NPASS Compound

Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC287533

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference

☑ 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	NP ID	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
Others	3

Activity Type	# Activity
Organism	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT35	Others	n.a.		Rm	=	0.49	n.a.	PMID[551792]
NPT32	Organism	Mus musculus	Mus musculus	OD	=	220.0	mg kg-1	PMID[551792]
NPT32	Organism	Mus musculus	Mus musculus	Activity	<	50.0	%	PMID[551792]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC287533 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	423
0.1-0.2	2091
0.2-0.3	5231
0.3-0.4	11855
0.4-0.5	5729
0.5-0.6	5827
0.6-0.7	6169
0.7-0.8	4571
0.8-0.85	690
0.85-0.9	107
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.8984	High Similarity	NPC193805
0.8931	High Similarity	NPC473019
0.8832	High Similarity	NPC473988
0.8828	High Similarity	NPC311219
0.881	High Similarity	NPC35744
0.8769	High Similarity	NPC4164
0.875	High Similarity	NPC239495
0.875	High Similarity	NPC9985
0.8722	High Similarity	NPC2989
0.8705	High Similarity	NPC69769
0.8657	High Similarity	NPC141549
0.8643	High Similarity	NPC3188
0.8636	High Similarity	NPC293387
0.8623	High Similarity	NPC332594
0.8615	High Similarity	NPC93730
0.8605	High Similarity	NPC314329
0.8592	High Similarity	NPC469953
0.8583	High Similarity	NPC32298
0.8582	High Similarity	NPC278787
0.8582	High Similarity	NPC36181
0.8582	High Similarity	NPC144499
0.8571	High Similarity	NPC235239
0.8571	High Similarity	NPC261227
0.8571	High Similarity	NPC270883
0.8571	High Similarity	NPC172986
0.8561	High Similarity	NPC472460
0.8561	High Similarity	NPC147686
0.8561	High Similarity	NPC329225
0.8561	High Similarity	NPC201395
0.8561	High Similarity	NPC237868
0.854	High Similarity	NPC172262
0.8531	High Similarity	NPC154217
0.8521	High Similarity	NPC112791
0.8521	High Similarity	NPC169591
0.8521	High Similarity	NPC38219
0.8521	High Similarity	NPC196459
0.8521	High Similarity	NPC175504
0.8521	High Similarity	NPC68104
0.8521	High Similarity	NPC39329
0.8521	High Similarity	NPC188632
0.8521	High Similarity	NPC164980
0.8521	High Similarity	NPC221432
0.8521	High Similarity	NPC470296
0.8521	High Similarity	NPC150408
0.8521	High Similarity	NPC87609
0.8521	High Similarity	NPC310130
0.8521	High Similarity	NPC149026
0.8521	High Similarity	NPC257097
0.8521	High Similarity	NPC166138
0.8521	High Similarity	NPC91560
0.8521	High Similarity	NPC94794
0.8521	High Similarity	NPC106985
0.8521	High Similarity	NPC143896
0.8521	High Similarity	NPC75049
0.8521	High Similarity	NPC18585
0.8519	High Similarity	NPC137264
0.8516	High Similarity	NPC54243
0.8514	High Similarity	NPC472453
0.8511	High Similarity	NPC118840
0.8511	High Similarity	NPC147688
0.8511	High Similarity	NPC156590
0.8511	High Similarity	NPC4743
0.8511	High Similarity	NPC312391
0.8511	High Similarity	NPC205006
0.8511	High Similarity	NPC110969
0.8511	High Similarity	NPC213322
0.8511	High Similarity	NPC103362
0.8511	High Similarity	NPC324386
0.8511	High Similarity	NPC64908
0.8507	High Similarity	NPC197425
0.8507	High Similarity	NPC238309
0.85	High Similarity	NPC18260
0.85	High Similarity	NPC261234
0.85	High Similarity	NPC55018
0.85	High Similarity	NPC96565
0.85	High Similarity	NPC216978
0.85	High Similarity	NPC78913
0.85	High Similarity	NPC301217
0.85	High Similarity	NPC220062
0.85	High Similarity	NPC303633
0.8496	Intermediate Similarity	NPC22783
0.8489	Intermediate Similarity	NPC13768
0.8489	Intermediate Similarity	NPC296490
