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: NPC314473

*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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 2741.57 nM PMID[455674]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 2570.4 nM PMID[455674]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 1786.49 nM PMID[455674]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 1119.44 nM PMID[455674]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 5199.96 nM PMID[455674]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 1682.67 nM PMID[455674]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 6950.24 nM PMID[455674]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 8203.52 nM PMID[455674]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 12022.64 nM PMID[455674]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 3614.1 nM PMID[455674]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 10.0 nM PMID[455674]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 10.0 nM PMID[455674]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 11142.95 nM PMID[455674]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 6886.52 nM PMID[455674]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 19906.73 nM PMID[455674]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 1674.94 nM PMID[455674]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 6266.14 nM PMID[455674]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 173.38 nM PMID[455674]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 1520.55 nM PMID[455674]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 47424.2 nM PMID[455674]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 15885.47 nM PMID[455674]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 10.0 nM PMID[455674]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 15776.11 nM PMID[455674]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 10023.05 nM PMID[455674]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 9099.13 nM PMID[455674]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 344.35 nM PMID[455674]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 1584.89 nM PMID[455674]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 6025.6 nM PMID[455674]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 549.54 nM PMID[455674]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 23604.78 nM PMID[455674]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 3499.45 nM PMID[455674]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 2728.98 nM PMID[455674]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 4017.91 nM PMID[455674]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 23878.11 nM PMID[455674]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 1737.8 nM PMID[455674]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 15381.55 nM PMID[455674]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 22438.82 nM PMID[455674]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 5636.38 nM PMID[455674]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 10303.86 nM PMID[455674]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 10.0 nM PMID[455674]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 2582.26 nM PMID[455674]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 1588.55 nM PMID[455674]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 2023.02 nM PMID[455674]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 1037.53 nM PMID[455674]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 12941.96 nM PMID[455674]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 5000.35 nM PMID[455674]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 1256.03 nM PMID[455674]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 3006.08 nM PMID[455674]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 12531.41 nM PMID[455674]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 2471.72 nM PMID[455674]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 13152.25 nM PMID[455674]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 5888.44 nM PMID[455674]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 5636.38 nM PMID[455674]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 5321.08 nM PMID[455674]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 2630.27 nM PMID[455674]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 7277.8 nM PMID[455674]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 3140.51 nM PMID[455674]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 6095.37 nM PMID[455674]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 17864.88 nM PMID[455674]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 3548.13 nM PMID[455674]

