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: NPC70624

*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
Potency	3

Activity Type	# Activity
Others	3

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Potency	n.a.	2753.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	n.a.	48972.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	n.a.	19496.2	nM	PubChem BioAssay data set

☑ 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 NPC70624 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	236
0.1-0.2	1540
0.2-0.3	3946
0.3-0.4	10061
0.4-0.5	10870
0.5-0.6	11462
0.6-0.7	4016
0.7-0.8	463
0.8-0.85	45
0.85-0.9	40
0.9-0.95	7
0.95-1	11

Similarity Score	Similarity Level	Natural Product ID
0.9684	High Similarity	NPC188895
0.9681	High Similarity	NPC203925
0.9677	High Similarity	NPC276775
0.9677	High Similarity	NPC249912
0.9677	High Similarity	NPC92754
0.9574	High Similarity	NPC225060
0.9574	High Similarity	NPC78701
0.9574	High Similarity	NPC35448
0.9474	High Similarity	NPC146351
0.9462	High Similarity	NPC130398
0.9271	High Similarity	NPC118343
0.9184	High Similarity	NPC301943
0.9184	High Similarity	NPC474365
0.9175	High Similarity	NPC42211
0.9072	High Similarity	NPC325497
0.8925	High Similarity	NPC173443
0.8911	High Similarity	NPC119271
0.8866	High Similarity	NPC253423
0.8824	High Similarity	NPC56493
0.8812	High Similarity	NPC269457
0.88	High Similarity	NPC89886
0.8762	High Similarity	NPC128368
0.8738	High Similarity	NPC265407
0.8738	High Similarity	NPC83628
0.8738	High Similarity	NPC474364
0.8738	High Similarity	NPC469636
0.8738	High Similarity	NPC17417
0.8738	High Similarity	NPC10251
0.8713	High Similarity	NPC31786
0.871	High Similarity	NPC89377
0.8687	High Similarity	NPC217621
0.8654	High Similarity	NPC93084
0.8654	High Similarity	NPC251854
0.8654	High Similarity	NPC174099
0.8654	High Similarity	NPC214067
0.8654	High Similarity	NPC196246
0.8627	High Similarity	NPC209632
0.8614	High Similarity	NPC60679
0.8602	High Similarity	NPC318107
0.8571	High Similarity	NPC1082
0.8571	High Similarity	NPC260818
0.8571	High Similarity	NPC210089
0.8571	High Similarity	NPC305912
0.8571	High Similarity	NPC61944
0.8571	High Similarity	NPC474157
0.8571	High Similarity	NPC476003
0.8544	High Similarity	NPC37622
0.8544	High Similarity	NPC30594
0.8529	High Similarity	NPC114594
0.8526	High Similarity	NPC220893
0.8515	High Similarity	NPC25458
0.8515	High Similarity	NPC304873
0.8515	High Similarity	NPC45613
0.8505	High Similarity	NPC307651
0.8495	Intermediate Similarity	NPC58616
0.8491	Intermediate Similarity	NPC82899
0.8491	Intermediate Similarity	NPC270699
0.8491	Intermediate Similarity	NPC321852
0.8411	Intermediate Similarity	NPC161611
0.8411	Intermediate Similarity	NPC272524
0.8396	Intermediate Similarity	NPC167504
0.8381	Intermediate Similarity	NPC99846
0.8381	Intermediate Similarity	NPC85493
0.8381	Intermediate Similarity	NPC269023
0.8367	Intermediate Similarity	NPC261181
0.8351	Intermediate Similarity	NPC119631
0.8349	Intermediate Similarity	NPC149691
0.8333	Intermediate Similarity	NPC308744
0.8333	Intermediate Similarity	NPC153053
0.8333	Intermediate Similarity	NPC474363
0.8318	Intermediate Similarity	NPC79496
0.8318	Intermediate Similarity	NPC158282
0.8318	Intermediate Similarity	NPC474314
0.83	Intermediate Similarity	NPC270654
0.8298	Intermediate Similarity	NPC294134
0.8269	Intermediate Similarity	NPC105899
0.8257	Intermediate Similarity	NPC474685
0.8257	Intermediate Similarity	NPC210092
0.8247	Intermediate Similarity	NPC62765