0.8489	Intermediate Similarity	NPC79943
0.8489	Intermediate Similarity	NPC476480
0.8489	Intermediate Similarity	NPC84585
0.8489	Intermediate Similarity	NPC12296
0.8489	Intermediate Similarity	NPC287246
0.8489	Intermediate Similarity	NPC243083
0.8489	Intermediate Similarity	NPC295261
0.8489	Intermediate Similarity	NPC32441
0.8489	Intermediate Similarity	NPC290291
0.8489	Intermediate Similarity	NPC107586
0.8489	Intermediate Similarity	NPC275055
0.8483	Intermediate Similarity	NPC70764
0.8472	Intermediate Similarity	NPC180477
0.8472	Intermediate Similarity	NPC140120
0.8467	Intermediate Similarity	NPC274121
0.8467	Intermediate Similarity	NPC213216
0.8467	Intermediate Similarity	NPC57601
0.8467	Intermediate Similarity	NPC50898
0.8467	Intermediate Similarity	NPC78540
0.8462	Intermediate Similarity	NPC209040
0.8462	Intermediate Similarity	NPC196137
0.8462	Intermediate Similarity	NPC236766
0.8462	Intermediate Similarity	NPC110776
0.8462	Intermediate Similarity	NPC178627
0.8462	Intermediate Similarity	NPC271590
0.8462	Intermediate Similarity	NPC197252
0.8462	Intermediate Similarity	NPC1886
0.8462	Intermediate Similarity	NPC469935
0.8462	Intermediate Similarity	NPC473015
0.8462	Intermediate Similarity	NPC473013
0.8456	Intermediate Similarity	NPC113006
0.8451	Intermediate Similarity	NPC10937
0.8451	Intermediate Similarity	NPC148757
0.8451	Intermediate Similarity	NPC76338
0.8451	Intermediate Similarity	NPC76372
0.8451	Intermediate Similarity	NPC328164
0.8451	Intermediate Similarity	NPC182852
0.8451	Intermediate Similarity	NPC306829
0.8451	Intermediate Similarity	NPC296917
0.8451	Intermediate Similarity	NPC125855
0.8451	Intermediate Similarity	NPC228504
0.8451	Intermediate Similarity	NPC40833
0.8451	Intermediate Similarity	NPC66515
0.8451	Intermediate Similarity	NPC64915
0.8451	Intermediate Similarity	NPC324134
0.8451	Intermediate Similarity	NPC1089
0.8451	Intermediate Similarity	NPC167624
0.8451	Intermediate Similarity	NPC107572
0.8451	Intermediate Similarity	NPC78
0.8451	Intermediate Similarity	NPC220998
0.8451	Intermediate Similarity	NPC227579
0.8451	Intermediate Similarity	NPC166482
0.8451	Intermediate Similarity	NPC177354
0.8451	Intermediate Similarity	NPC223500
0.8451	Intermediate Similarity	NPC11561
0.8451	Intermediate Similarity	NPC32739
0.8451	Intermediate Similarity	NPC166934
0.8451	Intermediate Similarity	NPC194432
0.8451	Intermediate Similarity	NPC147145
0.8451	Intermediate Similarity	NPC161506
0.8451	Intermediate Similarity	NPC37496
0.8451	Intermediate Similarity	NPC226636
0.8451	Intermediate Similarity	NPC266725
0.8451	Intermediate Similarity	NPC324436
0.8451	Intermediate Similarity	NPC265040
0.845	Intermediate Similarity	NPC233282
0.845	Intermediate Similarity	NPC230951
0.8444	Intermediate Similarity	NPC109778
0.8444	Intermediate Similarity	NPC39753
0.8444	Intermediate Similarity	NPC115998
0.844	Intermediate Similarity	NPC241100
0.844	Intermediate Similarity	NPC305355
0.844	Intermediate Similarity	NPC307990
0.844	Intermediate Similarity	NPC159275
0.844	Intermediate Similarity	NPC16455
0.844	Intermediate Similarity	NPC475680
0.844	Intermediate Similarity	NPC150522
0.8429	Intermediate Similarity	NPC280284
0.8429	Intermediate Similarity	NPC118813
0.8429	Intermediate Similarity	NPC18457
0.8429	Intermediate Similarity	NPC99333
0.8429	Intermediate Similarity	NPC188947
0.8409	Intermediate Similarity	NPC89630
0.8409	Intermediate Similarity	NPC107846
0.8403	Intermediate Similarity	NPC2416
0.8403	Intermediate Similarity	NPC181388
0.8403	Intermediate Similarity	NPC477955
0.8403	Intermediate Similarity	NPC57470