☑ 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 NPC314473 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8963 High Similarity NPC282578
0.6954 Remote Similarity NPC190945
0.673 Remote Similarity NPC36836
0.673 Remote Similarity NPC63370
0.6708 Remote Similarity NPC320064
0.6575 Remote Similarity NPC101372
0.6552 Remote Similarity NPC314278
0.6474 Remote Similarity NPC477556
0.6463 Remote Similarity NPC35510
0.6463 Remote Similarity NPC253667
0.6438 Remote Similarity NPC250476
0.6407 Remote Similarity NPC470971
0.6376 Remote Similarity NPC231382
0.637 Remote Similarity NPC472165
0.6351 Remote Similarity NPC122235
0.6349 Remote Similarity NPC186569
0.6349 Remote Similarity NPC61731
0.6283 Remote Similarity NPC124658
0.6283 Remote Similarity NPC227361
0.6259 Remote Similarity NPC325013
0.624 Remote Similarity NPC286608
0.624 Remote Similarity NPC169050
0.622 Remote Similarity NPC108026
0.6214 Remote Similarity NPC322735
0.621 Remote Similarity NPC53299
0.6203 Remote Similarity NPC38961
0.6202 Remote Similarity NPC23453
0.6194 Remote Similarity NPC319645
0.619 Remote Similarity NPC226794
0.6184 Remote Similarity NPC130655
0.6181 Remote Similarity NPC14950
0.6173 Remote Similarity NPC314223
0.617 Remote Similarity NPC329190
0.6169 Remote Similarity NPC159589
0.6164 Remote Similarity NPC39818
0.6154 Remote Similarity NPC314861
0.6139 Remote Similarity NPC308197
0.6122 Remote Similarity NPC256422
0.6115 Remote Similarity NPC477247
0.6115 Remote Similarity NPC43584
0.609 Remote Similarity NPC323726
0.6087 Remote Similarity NPC184633
0.608 Remote Similarity NPC288305
0.6074 Remote Similarity NPC234305
0.6073 Remote Similarity NPC85661
0.6071 Remote Similarity NPC470825
0.6071 Remote Similarity NPC477250
0.6058 Remote Similarity NPC477251
0.6056 Remote Similarity NPC316405
0.6056 Remote Similarity NPC472164
0.6049 Remote Similarity NPC242000
0.604 Remote Similarity NPC470343
0.604 Remote Similarity NPC472244
0.604 Remote Similarity NPC145287
0.6036 Remote Similarity NPC292143
0.6036 Remote Similarity NPC139506
0.6031 Remote Similarity NPC5472
0.6028 Remote Similarity NPC477246
0.6028 Remote Similarity NPC477245
0.6026 Remote Similarity NPC81092
0.6026 Remote Similarity NPC477557
0.6026 Remote Similarity NPC103605
0.6023 Remote Similarity NPC85613
0.6021 Remote Similarity NPC46679
0.6015 Remote Similarity NPC135951
0.6015 Remote Similarity NPC154517
0.6014 Remote Similarity NPC47536
0.6013 Remote Similarity NPC314113
0.6 Remote Similarity NPC186669
0.6 Remote Similarity NPC77273
0.599 Remote Similarity NPC121510
0.599 Remote Similarity NPC171882
0.5987 Remote Similarity NPC280807
0.5987 Remote Similarity NPC314431
0.5986 Remote Similarity NPC474641
0.5984 Remote Similarity NPC96625
0.5978 Remote Similarity NPC49184
0.5971 Remote Similarity NPC40178
0.5971 Remote Similarity NPC474364
0.597 Remote Similarity NPC80115
0.5968 Remote Similarity NPC99240
0.5966 Remote Similarity NPC6974
0.5965 Remote Similarity NPC471652
0.5965 Remote Similarity NPC19555
0.5964 Remote Similarity NPC114808
0.596 Remote Similarity NPC276047
0.596 Remote Similarity NPC267733
0.5959 Remote Similarity NPC226143
0.5959 Remote Similarity NPC476096
0.5944 Remote Similarity NPC291759
0.5942 Remote Similarity NPC51174
0.5933 Remote Similarity NPC205946
0.5932 Remote Similarity NPC283810
0.5932 Remote Similarity NPC5167
0.5924 Remote Similarity NPC159722
0.5921 Remote Similarity NPC165726
0.5921 Remote Similarity NPC213969
0.592 Remote Similarity NPC324835
0.592 Remote Similarity NPC181138
0.592 Remote Similarity NPC293255