0.8241	Intermediate Similarity	NPC474176
0.8235	Intermediate Similarity	NPC473325
0.8229	Intermediate Similarity	NPC304760
0.8218	Intermediate Similarity	NPC229242
0.8172	Intermediate Similarity	NPC106313
0.8113	Intermediate Similarity	NPC249811
0.8091	Intermediate Similarity	NPC81808
0.8091	Intermediate Similarity	NPC306740
0.8091	Intermediate Similarity	NPC474095
0.8087	Intermediate Similarity	NPC472703
0.8085	Intermediate Similarity	NPC288903
0.8036	Intermediate Similarity	NPC45104
0.8036	Intermediate Similarity	NPC228318
0.8036	Intermediate Similarity	NPC217423
0.8018	Intermediate Similarity	NPC135730
0.8018	Intermediate Similarity	NPC100353
0.8017	Intermediate Similarity	NPC472704
0.8	Intermediate Similarity	NPC477411
0.8	Intermediate Similarity	NPC196075
0.8	Intermediate Similarity	NPC237366
0.7982	Intermediate Similarity	NPC473243
0.7965	Intermediate Similarity	NPC94298
0.7965	Intermediate Similarity	NPC27633
0.7965	Intermediate Similarity	NPC94637
0.7913	Intermediate Similarity	NPC50872
0.7909	Intermediate Similarity	NPC13784
0.7905	Intermediate Similarity	NPC234305
0.7905	Intermediate Similarity	NPC255676
0.7895	Intermediate Similarity	NPC328459
0.7895	Intermediate Similarity	NPC90522
0.789	Intermediate Similarity	NPC243355
0.7879	Intermediate Similarity	NPC240108
0.7879	Intermediate Similarity	NPC213156
0.7876	Intermediate Similarity	NPC240664
0.7876	Intermediate Similarity	NPC469574
0.787	Intermediate Similarity	NPC318327
0.7857	Intermediate Similarity	NPC226093
0.7857	Intermediate Similarity	NPC188907
0.7857	Intermediate Similarity	NPC220540
0.7849	Intermediate Similarity	NPC78517
0.7849	Intermediate Similarity	NPC167577
0.783	Intermediate Similarity	NPC85977
0.7826	Intermediate Similarity	NPC72977
0.7818	Intermediate Similarity	NPC212415
0.7818	Intermediate Similarity	NPC66208
0.7818	Intermediate Similarity	NPC54626
0.7815	Intermediate Similarity	NPC472706
0.781	Intermediate Similarity	NPC284477
0.7789	Intermediate Similarity	NPC323103
0.7788	Intermediate Similarity	NPC128825
0.7788	Intermediate Similarity	NPC98911
0.7788	Intermediate Similarity	NPC472318
0.7788	Intermediate Similarity	NPC228435
0.7788	Intermediate Similarity	NPC131192
0.7778	Intermediate Similarity	NPC470391
0.7778	Intermediate Similarity	NPC9822
0.7768	Intermediate Similarity	NPC228936
0.7766	Intermediate Similarity	NPC121800
0.7759	Intermediate Similarity	NPC144547
0.775	Intermediate Similarity	NPC472707
0.7742	Intermediate Similarity	NPC176228
0.7736	Intermediate Similarity	NPC160382
0.7731	Intermediate Similarity	NPC470765
0.7723	Intermediate Similarity	NPC77273
0.7714	Intermediate Similarity	NPC282895
0.7712	Intermediate Similarity	NPC228739
0.7708	Intermediate Similarity	NPC270507
0.77	Intermediate Similarity	NPC185501
0.7692	Intermediate Similarity	NPC26285
0.7685	Intermediate Similarity	NPC1065
0.7684	Intermediate Similarity	NPC89950
0.7684	Intermediate Similarity	NPC303245
0.7684	Intermediate Similarity	NPC100039
0.7679	Intermediate Similarity	NPC53953
0.7672	Intermediate Similarity	NPC988
0.7672	Intermediate Similarity	NPC230951
0.7672	Intermediate Similarity	NPC233282
0.7672	Intermediate Similarity	NPC289432
0.7667	Intermediate Similarity	NPC473220
0.7667	Intermediate Similarity	NPC470753
0.766	Intermediate Similarity	NPC170484
0.7658	Intermediate Similarity	NPC23332
0.7658	Intermediate Similarity	NPC57879
0.7652	Intermediate Similarity	NPC171023
0.7647	Intermediate Similarity	NPC246166
0.7647	Intermediate Similarity	NPC125053
0.7647	Intermediate Similarity	NPC295664
