NPASS Compound

Natural Product: NPC158059

Natural Product ID	NPC158059
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Pomolic Acid
IUPAC Name	(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms	Pomolic Acid
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL486986
PubChem CID	382831
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 82 86 0 0 0 0 0 0 0 0999 V2000 6.4339 -0.3607 -0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 -1.0288 -0.5893 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5821 -1.8298 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 -1.5690 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 -0.1003 0.4306 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1073 0.1679 -0.9749 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4738 -0.1363 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 1.1738 -1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4183 -0.6937 -2.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 1.5917 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 1.4854 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 1.1220 0.0032 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2447 -0.0548 0.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7407 -0.2384 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 -0.4961 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 -0.0578 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 0.7967 -0.1671 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1060 0.2880 -1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 2.0470 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 2.0077 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 0.7635 0.8500 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9511 -0.4679 1.0034 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3611 -1.6909 0.2815 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5581 -2.9068 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 -2.2247 -0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 -1.6593 -0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3634 -1.7096 -2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5397 -0.5118 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 0.7503 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 1.0159 2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8707 1.0867 2.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 1.1764 3.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 2.3551 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 0.6677 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 0.5341 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 -1.7844 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 -1.7260 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6555 -2.9480 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 -1.8377 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 -2.2505 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -0.4762 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 1.6438 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 0.9204 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 1.8766 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 -1.7911 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3609 -0.5443 -3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 -0.2673 -3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 1.8200 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0331 2.3349 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 0.5922 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 2.4043 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 -0.9361 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 0.7384 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 -0.9961 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -1.1572 2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 0.1239 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -0.5760 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 1.1449 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 2.2719 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 2.9785 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 2.2861 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 2.8402 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1381 -0.7580 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -3.0758 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 -3.7719 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 -2.6545 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -2.5913 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2655 -2.5664 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -1.9882 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 -0.7122 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 -2.4430 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3145 -0.5583 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0685 -0.7275 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4813 1.5901 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 0.8910 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 0.9128 4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 2.4303 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 3.2340 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 2.3805 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 1.6662 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 0.1327 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 0.6313 2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 6 23 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 21 30 1 1 30 31 2 0 30 32 1 0 12 33 1 1 5 34 1 1 7 2 1 0 17 12 1 0 29 21 1 0 13 5 1 0 22 16 1 0 1 35 1 0 2 36 1 6 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 6 41 1 6 8 42 1 0 8 43 1 0 8 44 1 0 9 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 10 49 1 0 11 50 1 0 11 51 1 0 13 52 1 6 14 53 1 0 14 54 1 0 15 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 22 63 1 1 24 64 1 0 24 65 1 0 24 66 1 0 25 67 1 0 26 68 1 1 27 69 1 0 27 70 1 0 27 71 1 0 28 72 1 0 28 73 1 0 29 74 1 0 29 75 1 0 32 76 1 0 33 77 1 0 33 78 1 0 33 79 1 0 34 80 1 0 34 81 1 0 34 82 1 0 M END

Standard InCHIKey	ZZTYPLSBNNGEIS-OPAXANQDSA-N
Standard InCHI	InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1
SMILES	O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	472.36	Volume:	514.542 ? Van der Waals volume.
Dense:	0.918	LogP:	3.535 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.159 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.035 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	27.0
TPSA:	77.76 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	3.0	Rings:	5.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.397	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.864	Fsp³:	0.9
MCE-18:	108.07 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.624	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.06 ? 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:	0.344	Promiscuous compounds:	0.066

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.529	MDCK Permeability:	-5.099
Pgp-inhibitor:	0.0	Pgp-substrate:	0.051
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):	0.004
20% Bioavailability (F20%):	0.601	30% Bioavailability (F30%):	0.091
50% Bioavailability (F50%):	0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.202	MRP1:	0.997
Plasma Protein Binding (PPB):	92.793%	Volume Distribution (VD):	-0.463
Fu:	6.895% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.856	BCRP inhibitor:	0.003
BSEP inhibitor:	0.785

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.451	CYP2C19-substrate:	0.011
CYP2C9-inhibitor:	0.767	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.193	CYP3A4-substrate:	0.732
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.242
HLM stability:	0.021 ? 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):