0.8403	Intermediate Similarity	NPC215885
0.8403	Intermediate Similarity	NPC470322
0.8403	Intermediate Similarity	NPC476153
0.8394	Intermediate Similarity	NPC128216
0.8392	Intermediate Similarity	NPC219915
0.8392	Intermediate Similarity	NPC278249
0.8392	Intermediate Similarity	NPC107177
0.8392	Intermediate Similarity	NPC185276
0.8392	Intermediate Similarity	NPC223812
0.8392	Intermediate Similarity	NPC77794
0.8392	Intermediate Similarity	NPC85162
0.8392	Intermediate Similarity	NPC125894
0.8392	Intermediate Similarity	NPC478086
0.8392	Intermediate Similarity	NPC214166
0.8392	Intermediate Similarity	NPC316816
0.8392	Intermediate Similarity	NPC81697
0.838	Intermediate Similarity	NPC258630
0.838	Intermediate Similarity	NPC156190
0.838	Intermediate Similarity	NPC110038
0.838	Intermediate Similarity	NPC248372
0.838	Intermediate Similarity	NPC14871
0.838	Intermediate Similarity	NPC17170
0.838	Intermediate Similarity	NPC96408
0.838	Intermediate Similarity	NPC166689
0.838	Intermediate Similarity	NPC282300
0.838	Intermediate Similarity	NPC279650
0.8369	Intermediate Similarity	NPC217186
0.8369	Intermediate Similarity	NPC310135
0.8369	Intermediate Similarity	NPC265871

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC287533 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	427
0.1-0.2	970
0.2-0.3	1498
0.3-0.4	2655
0.4-0.5	2010
0.5-0.6	1104
0.6-0.7	343
0.7-0.8	105
0.8-0.85	25
0.85-0.9	10
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9062	High Similarity	NPD1203	Approved
0.9008	High Similarity	NPD2313	Discontinued
0.8828	High Similarity	NPD9717	Approved
0.875	High Similarity	NPD7411	Suspended
0.8722	High Similarity	NPD3268	Approved
0.8633	High Similarity	NPD7421	Clinical (unspecified phase)
0.8623	High Similarity	NPD2346	Discontinued
0.8613	High Similarity	NPD2799	Discontinued
0.8605	High Similarity	NPD1547	Clinical (unspecified phase)
0.8561	High Similarity	NPD1549	Phase 2
0.8489	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8489	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8485	Intermediate Similarity	NPD3266	Approved
0.8485	Intermediate Similarity	NPD3267	Approved
0.8483	Intermediate Similarity	NPD3226	Approved
0.8433	Intermediate Similarity	NPD6832	Phase 2
0.8417	Intermediate Similarity	NPD2935	Discontinued
0.8346	Intermediate Similarity	NPD2797	Approved
0.8345	Intermediate Similarity	NPD4308	Phase 3
0.8286	Intermediate Similarity	NPD1551	Phase 2
0.8271	Intermediate Similarity	NPD3225	Approved
0.8261	Intermediate Similarity	NPD1933	Approved
0.8255	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8255	Intermediate Similarity	NPD7819	Suspended
0.8214	Intermediate Similarity	NPD1510	Phase 2
0.8212	Intermediate Similarity	NPD7075	Discontinued
0.8207	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8207	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8188	Intermediate Similarity	NPD1240	Approved
0.8182	Intermediate Similarity	NPD3750	Approved
0.8176	Intermediate Similarity	NPD6585	Discontinued
0.8175	Intermediate Similarity	NPD411	Approved
0.8148	Intermediate Similarity	NPD2798	Approved
0.814	Intermediate Similarity	NPD9493	Approved
0.8129	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD447	Suspended
0.8121	Intermediate Similarity	NPD5890	Approved
0.8121	Intermediate Similarity	NPD5889	Approved
0.8079	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8071	Intermediate Similarity	NPD1607	Approved
0.8067	Intermediate Similarity	NPD6801	Discontinued
0.8058	Intermediate Similarity	NPD4307	Phase 2
0.8015	Intermediate Similarity	NPD1019	Discontinued