0.7634	Intermediate Similarity	NPC3672
0.7634	Intermediate Similarity	NPC287790
0.7632	Intermediate Similarity	NPC470860
0.7627	Intermediate Similarity	NPC223351
0.7627	Intermediate Similarity	NPC69403
0.7627	Intermediate Similarity	NPC291189
0.7624	Intermediate Similarity	NPC110704
0.7611	Intermediate Similarity	NPC186933
0.7611	Intermediate Similarity	NPC252004
0.7604	Intermediate Similarity	NPC103387
0.7596	Intermediate Similarity	NPC325499
0.7586	Intermediate Similarity	NPC137710
0.7586	Intermediate Similarity	NPC61779
0.7586	Intermediate Similarity	NPC204784
0.7586	Intermediate Similarity	NPC472708
0.7583	Intermediate Similarity	NPC476599
0.7583	Intermediate Similarity	NPC275576
0.7576	Intermediate Similarity	NPC96625
0.7573	Intermediate Similarity	NPC5472
0.757	Intermediate Similarity	NPC179686
0.7568	Intermediate Similarity	NPC183648
0.7565	Intermediate Similarity	NPC45794
0.7545	Intermediate Similarity	NPC281604
0.7527	Intermediate Similarity	NPC175393
0.7526	Intermediate Similarity	NPC197581
0.7526	Intermediate Similarity	NPC127491
0.7526	Intermediate Similarity	NPC308619
0.7526	Intermediate Similarity	NPC285773
0.7526	Intermediate Similarity	NPC324835
0.7525	Intermediate Similarity	NPC274455
0.7525	Intermediate Similarity	NPC86670
0.7525	Intermediate Similarity	NPC70940
0.7524	Intermediate Similarity	NPC175852
0.7524	Intermediate Similarity	NPC160548

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 NPC70624 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	223
0.1-0.2	966
0.2-0.3	1296
0.3-0.4	2905
0.4-0.5	2278
0.5-0.6	1099
0.6-0.7	303
0.7-0.8	69
0.8-0.85	6
0.85-0.9	4
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9271	High Similarity	NPD1238	Approved
0.8738	High Similarity	NPD2182	Approved
0.8713	High Similarity	NPD164	Approved
0.8602	High Similarity	NPD9259	Approved
0.8602	High Similarity	NPD9257	Approved
0.8571	High Similarity	NPD2181	Clinical (unspecified phase)
0.8367	Intermediate Similarity	NPD1202	Approved
0.8247	Intermediate Similarity	NPD9256	Approved
0.8247	Intermediate Similarity	NPD9258	Approved
0.8	Intermediate Similarity	NPD6287	Discontinued
0.7965	Intermediate Similarity	NPD9545	Approved
0.7921	Intermediate Similarity	NPD9260	Approved
0.7843	Intermediate Similarity	NPD1989	Approved
0.7818	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7788	Intermediate Similarity	NPD9493	Approved
0.7755	Intermediate Similarity	NPD1087	Approved
0.766	Intermediate Similarity	NPD9490	Approved
0.7658	Intermediate Similarity	NPD9508	Approved
0.7623	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7611	Intermediate Similarity	NPD5951	Approved
0.7611	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD800	Approved
0.7553	Intermediate Similarity	NPD225	Approved
0.7553	Intermediate Similarity	NPD227	Approved
0.7545	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7526	Intermediate Similarity	NPD9491	Approved
0.7525	Intermediate Similarity	NPD1089	Approved
0.7525	Intermediate Similarity	NPD1090	Approved
0.7525	Intermediate Similarity	NPD1086	Approved
0.7524	Intermediate Similarity	NPD9495	Approved
0.7522	Intermediate Similarity	NPD1241	Discontinued
0.7521	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2199	Approved
0.75	Intermediate Similarity	NPD1237	Approved
0.75	Intermediate Similarity	NPD2198	Approved
0.748	Intermediate Similarity	NPD7008	Discontinued
0.7477	Intermediate Similarity	NPD2067	Discontinued
0.7453	Intermediate Similarity	NPD2066	Phase 3
0.7438	Intermediate Similarity	NPD553	Approved