3.906

Half-life (T1/2):

0.91

ADMET: Toxicity

hERG Blockers:	0.025	hERG Blockers (10um):	0.055
Human Hepatotoxicity (H-HT):	0.675	Drug-induced Liver Injury (DILI):	0.481
AMES Toxicity:	0.364	Rat Oral Acute Toxicity:	0.505
Maximum Recommended Daily Dose:	0.551	Skin Sensitization:	0.963
Carcinogencity:	0.93	Eye Corrosion:	0.032
Eye Irritation:	0.639	Respiratory Toxicity:	0.949
Drug-induced Neurotoxicity:	0.113	Ototoxicity:	0.605
Hematotoxicity:	0.401	Drug-induced Nephrotoxicity:	0.95
Genotoxicity:	0.915	RPMI-8226 Immunitoxicity:	0.044
A549 Cytotoxicity:	0.362	Hek293 Cytotoxicity:	0.249
BCF:	0.962 ? 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:	3.569 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.135 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.446 ? 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
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[ 17560738]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/BF02675902]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11816-015-0350-y]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.indcrop.2015.01.015]
NPO3595	Euscaphis japonica	Species	Staphyleaceae	Eukaryota	n.a.	twig	n.a.	DOI[10.1021/np1003593]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1055/s-2008-1074888]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1248/cpb.30.4088]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10353265]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10553679]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11720520]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[12055308]
NPO9096	Scutellaria lateriflora	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12713409]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15070765]
NPO28035	Streptomyces fumanus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15730262]
NPO13968	Garcinia scortechinii	Species	Clusiaceae	Eukaryota	fruits	n.a.	n.a.	PMID[16038540]
NPO14358	Rhodobacter sphaeroides	Species	Rhodobacteraceae	Bacteria	n.a.	n.a.	n.a.	PMID[1612412]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[16309325]
NPO28391	Euonymus nanoides	Species	Celastraceae	Eukaryota	n.a.	seed	n.a.	PMID[16462067]
NPO22364	Weigela subsessilis	Species	Caprifoliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[16595930]
NPO22364	Weigela subsessilis	Species	Caprifoliaceae	Eukaryota	n.a.	stem	n.a.	PMID[16595930]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	Seoul, Korea	2000-Jun	PMID[16643034]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[17520525]
NPO5158	Cecropia pachystachya	Species	Urticaceae	Eukaryota	n.a.	leaf	n.a.	PMID[18260049]
NPO28528	Bridelia ferruginea	Species	Phyllanthaceae	Eukaryota	roots	Gabon	1987	PMID[18327911]
NPO28528	Bridelia ferruginea	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18327911]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	fruit	n.a.	n.a.	PMID[18505286]
NPO8068	Blumea mollis	Species	Asteraceae	Eukaryota	n.a.	leaf	n.a.	PMID[18566831]
NPO29554	Diospyros kaki	Species	Ebenaceae	Eukaryota	leaves	n.a.	n.a.	PMID[18798681]
NPO14162	Chlorophytum borivilianum	Species	Asparagaceae	Eukaryota	roots	n.a.	n.a.	PMID[19128156]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19276083]
NPO9096	Scutellaria lateriflora	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19555121]
NPO9096	Scutellaria lateriflora	Species	Lamiaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[19555121]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	fruit	n.a.	n.a.	PMID[19650637]
NPO7016	Gardenia tubifera	Species	Rubiaceae	Eukaryota	exudate	n.a.	n.a.	PMID[20028108]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20448045]
NPO10946	Pseudallescheria boydii	Species	Microascaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20509707]
NPO28217	Septoria pistaciarum	Species	Mycosphaerellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20550123]
NPO12357	Lycopus europaeus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20674349]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20843794]
NPO3595	Euscaphis japonica	Species	Staphyleaceae	Eukaryota	Twigs	Yangming mountain, Taiwan	2008-APR	PMID[20873721]
NPO11492	Kopsia grandifolia	Species	Apocynaceae	Eukaryota	n.a.	stem	n.a.	PMID[21428274]
NPO11492	Kopsia grandifolia	Species	Apocynaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21428274]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22194604]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	leaves	n.a.	n.a.	PMID[22272932]
NPO28217	Septoria pistaciarum	Species	Mycosphaerellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22530813]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22966846]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	fruits	n.a.	n.a.	PMID[23305920]
NPO10946	Pseudallescheria boydii	Species	Microascaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23964677]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24516143]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25028392]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25320841]
NPO9096	Scutellaria lateriflora	Species	Lamiaceae	Eukaryota	aerial part	n.a.	n.a.	PMID[25442304]
NPO1795	Fragaria vesca	Species	Rosaceae	Eukaryota	n.a.	fruit	n.a.	PMID[26169681]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26466957]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26774486]
NPO28528	Bridelia ferruginea	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26938998]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26996316]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[27242221]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[27807341]
NPO13017	Nauclea latifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31429278]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32141747]
NPO29554	Diospyros kaki	Species	Ebenaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[3430165]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37770099]
NPO3595	Euscaphis japonica	Species	Staphyleaceae	Eukaryota	n.a.	pericarp	n.a.	PMID[4421158]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[5583807]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[8917504]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[97292]
NPO9467	Rosa woodsii	Species	Rosaceae	Eukaryota	n.a.	leaf	n.a.	PMID[9748372]
