	HeLa	Homo sapiens	IC50	>	10.0	ug.mL-1	PMID[16038541]
NPT1171	Cell line	HEp-2	Homo sapiens	IC50	>	10.0	ug.mL-1	PMID[16038541]
NPT189	Cell line	Vero	Chlorocebus aethiops	IC50	>	10.0	ug.mL-1	PMID[16038541]
NPT113	Cell line	RAW264.7	Mus musculus	IC50	>	400.0	nM	PMID[20192236]
NPT839	Cell line	L6	Rattus norvegicus	IC50	>	90000.0	nM	PMID[21438586]
NPT113	Cell line	RAW264.7	Mus musculus	IC50	=	38500.0	nM	PMID[24909081]
NPT113	Cell line	RAW264.7	Mus musculus	Activity	=	89.6	%	PMID[24909081]
NPT165	Cell line	HeLa	Homo sapiens	IC50	>	500000.0	nM	PMID[29120172]
NPT2245	Cell line	SiHa	Homo sapiens	IC50	>	500000.0	nM	PMID[29120172]
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	500000.0	nM	PMID[29120172]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	>	500000.0	nM	PMID[29120172]
NPT90	Cell line	DU-145	Homo sapiens	IC50	>	500000.0	nM	PMID[29120172]
NPT91	Cell line	KB	Homo sapiens	IC50	>	500000.0	nM	PMID[29120172]
NPT1171	Cell line	HEp-2	Homo sapiens	IC50	>	500000.0	nM	PMID[29120172]
NPT189	Cell line	Vero	Chlorocebus aethiops	IC50	>	500000.0	nM	PMID[29120172]
NPT71	Cell line	HEK293	Homo sapiens	IC50	>	500000.0	nM	PMID[29120172]
NPT2245	Cell line	SiHa	Homo sapiens	CC50	>	500000.0	nM	PMID[29120172]
NPT165	Cell line	HeLa	Homo sapiens	CC50	>	500000.0	nM	PMID[29120172]
NPT83	Cell line	MCF7	Homo sapiens	CC50	>	500000.0	nM	PMID[29120172]
NPT82	Cell line	MDA-MB-231	Homo sapiens	CC50	>	500000.0	nM	PMID[29120172]
NPT90	Cell line	DU-145	Homo sapiens	CC50	>	500000.0	nM	PMID[29120172]
NPT91	Cell line	KB	Homo sapiens	CC50	>	500000.0	nM	PMID[29120172]
NPT1171	Cell line	HEp-2	Homo sapiens	CC50	>	500000.0	nM	PMID[29120172]
NPT189	Cell line	Vero	Chlorocebus aethiops	CC50	>	500000.0	nM	PMID[29120172]
NPT71	Cell line	HEK293	Homo sapiens	CC50	>	500000.0	nM	PMID[29120172]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	>	90000.0	nM	PMID[21438586]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	77000.0	nM	PMID[24079775]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	38800.0	nM	PMID[24909081]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Inhibition	<	50.0	%	PMID[25927586]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	4700.0	nM	PMID[21438586]

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 NPC43300 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	29758
0.1-0.2	17879
0.2-0.3	1763
0.3-0.4	316
0.4-0.5	84
0.5-0.6	36
0.6-0.7	14
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
0.8571	High Similarity	NPC159497
0.8235	Intermediate Similarity	NPC103754
0.7647	Intermediate Similarity	NPC604288
0.7358	Intermediate Similarity	NPC201459
0.7222	Intermediate Similarity	NPC63020
0.6909	Remote Similarity	NPC475726
0.6786	Remote Similarity	NPC472740
0.6607	Remote Similarity	NPC108131
0.6491	Remote Similarity	NPC474484
0.6429	Remote Similarity	NPC57469
0.6379	Remote Similarity	NPC175410
0.6167	Remote Similarity	NPC475700
0.614	Remote Similarity	NPC305835
0.6111	Remote Similarity	NPC192638
0.6111	Remote Similarity	NPC25511
0.6111	Remote Similarity	NPC600137
0.6071	Remote Similarity	NPC293803
0.6	Remote Similarity	NPC472738
0.6	Remote Similarity	NPC472739
0.5902	Remote Similarity	NPC4643
0.5902	Remote Similarity	NPC292553
0.5833	Remote Similarity	NPC192744
0.5763	Remote Similarity	NPC91665
0.5738	Remote Similarity	NPC611062
0.5714	Remote Similarity	NPC102708
0.5636	Remote Similarity	NPC35652
0.5593	Remote Similarity	NPC269396
0.5556	Remote Similarity	NPC483719
0.5397	Remote Similarity	NPC478917
0.5385	Remote Similarity	NPC221421
0.537	Remote Similarity	NPC473225
0.5345	Remote Similarity	NPC197701
0.5323	Remote Similarity	NPC472743
0.5323	Remote Similarity	NPC474482
0.5303	Remote Similarity	NPC206878
0.5263	Remote Similarity	NPC80297
0.5263	Remote Similarity	NPC475727
0.5263	Remote Similarity	NPC116119
0.5254	Remote Similarity	NPC248830
0.5254	Remote Similarity	NPC212241
0.5254	Remote Similarity	NPC285982
0.5246	Remote Similarity	NPC145143
0.5161	Remote Similarity	NPC474233
0.5156	Remote Similarity	NPC473742
0.5152	Remote Similarity	NPC601275
0.5147	Remote Similarity	NPC475416
0.5147	Remote Similarity	NPC483465
0.5085	Remote Similarity	NPC202540
0.5082	Remote Similarity	NPC23884
0.5082	Remote Similarity	NPC74595
0.5082	Remote Similarity	NPC215843
0.5082	Remote Similarity	NPC264665
0.5079	Remote Similarity	NPC471900
0.5077	Remote Similarity	NPC471901
0.5072	Remote Similarity	NPC483464

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC43300 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7495
0.1-0.2	1584
0.2-0.3	69
0.3-0.4	2
0.4-0.5	0
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