0.592 Remote Similarity NPC21752
0.592 Remote Similarity NPC298851
0.592 Remote Similarity NPC276993
0.592 Remote Similarity NPC308619
0.592 Remote Similarity NPC127491
0.592 Remote Similarity NPC210415
0.5917 Remote Similarity NPC231862
0.5912 Remote Similarity NPC38262
0.5912 Remote Similarity NPC148060
0.5903 Remote Similarity NPC476476
0.5899 Remote Similarity NPC172170
0.5897 Remote Similarity NPC91234
0.5889 Remote Similarity NPC133591
0.5887 Remote Similarity NPC264784
0.5882 Remote Similarity NPC57105
0.5878 Remote Similarity NPC229600
0.5874 Remote Similarity NPC57051
0.5871 Remote Similarity NPC475569
0.5868 Remote Similarity NPC161827
0.5865 Remote Similarity NPC30361
0.5864 Remote Similarity NPC97004
0.5864 Remote Similarity NPC136951
0.5864 Remote Similarity NPC161155
0.5864 Remote Similarity NPC472242
0.5857 Remote Similarity NPC281604
0.5856 Remote Similarity NPC38823
0.5856 Remote Similarity NPC207033
0.5855 Remote Similarity NPC61181
0.585 Remote Similarity NPC470814
0.585 Remote Similarity NPC291962
0.585 Remote Similarity NPC177684
0.5839 Remote Similarity NPC469527
0.5839 Remote Similarity NPC193484
0.5838 Remote Similarity NPC290227
0.5833 Remote Similarity NPC97584
0.5833 Remote Similarity NPC469536
0.5833 Remote Similarity NPC29607
0.5828 Remote Similarity NPC97282
0.5828 Remote Similarity NPC473541
0.5827 Remote Similarity NPC475203
0.5827 Remote Similarity NPC472315
0.5827 Remote Similarity NPC136962
0.5827 Remote Similarity NPC474376
0.5827 Remote Similarity NPC472316
0.5824 Remote Similarity NPC474058
0.5821 Remote Similarity NPC472788
0.5817 Remote Similarity NPC471882
0.5817 Remote Similarity NPC150863
0.5817 Remote Similarity NPC471881
0.5817 Remote Similarity NPC156692
0.5817 Remote Similarity NPC103533
0.5817 Remote Similarity NPC35288
0.5817 Remote Similarity NPC45224
0.5817 Remote Similarity NPC173150
0.5817 Remote Similarity NPC175333
0.5814 Remote Similarity NPC52059
0.5814 Remote Similarity NPC470069
0.5811 Remote Similarity NPC150323
0.5811 Remote Similarity NPC112373
0.5811 Remote Similarity NPC258531
0.5811 Remote Similarity NPC161956
0.5811 Remote Similarity NPC279385
0.5811 Remote Similarity NPC179605
0.5808 Remote Similarity NPC240684
0.5806 Remote Similarity NPC291419
0.5806 Remote Similarity NPC475478
0.5806 Remote Similarity NPC60825
0.5806 Remote Similarity NPC313466
0.5806 Remote Similarity NPC17567
0.5802 Remote Similarity NPC472319
0.58 Remote Similarity NPC140561
0.58 Remote Similarity NPC2982
0.58 Remote Similarity NPC141970
0.58 Remote Similarity NPC256167
0.5797 Remote Similarity NPC269644
0.5797 Remote Similarity NPC85977
0.5796 Remote Similarity NPC173295
0.5793 Remote Similarity NPC216387
0.5789 Remote Similarity NPC473347
0.5789 Remote Similarity NPC85830
0.5789 Remote Similarity NPC470818
0.5789 Remote Similarity NPC293458
0.5786 Remote Similarity NPC20485
0.5786 Remote Similarity NPC277788
0.5786 Remote Similarity NPC44836
0.5783 Remote Similarity NPC40209
0.5779 Remote Similarity NPC472245
0.5775 Remote Similarity NPC30563
0.5775 Remote Similarity NPC329358
0.5772 Remote Similarity NPC103292
0.5769 Remote Similarity NPC281798
0.5769 Remote Similarity NPC475493
0.5765 Remote Similarity NPC243673
0.5765 Remote Similarity NPC97380
0.5765 Remote Similarity NPC310403
0.5765 Remote Similarity NPC263709
0.5765 Remote Similarity NPC148468
0.5765 Remote Similarity NPC63210
0.5764 Remote Similarity NPC120217
0.5762 Remote Similarity NPC473881

  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 NPC314473 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7551 Intermediate Similarity NPD4607 Approved
0.74 Intermediate Similarity NPD4513 Discontinued
0.7279 Intermediate Similarity NPD2923 Approved
0.7267 Intermediate Similarity NPD6758 Approved
0.7267 Intermediate Similarity NPD3352 Approved
0.7133 Intermediate Similarity NPD6185 Discontinued
0.7086 Intermediate Similarity NPD4041 Approved
0.7078 Intermediate Similarity NPD3399 Approved
0.6954 Remote Similarity NPD2435 Approved
0.6795 Remote Similarity NPD7670 Clinical (unspecified phase)
0.679 Remote Similarity NPD3252 Approved
0.673 Remote Similarity NPD6571 Approved