NPO16124	Hyptis capitata	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[9748372]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14358	Rhodobacter sphaeroides	Species	Rhodobacteraceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28035	Streptomyces fumanus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3595	Euscaphis japonica	Species	Staphyleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25776	Buddleja scordioides	Species	Scrophulariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26254	Fagus crenata	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26412	Streptomyces tauricus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3465	Aconitum leucostomum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13467	Anarsia lineatella	Species	Gelechiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14057	Apollonias barbujana	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4004	Aquilegia ecalcarata	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10550	Artemisia hanseniana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8068	Blumea mollis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13766	Ceanothus velutinus	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14162	Chlorophytum borivilianum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12509	Dipterocarpus dyeri	Species	Dipterocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1795	Fragaria vesca	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13968	Garcinia scortechinii	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7016	Gardenia tubifera	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13014	Ipomoea cairica	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16703	Isodon lophanthoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11492	Kopsia grandifolia	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO205	Lasianthus fordii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11998	Ledebouria socialis	Species	Hyacinthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12357	Lycopus europaeus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO746	Panax innovans	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5191	Penicillium cinerascens	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4671	Persea mexicana	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8892	Sordaria araneosa	Species	Sordariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13524	Pyrola japonica	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28614	Zieria smithii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16765	Knoxia valerianoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28696	Rhaponticum uniflorum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27959	Codonocarpus australis	Species	Gyrostemonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12450	Cneorum pulverulentum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28704	Agaricus hortensis	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9096	Scutellaria lateriflora	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3287	Hymenoxys scaposa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28481	Cerbera dilatata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28509	Achillea clypeolata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16669	Diospyros verrucosa	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28528	Bridelia ferruginea	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28334	Pyrola decorata	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16124	Hyptis capitata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9467	Rosa woodsii	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10946	Pseudallescheria boydii	Species	Microascaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28596	Streptomyces lavendofoliae	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28656	Lactobacillus casei	Species	Lactobacillaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29554	Diospyros kaki	Species	Ebenaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13014	Ipomoea cairica	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28696	Rhaponticum uniflorum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13524	Pyrola japonica	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3595	Euscaphis japonica	Species	Staphyleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28576	Berberis julianae	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12357	Lycopus europaeus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28334	Pyrola decorata	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1795	Fragaria vesca	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13524	Pyrola japonica	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28696	Rhaponticum uniflorum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13014	Ipomoea cairica	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12357	Lycopus europaeus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3595	Euscaphis japonica	Species	Staphyleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3465	Aconitum leucostomum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16703	Isodon lophanthoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12450	Cneorum pulverulentum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1795	Fragaria vesca	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28576	Berberis julianae	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28334	Pyrola decorata	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4004	Aquilegia ecalcarata	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13968	Garcinia scortechinii	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16765	Knoxia valerianoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28576	Berberis julianae	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13524	Pyrola japonica	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28334	Pyrola decorata	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13014	Ipomoea cairica	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28696	Rhaponticum uniflorum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3465	Aconitum leucostomum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16765	Knoxia valerianoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO22699	Echinops setifer	