0.8014	Intermediate Similarity	NPD6799	Approved
0.8	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7986	Intermediate Similarity	NPD1243	Approved
0.7974	Intermediate Similarity	NPD3749	Approved
0.7973	Intermediate Similarity	NPD5403	Approved
0.7972	Intermediate Similarity	NPD2344	Approved
0.7959	Intermediate Similarity	NPD5401	Approved
0.7958	Intermediate Similarity	NPD3748	Approved
0.7941	Intermediate Similarity	NPD1164	Approved
0.7933	Intermediate Similarity	NPD4380	Phase 2
0.7908	Intermediate Similarity	NPD7768	Phase 2
0.7902	Intermediate Similarity	NPD2796	Approved
0.7895	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7891	Intermediate Similarity	NPD1511	Approved
0.7857	Intermediate Similarity	NPD9263	Approved
0.7857	Intermediate Similarity	NPD9267	Approved
0.7857	Intermediate Similarity	NPD9264	Approved
0.7847	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7823	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD6599	Discontinued
0.7795	Intermediate Similarity	NPD9266	Approved
0.7795	Intermediate Similarity	NPD74	Approved
0.7785	Intermediate Similarity	NPD1512	Approved
0.7755	Intermediate Similarity	NPD2309	Approved
0.7742	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD920	Approved
0.7724	Intermediate Similarity	NPD1471	Phase 3
0.7721	Intermediate Similarity	NPD1608	Approved
0.7721	Intermediate Similarity	NPD1481	Phase 2
0.7718	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD1934	Approved
0.7708	Intermediate Similarity	NPD7033	Discontinued
0.7687	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7671	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD1535	Discovery
0.7613	Intermediate Similarity	NPD5402	Approved
0.7576	Intermediate Similarity	NPD9281	Approved
0.7568	Intermediate Similarity	NPD7003	Approved
0.7568	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD4628	Phase 3
0.7554	Intermediate Similarity	NPD1470	Approved
0.755	Intermediate Similarity	NPD5049	Phase 3
0.754	Intermediate Similarity	NPD9261	Approved
0.7535	Intermediate Similarity	NPD6798	Discontinued
0.7518	Intermediate Similarity	NPD1201	Approved
0.7517	Intermediate Similarity	NPD2354	Approved
0.7516	Intermediate Similarity	NPD7458	Discontinued
0.75	Intermediate Similarity	NPD2800	Approved
0.75	Intermediate Similarity	NPD1241	Discontinued
0.75	Intermediate Similarity	NPD3817	Phase 2
0.75	Intermediate Similarity	NPD17	Approved
0.7483	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD1894	Discontinued
0.7452	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD5953	Discontinued
0.7436	Intermediate Similarity	NPD2801	Approved
0.7423	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD7286	Phase 2
0.7422	Intermediate Similarity	NPD9697	Approved
0.7415	Intermediate Similarity	NPD5406	Approved
0.7415	Intermediate Similarity	NPD5405	Approved
0.7415	Intermediate Similarity	NPD5408	Approved
0.7415	Intermediate Similarity	NPD5404	Approved
0.7413	Intermediate Similarity	NPD3764	Approved
0.7394	Intermediate Similarity	NPD6559	Discontinued
0.7391	Intermediate Similarity	NPD422	Phase 1
0.7375	Intermediate Similarity	NPD6959	Discontinued
0.7365	Intermediate Similarity	NPD2353	Approved
0.7365	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD520	Approved
0.7358	Intermediate Similarity	NPD919	Approved
0.7357	Intermediate Similarity	NPD1283	Approved
0.7353	Intermediate Similarity	NPD9545	Approved
0.7351	Intermediate Similarity	NPD7440	Discontinued
0.7347	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD3882	Suspended
0.7338	Intermediate Similarity	NPD3972	Approved
0.7329	Intermediate Similarity	NPD6232	Discontinued