0.673 Remote Similarity NPD6570 Approved
0.6687 Remote Similarity NPD7036 Phase 3
0.6687 Remote Similarity NPD7035 Approved
0.6667 Remote Similarity NPD9471 Clinical (unspecified phase)
0.6646 Remote Similarity NPD7114 Clinical (unspecified phase)
0.6646 Remote Similarity NPD3251 Approved
0.6645 Remote Similarity NPD521 Clinical (unspecified phase)
0.6605 Remote Similarity NPD7244 Discontinued
0.6601 Remote Similarity NPD6414 Clinical (unspecified phase)
0.6552 Remote Similarity NPD552 Approved
0.6552 Remote Similarity NPD9567 Approved
0.6552 Remote Similarity NPD6793 Clinical (unspecified phase)
0.6552 Remote Similarity NPD553 Approved
0.6541 Remote Similarity NPD2948 Discontinued
0.6524 Remote Similarity NPD8007 Approved
0.6524 Remote Similarity NPD8008 Approved
0.6446 Remote Similarity NPD8002 Clinical (unspecified phase)
0.6446 Remote Similarity NPD8003 Clinical (unspecified phase)
0.642 Remote Similarity NPD6913 Approved
0.634 Remote Similarity NPD2670 Approved
0.6337 Remote Similarity NPD7775 Approved
0.6333 Remote Similarity NPD7256 Discontinued
0.6322 Remote Similarity NPD8281 Discontinued
0.6299 Remote Similarity NPD3170 Approved
0.6296 Remote Similarity NPD1634 Approved
0.6257 Remote Similarity NPD7940 Phase 3
0.625 Remote Similarity NPD7528 Approved
0.624 Remote Similarity NPD1282 Approved
0.6235 Remote Similarity NPD1633 Approved
0.6194 Remote Similarity NPD1110 Approved
0.6194 Remote Similarity NPD1109 Approved
0.6193 Remote Similarity NPD3436 Approved
0.6185 Remote Similarity NPD8006 Clinical (unspecified phase)
0.6178 Remote Similarity NPD4597 Approved
0.6178 Remote Similarity NPD4598 Approved
0.617 Remote Similarity NPD286 Approved
0.6169 Remote Similarity NPD471 Approved
0.6164 Remote Similarity NPD6622 Phase 1
0.6131 Remote Similarity NPD3420 Clinical (unspecified phase)
0.6129 Remote Similarity NPD7476 Discontinued
0.6118 Remote Similarity NPD3511 Discontinued
0.609 Remote Similarity NPD7142 Discontinued
0.6089 Remote Similarity NPD4084 Clinical (unspecified phase)
0.6084 Remote Similarity NPD3812 Clinical (unspecified phase)
0.608 Remote Similarity NPD3435 Discontinued
0.6065 Remote Similarity NPD5227 Clinical (unspecified phase)
0.6053 Remote Similarity NPD1190 Approved
0.6048 Remote Similarity NPD4335 Clinical (unspecified phase)
0.6043 Remote Similarity NPD2067 Discontinued
0.6042 Remote Similarity NPD457 Approved
0.6034 Remote Similarity NPD3948 Discontinued
0.6032 Remote Similarity NPD7891 Discontinued
0.6028 Remote Similarity NPD181 Approved
0.6013 Remote Similarity NPD7083 Clinical (unspecified phase)
0.6 Remote Similarity NPD1668 Clinical (unspecified phase)
0.6 Remote Similarity NPD7487 Discontinued
0.5976 Remote Similarity NPD711 Discontinued
0.5966 Remote Similarity NPD7881 Approved
0.5964 Remote Similarity NPD3684 Discontinued
0.5963 Remote Similarity NPD2887 Clinical (unspecified phase)
0.5939 Remote Similarity NPD4003 Phase 3
0.5935 Remote Similarity NPD5184 Approved
0.5935 Remote Similarity NPD5185 Approved
0.5935 Remote Similarity NPD5182 Approved
0.5935 Remote Similarity NPD756 Suspended
0.5931 Remote Similarity NPD9247 Phase 3
0.593 Remote Similarity NPD2034 Discontinued
0.5917 Remote Similarity NPD2358 Clinical (unspecified phase)
0.5901 Remote Similarity NPD2387 Approved
0.5897 Remote Similarity NPD2791 Discontinued
0.5897 Remote Similarity NPD9694 Discovery
0.5897 Remote Similarity NPD2470 Clinical (unspecified phase)
0.5896 Remote Similarity NPD5926 Approved
0.589 Remote Similarity NPD1802 Approved
0.589 Remote Similarity NPD1801 Approved
0.589 Remote Similarity NPD2752 Clinical (unspecified phase)
0.589 Remote Similarity NPD1340 Discontinued
0.5885 Remote Similarity NPD6296 Discontinued
0.5879 Remote Similarity NPD7606 Phase 3
0.5874 Remote Similarity NPD456 Approved
0.5872 Remote Similarity NPD710 Clinical (unspecified phase)
0.5858 Remote Similarity NPD3388 Phase 1
0.5855 Remote Similarity NPD7247 Discontinued
0.5845 Remote Similarity NPD969 Suspended
0.5833 Remote Similarity NPD2836 Approved
0.5829 Remote Similarity NPD6365 Clinical (unspecified phase)
0.5828 Remote Similarity NPD1084 Clinical (unspecified phase)