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4163	Echinopsis latifolius	Species	Cactaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO13524	Pyrola japonica	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28696	Rhaponticum uniflorum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5191	Penicillium cinerascens	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4671	Persea mexicana	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28509	Achillea clypeolata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11492	Kopsia grandifolia	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13017	Nauclea latifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28161	Stephania sutchuenensis	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28691	Streptomyces odorifer	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO27867	Turbo argyrostoma	Species	Turbinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8892	Sordaria araneosa	Species	Sordariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14358	Rhodobacter sphaeroides	Species	Rhodobacteraceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO28481	Cerbera dilatata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10946	Pseudallescheria boydii	Species	Microascaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11441	Barbacenia flava	Species	Velloziaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13968	Garcinia scortechinii	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9096	Scutellaria lateriflora	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13766	Ceanothus velutinus	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28576	Berberis julianae	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20395	Athanasia crithmifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28053	Quercus serrata	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29353	Benzoin praecox	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO28528	Bridelia ferruginea	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28334	Pyrola decorata	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28391	Euonymus nanoides	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28374	Pleogyne cunninghami	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4004	Aquilegia ecalcarata	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28073	Crateva nurvala	Species	Capparaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28200	Unonopsis glaucopetala	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1795	Fragaria vesca	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28217	Septoria pistaciarum	Species	Mycosphaerellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16669	Diospyros verrucosa	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28704	Agaricus hortensis	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28131	Polygala amara	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14057	Apollonias barbujana	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16703	Isodon lophanthoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27943	Cardamine pinnata	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29115	Rhinella arenarum	Species	Bufonidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27959	Codonocarpus australis	Species	Gyrostemonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5158	Cecropia pachystachya	Species	Urticaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28035	Streptomyces fumanus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO11998	Ledebouria socialis	Species	Hyacinthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO746	Panax innovans	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12357	Lycopus europaeus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28633	Bystropogon origanifolius	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10550	Artemisia hanseniana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3465	Aconitum leucostomum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13467	Anarsia lineatella	Species	Gelechiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14162	Chlorophytum borivilianum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12509	Dipterocarpus dyeri	Species	Dipterocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13014	Ipomoea cairica	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6331	Jacobaea subalpina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12450	Cneorum pulverulentum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO7016	Gardenia tubifera	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO205	Lasianthus fordii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22364	Weigela subsessilis	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8068	Blumea mollis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28656	Lactobacillus casei	Species	Lactobacillaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO28303	Pleogyne cunninghamii	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27990	Schizonepeta multifida	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16124	Hyptis capitata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3595	Euscaphis japonica	Species	Staphyleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28614	Zieria smithii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28596	Streptomyces lavendofoliae	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO28670	Mortierella elongata	Species	Mortierellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25704	Tetraneuris acaulis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28269	Rubus rosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26254	Fagus crenata	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25776	Buddleja scordioides	Species	Scrophulariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13524	Pyrola japonica	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26412	Streptomyces tauricus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO3287	Hymenoxys scaposa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16765	Knoxia valerianoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9467	Rosa woodsii	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28696	Rhaponticum uniflorum	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	11
Inhibition	3
EC50	3
Activity	9
GI50	53
EC	1
MIC	1
MBC	1
Ratio	1
CI	1

