. 2015 Oct 27;59(5):1671–1690. doi: 10.1021/acs.jmedchem.5b01009

Table 2. Top Reported Compounds for Each of the Three Categories: Occurrences (O), Activities (A), and Distinct Activities (D)^a.

no.	compound	O	rank	A	rank	D	rank	Agg	PAINS	% actives
1	quercetin	4115	2	3004	1	686	1	*	*	52.4
2	gossypol	495	112	2642	2	433	3	*	*	41.3
3	β-sitosterol	7640	1	805	14	201	29	±		5.6^b
4	genistein	431	139	1630	3	468	2	*		18.6
5	rutin	2889	4	1025	6	355	5		*	14.3
6	kaempferol	2531	6	939	9	313	9	*		25.1
7	berberine	1365	33	1258	5	319	8			5.5
8	curcumin	106	657	1347	4	371	4	*		18.0
9	apigenin	1533	27	937	10	325	7	*		30.4
10	(+)-catechin	910	50	998	8	341	6		*	8.6
11	luteolin	1903	13	758	18	246	14	*	*	35.8
12	caffeic acid	1581	25	770	17	238	16	±	*	15.9
13	(−)-epicatechin	764	67	772	16	271	12		*	9.3
14	resveratrol	209	306	874	11	296	10			23.9
15	glycyrrhizin	189	352	809	13	294	11	±		4.9
16	gallic acid	1154	39	790	15	198	30		*	34.6
17	EGCG	141	494	813	12	248	13		*	35.4
18	ursolic acid	1623	18	563	30	172	38	±		13.5
19	taxol	555	100	1009	7	158	47			18.5
20	eugenol	723	72	720	20	191	32			2.8
21	(+)-tetrandrine	72	1009	734	19	245	15	*		6.2
22	myricetin	666	84	581	28	223	20	*	*	40.4
23	stigmasterol	2857	5	272	109	81	148	±		0
24	α-pinene	3007	3	224	135	78	156			0
25	capsaicin	63	1137	636	23	235	17	±		6.5
26	ginsenoside Rb-1	454	130	504	39	228	18			0
27	ginsenoside Rg-1	470	123	463	44	228	19			N/A^b
28	limonene	2313	8	295	95	98	99			6.7^b
29	isoquercitrin	2128	10	258	118	117	80		*	17.3
30	daucosterol	1995	11	281	102	103	92			50^b
31	1,8-cineol	1931	12	344	69	92	118			1.3
32	lupeol	1827	15	310	85	104	90	*		100^b
33	palmitic acid	2145	9	129	277	76	159			20.4
34	linalool	1849	14	282	101	61	214			0
35	β-pinene	2351	7	132	273	46	318			0
36	linoleic acid	1608	20	203	154	82	139	±		18.8
37	oleic acid	1617	19	149	228	75	162	±		8.9
38	p-cymene	1734	16	113	327	34	472			0
39	myrcene	1665	17	95	377	41	376			1.7

The Agg column denotes if the metabolite itself (*) or a close analogue (±) has been reported as aggregating. The PAINS column indicates if the metabolite is recognized by the PAINS filters. The % actives column shows the percentage of confirmatory assays from PubChem, in which the NP has been reported as active. EGCG means epigallocatechin gallate.

Denotes metabolites with less than 50 assays reported in PubChem.

Table 2. Top Reported Compounds for Each of the Three Categories: Occurrences (O), Activities (A), and Distinct Activities (D)a.

Table 2. Top Reported Compounds for Each of the Three Categories: Occurrences (O), Activities (A), and Distinct Activities (D)^a.