0.5825 Remote Similarity NPD4506 Discontinued
0.582 Remote Similarity NPD5427 Suspended
0.5819 Remote Similarity NPD3965 Phase 1
0.5818 Remote Similarity NPD2737 Clinical (unspecified phase)
0.5811 Remote Similarity NPD9272 Approved
0.5801 Remote Similarity NPD6045 Phase 3
0.58 Remote Similarity NPD519 Approved
0.58 Remote Similarity NPD6637 Approved
0.5799 Remote Similarity NPD6886 Approved
0.5799 Remote Similarity NPD6885 Approved
0.5793 Remote Similarity NPD7478 Approved
0.5793 Remote Similarity NPD6378 Approved
0.5792 Remote Similarity NPD3398 Discontinued
0.5786 Remote Similarity NPD204 Clinical (unspecified phase)
0.5783 Remote Similarity NPD3627 Approved
0.5782 Remote Similarity NPD922 Approved
0.5779 Remote Similarity NPD2919 Clinical (unspecified phase)
0.5779 Remote Similarity NPD2918 Clinical (unspecified phase)
0.5775 Remote Similarity NPD6722 Clinical (unspecified phase)
0.5774 Remote Similarity NPD1557 Discontinued
0.5759 Remote Similarity NPD5848 Clinical (unspecified phase)
0.5753 Remote Similarity NPD6069 Approved
0.5753 Remote Similarity NPD6070 Approved
0.575 Remote Similarity NPD5068 Clinical (unspecified phase)
0.5747 Remote Similarity NPD2249 Approved
0.5747 Remote Similarity NPD2821 Approved
0.5747 Remote Similarity NPD2247 Approved
0.5747 Remote Similarity NPD2680 Approved
0.5747 Remote Similarity NPD2681 Approved
0.5742 Remote Similarity NPD4275 Approved
0.5742 Remote Similarity NPD3720 Discontinued
0.5742 Remote Similarity NPD4274 Approved
0.574 Remote Similarity NPD2672 Discontinued
0.574 Remote Similarity NPD7105 Phase 1
0.574 Remote Similarity NPD2366 Approved
0.5737 Remote Similarity NPD7255 Clinical (unspecified phase)
0.5732 Remote Similarity NPD6609 Clinical (unspecified phase)
0.5732 Remote Similarity NPD1956 Clinical (unspecified phase)
0.5723 Remote Similarity NPD5318 Discontinued
0.5723 Remote Similarity NPD9509 Clinical (unspecified phase)
0.5714 Remote Similarity NPD1064 Approved
0.5714 Remote Similarity NPD299 Phase 3
0.5714 Remote Similarity NPD1065 Approved
0.5714 Remote Similarity NPD5811 Approved
0.5706 Remote Similarity NPD5919 Clinical (unspecified phase)
0.5706 Remote Similarity NPD6998 Discontinued
0.5698 Remote Similarity NPD4871 Phase 2
0.569 Remote Similarity NPD2341 Discontinued
0.5687 Remote Similarity NPD1655 Clinical (unspecified phase)
0.5686 Remote Similarity NPD797 Clinical (unspecified phase)
0.568 Remote Similarity NPD1093 Approved
0.568 Remote Similarity NPD1092 Approved
0.5674 Remote Similarity NPD6645 Clinical (unspecified phase)
0.5674 Remote Similarity NPD1358 Approved
0.5671 Remote Similarity NPD4711 Clinical (unspecified phase)
0.5671 Remote Similarity NPD7295 Approved
0.5655 Remote Similarity NPD2883 Discontinued
0.5655 Remote Similarity NPD1175 Approved
0.5655 Remote Similarity NPD6391 Approved
0.565 Remote Similarity NPD2248 Approved
0.565 Remote Similarity NPD2246 Approved
0.5648 Remote Similarity NPD3777 Phase 3
0.5647 Remote Similarity NPD980 Clinical (unspecified phase)
0.5647 Remote Similarity NPD3237 Clinical (unspecified phase)
0.5647 Remote Similarity NPD3236 Phase 3
0.5644 Remote Similarity NPD2820 Phase 3
0.5644 Remote Similarity NPD4430 Phase 2
0.5642 Remote Similarity NPD5521 Clinical (unspecified phase)
0.5629 Remote Similarity NPD1405 Approved
0.5622 Remote Similarity NPD2792 Approved
0.5621 Remote Similarity NPD6320 Approved
0.5621 Remote Similarity NPD6392 Approved
0.5621 Remote Similarity NPD1036 Approved
0.5613 Remote Similarity NPD766 Clinical (unspecified phase)
0.5612 Remote Similarity NPD6647 Phase 2
0.5611 Remote Similarity NPD5900 Clinical (unspecified phase)
0.561 Remote Similarity NPD2241 Approved
0.5608 Remote Similarity NPD7880 Clinical (unspecified phase)
0.5608 Remote Similarity NPD254 Approved
0.5605 Remote Similarity NPD864 Approved
0.5605 Remote Similarity NPD2322 Discovery
0.5605 Remote Similarity NPD3502 Discovery
0.5605 Remote Similarity NPD865 Approved
0.56 Remote Similarity NPD1525 Approved
0.56 Remote Similarity NPD5125 Phase 3
0.56 Remote Similarity NPD5126 Approved
0.56 Remote Similarity NPD1559 Discontinued

  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