Activity Type	# Activity
Individual protein	5
Cell line	72
Organism	6
Unchecked	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	3900.0	nM	PMID[18798681]
NPT5212	Individual protein	Sentrin-specific protease 1	Homo sapiens	Inhibition	>	100.0	%	PMID[35500202]
NPT5212	Individual protein	Sentrin-specific protease 1	Homo sapiens	IC50	=	5100.0	nM	PMID[35500202]
NPT5212	Individual protein	Sentrin-specific protease 1	Homo sapiens	Inhibition	n.a.	n.a.	%	PMID[35500202]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT759	Cell line	H9	Homo sapiens	EC50	=	1.4	ug.mL-1	PMID[9748372]
NPT759	Cell line	H9	Homo sapiens	EC50	=	3000.0	nM	PMID[11141100]
NPT81	Cell line	A549	Homo sapiens	IC50	=	17220.0	nM	PMID[20176479]
NPT146	Cell line	SK-OV-3	Homo sapiens	IC50	=	13950.0	nM	PMID[20176479]
NPT147	Cell line	SK-MEL-2	Homo sapiens	IC50	=	19160.0	nM	PMID[20176479]
NPT148	Cell line	HCT-15	Homo sapiens	IC50	=	13720.0	nM	PMID[20176479]
NPT83	Cell line	MCF7	Homo sapiens	Activity	=	79.0	%	PMID[20873721]
NPT397	Cell line	NCI-H460	Homo sapiens	Activity	=	82.0	%	PMID[20873721]
NPT139	Cell line	HT-29	Homo sapiens	Activity	=	91.0	%	PMID[20873721]
NPT404	Cell line	CCRF-CEM	Homo sapiens	Activity	=	92.0	%	PMID[20873721]
NPT367	Cell line	MDA-N	Homo sapiens	GI50	n.a.	16330.52	nM	PubChem BioAssay data set
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	13645.83	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	18706.82	nM	PubChem BioAssay data set
NPT369	Cell line	ACHN	Homo sapiens	GI50	n.a.	16519.62	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	11297.96	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	4446.31	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	4345.1	nM	PubChem BioAssay data set
NPT90	Cell line	DU-145	Homo sapiens	GI50	n.a.	8974.29	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	3250.87	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	12331.05	nM	PubChem BioAssay data set
NPT376	Cell line	A498	Homo sapiens	GI50	n.a.	18967.06	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	6486.34	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	18578.04	nM	PubChem BioAssay data set
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	n.a.	4864.07	nM	PubChem BioAssay data set
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	15488.17	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	14125.38	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	17701.09	nM	PubChem BioAssay data set
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	n.a.	20183.66	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	15667.51	nM	PubChem BioAssay data set
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	n.a.	8790.23	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	14454.4	nM	PubChem BioAssay data set
NPT385	Cell line	SR	Homo sapiens	GI50	n.a.	13867.56	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	21928.05	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	13867.56	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	12416.52	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	2978.52	nM	PubChem BioAssay data set
NPT389	Cell line	RPMI-8226	Homo sapiens	GI50	n.a.	16255.49	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	16826.74	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	15739.83	nM	PubChem BioAssay data set
NPT457	Cell line	BT-549	Homo sapiens	GI50	n.a.	14387.99	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	17100.15	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	17218.69	nM	PubChem BioAssay data set
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	n.a.	14996.85	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	13489.63	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	10616.96	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	12246.16	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	17139.57	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	18323.14	nM	PubChem BioAssay data set
NPT83	Cell line	MCF7	Homo sapiens	GI50	n.a.	19952.62	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	n.a.	17947.34	nM	PubChem BioAssay data set
NPT396	Cell line	T47D	Homo sapiens	GI50	n.a.	16368.17	nM	PubChem BioAssay data set
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	n.a.	5407.54	nM	PubChem BioAssay data set
NPT398	Cell line	UACC-62	Homo sapiens	GI50	n.a.	3491.4	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	13963.68	nM	PubChem BioAssay data set
NPT400	Cell line	MDA-MB-435	Homo sapiens	GI50	n.a.	15452.54	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	16519.62	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	3221.07	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	5382.7	nM	PubChem BioAssay data set
NPT402	Cell line	Hs-578T	Homo sapiens	GI50	n.a.	3515.6	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	5420.01	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	10256.52	nM	PubChem BioAssay data set
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	n.a.	13614.45	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	16443.72	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	IC50	=	3690.0	nM	PMID[35500202]
NPT146	Cell line	SK-OV-3	Homo sapiens	IC50	=	51550.0	nM	PMID[35500202]
NPT146	Cell line	SK-OV-3	Homo sapiens	Activity	>	25.0	%	PMID[35500202]
NPT146	Cell line	SK-OV-3	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[35500202]
NPT993	Cell line	Hepatocyte	Mus musculus	Activity	=	0.1	%	PMID[29353722]
NPT146	Cell line	SK-OV-3	Homo sapiens	CI	=	0.23	n.a.	PMID[35500202]
NPT1122	Organism	Haemophilus influenzae	Haemophilus influenzae	MIC	=	18.8	ug.mL-1	PMID[31429278]
NPT1122	Organism	Haemophilus influenzae	Haemophilus influenzae	MBC	=	50.0	ug ml-1	PMID[31429278]
NPT1122	Organism	Haemophilus influenzae	Haemophilus influenzae	Ratio	=	2.7	n.a.	PMID[31429278]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	20.0	nM	PMID[34731765]
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC	=	2.11	mM	PMID[28231520]
NPT27675	Cell line	NRK-52E	Rattus norvegicus	EC50	=	14.2	nM	PMID[32141747]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	48900.0	nM	PMID[11141100]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	23.3	ug.mL-1	PMID[9748372]
NPT20950	Cell line	Erythrocyte	n.a.	Activity	=	0.101	mg/ml	PMID[28094185]
NPT20950	Cell line	Erythrocyte	n.a.	Activity	=	0.157	mg/ml	PMID[28094185]