0.7325	Intermediate Similarity	NPD1465	Phase 2
0.7317	Intermediate Similarity	NPD5844	Phase 1
0.7312	Intermediate Similarity	NPD5494	Approved
0.731	Intermediate Similarity	NPD943	Approved
0.7308	Intermediate Similarity	NPD2366	Approved
0.7305	Intermediate Similarity	NPD8313	Approved
0.7305	Intermediate Similarity	NPD8312	Approved
0.7301	Intermediate Similarity	NPD7473	Discontinued
0.7297	Intermediate Similarity	NPD4477	Approved
0.7297	Intermediate Similarity	NPD4476	Approved
0.7293	Intermediate Similarity	NPD5535	Approved
0.7292	Intermediate Similarity	NPD1296	Phase 2
0.7285	Intermediate Similarity	NPD3295	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD4288	Approved
0.7261	Intermediate Similarity	NPD6844	Discontinued
0.726	Intermediate Similarity	NPD6355	Discontinued
0.7256	Intermediate Similarity	NPD3818	Discontinued
0.7255	Intermediate Similarity	NPD2533	Approved
0.7255	Intermediate Similarity	NPD4662	Approved
0.7255	Intermediate Similarity	NPD2532	Approved
0.7255	Intermediate Similarity	NPD2534	Approved
0.7255	Intermediate Similarity	NPD4661	Approved
0.7241	Intermediate Similarity	NPD6233	Phase 2
0.7239	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD6166	Phase 2
0.7222	Intermediate Similarity	NPD6808	Phase 2
0.7211	Intermediate Similarity	NPD6651	Approved
0.7208	Intermediate Similarity	NPD6273	Approved
0.7206	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD3251	Approved
0.7197	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD955	Approved
0.7181	Intermediate Similarity	NPD6099	Approved
0.7181	Intermediate Similarity	NPD6100	Approved
0.7171	Intermediate Similarity	NPD3887	Approved
0.717	Intermediate Similarity	NPD2296	Approved
0.7169	Intermediate Similarity	NPD7074	Phase 3
0.716	Intermediate Similarity	NPD1247	Approved
0.7152	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4618	Approved
0.7143	Intermediate Similarity	NPD5124	Phase 1
0.7143	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1184	Approved
0.7143	Intermediate Similarity	NPD1281	Approved
0.7143	Intermediate Similarity	NPD1611	Approved
0.7143	Intermediate Similarity	NPD4622	Approved
0.7143	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1610	Phase 2
0.7134	Intermediate Similarity	NPD6502	Phase 2
0.7122	Intermediate Similarity	NPD1778	Approved
0.7113	Intermediate Similarity	NPD1876	Approved
0.7108	Intermediate Similarity	NPD7054	Approved
0.7101	Intermediate Similarity	NPD1548	Phase 1
0.7081	Intermediate Similarity	NPD8005	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD4060	Phase 1
0.7071	Intermediate Similarity	NPD3847	Discontinued
0.7071	Intermediate Similarity	NPD3496	Discontinued
0.7066	Intermediate Similarity	NPD7472	Approved
0.7055	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD7427	Discontinued
0.7048	Intermediate Similarity	NPD7177	Discontinued
0.7047	Intermediate Similarity	NPD5689	Approved
0.7047	Intermediate Similarity	NPD5688	Approved
0.7045	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD2614	Approved
0.7031	Intermediate Similarity	NPD1238	Approved
0.7024	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD6797	Phase 2
0.702	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD6002	Phase 3
0.702	Intermediate Similarity	NPD6004	Phase 3
0.702	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD6005	Phase 3
0.7014	Intermediate Similarity	NPD5647	Approved
0.7011	Intermediate Similarity	NPD7879	Clinical (unspecified phase)

Bioactivity similarity: Similar Natural Products in NPASS

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