0.7438	Intermediate Similarity	NPD552	Approved
0.7438	Intermediate Similarity	NPD9567	Approved
0.7407	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD1929	Approved
0.7407	Intermediate Similarity	NPD1930	Approved
0.7407	Intermediate Similarity	NPD9261	Approved
0.74	Intermediate Similarity	NPD1282	Approved
0.7395	Intermediate Similarity	NPD518	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD1088	Approved
0.7377	Intermediate Similarity	NPD1019	Discontinued
0.7364	Intermediate Similarity	NPD3134	Approved
0.7353	Intermediate Similarity	NPD3672	Approved
0.7353	Intermediate Similarity	NPD3673	Approved
0.7333	Intermediate Similarity	NPD9717	Approved
0.732	Intermediate Similarity	NPD226	Approved
0.7315	Intermediate Similarity	NPD1932	Approved
0.7308	Intermediate Similarity	NPD1563	Approved
0.7297	Intermediate Similarity	NPD1358	Approved
0.7282	Intermediate Similarity	NPD1239	Approved
0.7281	Intermediate Similarity	NPD5277	Phase 2
0.7258	Intermediate Similarity	NPD6832	Phase 2
0.7238	Intermediate Similarity	NPD1693	Approved
0.7227	Intermediate Similarity	NPD1362	Clinical (unspecified phase)
0.7227	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD3972	Approved
0.7188	Intermediate Similarity	NPD3528	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD5909	Discontinued
0.7165	Intermediate Similarity	NPD4307	Phase 2
0.7155	Intermediate Similarity	NPD2629	Approved
0.7143	Intermediate Similarity	NPD9264	Approved
0.7143	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD9267	Approved
0.7143	Intermediate Similarity	NPD411	Approved
0.7143	Intermediate Similarity	NPD9263	Approved
0.7119	Intermediate Similarity	NPD2347	Approved
0.7109	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD1281	Approved
0.7103	Intermediate Similarity	NPD1566	Phase 3
0.7103	Intermediate Similarity	NPD1565	Approved
0.7103	Intermediate Similarity	NPD1564	Approved
0.7094	Intermediate Similarity	NPD4198	Discontinued
0.7091	Intermediate Similarity	NPD6647	Phase 2
0.7083	Intermediate Similarity	NPD1778	Approved
0.708	Intermediate Similarity	NPD9266	Approved
0.708	Intermediate Similarity	NPD74	Approved
0.708	Intermediate Similarity	NPD2329	Discontinued
0.7037	Intermediate Similarity	NPD5926	Approved
0.7031	Intermediate Similarity	NPD3373	Approved
0.7025	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD1889	Phase 1
0.7023	Intermediate Similarity	NPD1551	Phase 2
0.7018	Intermediate Similarity	NPD1317	Discontinued
0.7016	Intermediate Similarity	NPD1203	Approved
0.7	Intermediate Similarity	NPD5691	Approved
0.6992	Remote Similarity	NPD182	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD230	Phase 1
0.697	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD9697	Approved
0.6953	Remote Similarity	NPD7713	Phase 3
0.6947	Remote Similarity	NPD4308	Phase 3
0.6942	Remote Similarity	NPD17	Approved
0.694	Remote Similarity	NPD4628	Phase 3
0.6935	Remote Similarity	NPD1283	Approved
0.6935	Remote Similarity	NPD1876	Approved
0.6923	Remote Similarity	NPD689	Discontinued
0.6917	Remote Similarity	NPD1894	Discontinued
0.6916	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD969	Suspended
0.6893	Remote Similarity	NPD650	Approved
0.6875	Remote Similarity	NPD3764	Approved
0.6875	Remote Similarity	NPD9716	Approved
0.6875	Remote Similarity	NPD2313	Discontinued
0.687	Remote Similarity	NPD2567	Approved
0.687	Remote Similarity	NPD2569	Approved
0.687	Remote Similarity	NPD2670	Approved
0.686	Remote Similarity	NPD5585	Approved
0.6846	Remote Similarity	NPD447	Suspended
0.6846	Remote Similarity	NPD1933	Approved