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 NPC158059 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	21278
0.1-0.2	23753
0.2-0.3	3651
0.3-0.4	777
0.4-0.5	248
0.5-0.6	79
0.6-0.7	34
0.7-0.8	0
0.8-0.85	2
0.85-0.9	4
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC202728
0.871	High Similarity	NPC136697
0.8571	High Similarity	NPC191412
0.8571	High Similarity	NPC114159
0.8571	High Similarity	NPC6818
0.8308	Intermediate Similarity	NPC187933
0.8	Intermediate Similarity	NPC118519
0.7846	Intermediate Similarity	NPC259733
0.7846	Intermediate Similarity	NPC158371
0.7846	Intermediate Similarity	NPC207922
0.75	Intermediate Similarity	NPC157113
0.7463	Intermediate Similarity	NPC132824
0.7353	Intermediate Similarity	NPC137072
0.7353	Intermediate Similarity	NPC148964
0.7324	Intermediate Similarity	NPC54909
0.7273	Intermediate Similarity	NPC51700
0.7273	Intermediate Similarity	NPC88716
0.7273	Intermediate Similarity	NPC68160
0.7206	Intermediate Similarity	NPC247139
0.7121	Intermediate Similarity	NPC480946
0.7121	Intermediate Similarity	NPC187722
0.7121	Intermediate Similarity	NPC130577
0.7121	Intermediate Similarity	NPC142415
0.7121	Intermediate Similarity	NPC102683
0.7101	Intermediate Similarity	NPC62516
0.7059	Intermediate Similarity	NPC256247
0.7059	Intermediate Similarity	NPC293564
0.7042	Intermediate Similarity	NPC603658
0.7015	Intermediate Similarity	NPC182797
0.7015	Intermediate Similarity	NPC52169
0.7015	Intermediate Similarity	NPC488562
0.6957	Remote Similarity	NPC35239
0.6857	Remote Similarity	NPC118964
0.6849	Remote Similarity	NPC96693
0.6849	Remote Similarity	NPC233012
0.6761	Remote Similarity	NPC284865
0.6667	Remote Similarity	NPC235053
0.6528	Remote Similarity	NPC116457
0.6522	Remote Similarity	NPC606443
0.6377	Remote Similarity	NPC274330
0.6301	Remote Similarity	NPC147232
0.6286	Remote Similarity	NPC171203
0.6286	Remote Similarity	NPC307426
0.6286	Remote Similarity	NPC98442
0.6286	Remote Similarity	NPC242468
0.6232	Remote Similarity	NPC477872
0.6197	Remote Similarity	NPC61543
0.6197	Remote Similarity	NPC293048
0.6197	Remote Similarity	NPC225585
0.6184	Remote Similarity	NPC327179
0.6143	Remote Similarity	NPC198664
0.6111	Remote Similarity	NPC228784
0.6111	Remote Similarity	NPC324341
0.6111	Remote Similarity	NPC601810
0.6056	Remote Similarity	NPC7260
0.6056	Remote Similarity	NPC270768
0.6056	Remote Similarity	NPC59263
0.6056	Remote Similarity	NPC210037
0.6056	Remote Similarity	NPC210106
0.6056	Remote Similarity	NPC229281
0.6056	Remote Similarity	NPC120968
0.6056	Remote Similarity	NPC121798
0.6056	Remote Similarity	NPC234346
0.6056	Remote Similarity	NPC227467
0.6056	Remote Similarity	NPC273621
0.5949	Remote Similarity	NPC600756
0.589	Remote Similarity	NPC298554
0.5833	Remote Similarity	NPC112866
0.5753	Remote Similarity	NPC71074
0.5753	Remote Similarity	NPC37221
0.5753	Remote Similarity	NPC605937
0.5733	Remote Similarity	NPC127689
0.5733	Remote Similarity	NPC130520
0.5694	Remote Similarity	NPC610937
0.5667	Remote Similarity	NPC482049
0.5667	Remote Similarity	NPC482050
0.5658	Remote Similarity	NPC174663
0.5625	Remote Similarity	NPC603645
0.5618	Remote Similarity	NPC482052
0.5616	Remote Similarity	NPC64872
0.5616	Remote Similarity	NPC84319
0.5616	Remote Similarity	NPC25906
0.5616	Remote Similarity	NPC52021
0.5616	Remote Similarity	NPC195019
0.5616	Remote Similarity	NPC599947
0.56	Remote Similarity	NPC263393
0.56	Remote Similarity	NPC60692
0.5556	Remote Similarity	NPC25491
0.5541	Remote Similarity	NPC18872
0.5541	Remote Similarity	NPC290614
0.5541	Remote Similarity	NPC472149
0.5513	Remote Similarity	NPC474727
0.5467	Remote Similarity	NPC29765
0.5435	Remote Similarity	NPC482051
0.5405	Remote Similarity	NPC275809
0.5395	Remote Similarity	NPC9613
0.5395	Remote Similarity	NPC610635
0.5393	Remote Similarity	NPC488215
0.5333	Remote Similarity	NPC88116
0.5325	Remote Similarity	NPC25299
0.5325	Remote Similarity	NPC481322
0.5294	Remote Similarity	NPC290598
0.5294	Remote Similarity	NPC27765
0.5294	Remote Similarity	NPC30590
0.5294	Remote Similarity	NPC122418
0.5294	Remote Similarity	NPC491014
0.5286	Remote Similarity	NPC311078
0.5286	Remote Similarity	NPC101475
0.5263	Remote Similarity	NPC173089
0.5263	Remote Similarity	NPC87095
0.5263	Remote Similarity	NPC32407
0.5263	Remote Similarity	NPC263548
0.5263	Remote Similarity	NPC606320
0.5211	Remote Similarity	NPC235341
0.5211	Remote Similarity	NPC253807
0.5211	Remote Similarity	NPC158662
0.5211	Remote Similarity	NPC291379
0.52	Remote Similarity	NPC282616
0.5195	Remote Similarity	NPC91010
0.5155	Remote Similarity	NPC481234
0.5155	Remote Similarity	NPC479431
0.5139	Remote Similarity	NPC159168
0.5135	Remote Similarity	NPC242631
0.5132	Remote Similarity	NPC231063
0.5132	Remote Similarity	NPC38754
0.5132	Remote Similarity	NPC282395
0.5132	Remote Similarity	NPC73489
0.5132	Remote Similarity	NPC130278
0.5132	Remote Similarity	NPC173744
0.5132	Remote Similarity	NPC204961
0.5132	Remote Similarity	NPC158141
0.5132	Remote Similarity	NPC73004
0.5132	Remote Similarity	NPC481360
0.5132	Remote Similarity	NPC110308
0.5132	Remote Similarity	NPC609452
0.5072	Remote Similarity	NPC120098
0.507	Remote Similarity	NPC34177
0.5068	Remote Similarity	NPC480950
0.5068	Remote Similarity	NPC264317
0.5068	Remote Similarity	NPC294438
0.5067	Remote Similarity	NPC18064
0.5065	Remote Similarity	NPC477288
0.5063	Remote Similarity	NPC222047
0.5062	Remote Similarity	NPC230151

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC158059 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6374
0.1-0.2	2712
0.2-0.3	55
0.3-0.4	6
0.4-0.5	2
0.5-0.6	1
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
0.5068	Remote Similarity	NPD7520	Phase 1

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