0.6842	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD2346	Discontinued
0.6825	Remote Similarity	NPD2798	Approved
0.6825	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD1110	Approved
0.6818	Remote Similarity	NPD3170	Approved
0.6818	Remote Similarity	NPD7798	Approved
0.6818	Remote Similarity	NPD1109	Approved
0.681	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD1104	Approved
0.68	Remote Similarity	NPD5667	Approved
0.68	Remote Similarity	NPD1888	Phase 1
0.68	Remote Similarity	NPD942	Approved
0.6797	Remote Similarity	NPD6039	Approved
0.6794	Remote Similarity	NPD1654	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD1608	Approved
0.6772	Remote Similarity	NPD9494	Approved
0.6769	Remote Similarity	NPD2979	Phase 3
0.6762	Remote Similarity	NPD5346	Phase 2
0.6762	Remote Similarity	NPD5347	Phase 2
0.6735	Remote Similarity	NPD9294	Approved
0.6731	Remote Similarity	NPD4793	Discontinued
0.6724	Remote Similarity	NPD1756	Approved
0.6724	Remote Similarity	NPD4233	Approved
0.6724	Remote Similarity	NPD4234	Approved
0.6724	Remote Similarity	NPD5237	Approved
0.6724	Remote Similarity	NPD5239	Approved
0.6724	Remote Similarity	NPD5235	Approved
0.6724	Remote Similarity	NPD5236	Approved
0.6724	Remote Similarity	NPD1752	Approved
0.6724	Remote Similarity	NPD5240	Approved
0.6723	Remote Similarity	NPD9281	Approved
0.6721	Remote Similarity	NPD1651	Approved
0.6715	Remote Similarity	NPD7236	Approved
0.6695	Remote Similarity	NPD6858	Approved
0.6695	Remote Similarity	NPD7094	Approved
0.6692	Remote Similarity	NPD2799	Discontinued
0.6691	Remote Similarity	NPD7003	Approved
0.6667	Remote Similarity	NPD5305	Approved
0.6667	Remote Similarity	NPD4626	Approved
0.6667	Remote Similarity	NPD2201	Approved
0.6667	Remote Similarity	NPD5306	Approved
0.6667	Remote Similarity	NPD6966	Discovery
0.6642	Remote Similarity	NPD2935	Discontinued
0.6641	Remote Similarity	NPD3142	Approved
0.6641	Remote Similarity	NPD3140	Approved
0.664	Remote Similarity	NPD6637	Approved
0.6636	Remote Similarity	NPD7609	Phase 3
0.6618	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD9471	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD3266	Approved
0.6614	Remote Similarity	NPD2797	Approved
0.6614	Remote Similarity	NPD3267	Approved
0.6613	Remote Similarity	NPD4106	Approved
0.6613	Remote Similarity	NPD4136	Approved
0.6613	Remote Similarity	NPD4135	Approved
0.6613	Remote Similarity	NPD3496	Discontinued
0.6612	Remote Similarity	NPD694	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD7239	Suspended
0.6587	Remote Similarity	NPD4359	Approved
0.6585	Remote Similarity	NPD1245	Approved
0.6583	Remote Similarity	NPD4766	Approved
0.6583	Remote Similarity	NPD1246	Approved
0.6581	Remote Similarity	NPD3646	Clinical (unspecified phase)
0.6574	Remote Similarity	NPD7631	Approved
0.6571	Remote Similarity	NPD6273	Approved
0.6571	Remote Similarity	NPD506	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6567	Remote Similarity	NPD3748	Approved
0.6565	Remote Similarity	NPD520	Approved
0.6562	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD6085	Phase 2
0.656	Remote Similarity	NPD4807	Approved
0.656	Remote Similarity	NPD4806	Approved
0.6555	Remote Similarity	NPD2607	Approved
0.6555	Remote Similarity	NPD1279	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD6414	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD1607	Approved
0.6538	Remote Similarity	NPD5454	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD3887	Approved

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