Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC316249

*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
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 14962.36 nM PMID[464815]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 13212.96 nM PMID[464815]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 18281.0 nM PMID[464815]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 9840.11 nM PMID[464815]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 3451.44 nM PMID[464815]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 18155.16 nM PMID[464815]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 2123.24 nM PMID[464815]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 18879.91 nM PMID[464815]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 7533.56 nM PMID[464815]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 14825.18 nM PMID[464815]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 9571.94 nM PMID[464815]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 2113.49 nM PMID[464815]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 34994.52 nM PMID[464815]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 15776.11 nM PMID[464815]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 2443.43 nM PMID[464815]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 22080.05 nM PMID[464815]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 94406.09 nM PMID[464815]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 9268.3 nM PMID[464815]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 5649.37 nM PMID[464815]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 20701.41 nM PMID[464815]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 16255.49 nM PMID[464815]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 11857.69 nM PMID[464815]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 19588.45 nM PMID[464815]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 4385.31 nM PMID[464815]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 16749.43 nM PMID[464815]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 3013.01 nM PMID[464815]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 2600.16 nM PMID[464815]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 7943.28 nM PMID[464815]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 2172.7 nM PMID[464815]
NPT574 Cell Line XF498 Homo sapiens GI50 n.a. 2494.59 nM PMID[464815]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 16032.45 nM PMID[464815]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 18793.17 nM PMID[464815]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 2108.63 nM PMID[464815]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 4255.98 nM PMID[464815]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 6338.7 nM PMID[464815]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 7430.19 nM PMID[464815]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 9332.54 nM PMID[464815]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 6918.31 nM PMID[464815]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 18923.44 nM PMID[464815]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 33728.73 nM PMID[464815]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 16904.41 nM PMID[464815]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 16032.45 nM PMID[464815]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 7834.3 nM PMID[464815]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 9571.94 nM PMID[464815]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 12560.3 nM PMID[464815]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 14454.4 nM PMID[464815]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 15703.63 nM PMID[464815]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 21478.3 nM PMID[464815]
NPT731 Cell Line LXFL 529 Homo sapiens GI50 n.a. 2055.89 nM PMID[464815]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 6683.44 nM PMID[464815]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 20749.14 nM PMID[464815]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 11220.18 nM PMID[464815]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 19588.45 nM PMID[464815]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 5308.84 nM PMID[464815]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 17258.38 nM PMID[464815]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 17741.89 nM PMID[464815]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 18071.74 nM PMID[464815]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 7816.28 nM PMID[464815]
NPT577 Cell Line RXF 631 Homo sapiens GI50 n.a. 13304.54 nM PMID[464815]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 12274.39 nM PMID[464815]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 15381.55 nM PMID[464815]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 5211.95 nM PMID[464815]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 10889.3 nM PMID[464815]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 2398.83 nM PMID[464815]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 8491.8 nM PMID[464815]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 19408.86 nM PMID[464815]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 7655.97 nM PMID[464815]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 5345.64 nM PMID[464815]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 4709.77 nM PMID[464815]
NPT732 Cell Line HOP-18 Homo sapiens GI50 n.a. 16788.04 nM PMID[464815]

☑ 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 NPC316249 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
0.7279 Intermediate Similarity NPC314361
0.7214 Intermediate Similarity NPC296361
0.7211 Intermediate Similarity NPC316401
0.7143 Intermediate Similarity NPC316325
0.7071 Intermediate Similarity NPC7905
0.7071 Intermediate Similarity NPC315652
0.7063 Intermediate Similarity NPC100612
0.7063 Intermediate Similarity NPC174336
0.7063 Intermediate Similarity NPC315915
0.7063 Intermediate Similarity NPC113620
0.7063 Intermediate Similarity NPC187497
0.7063 Intermediate Similarity NPC475599
0.7 Intermediate Similarity NPC265699
0.7 Intermediate Similarity NPC475527
0.6993 Remote Similarity NPC48692
0.6993 Remote Similarity NPC473808
0.6966 Remote Similarity NPC315783
0.6959 Remote Similarity NPC316205
0.6959 Remote Similarity NPC315387
0.6939 Remote Similarity NPC314282
0.6929 Remote Similarity NPC5485
0.6923 Remote Similarity NPC314268
0.6923 Remote Similarity NPC477515
0.6923 Remote Similarity NPC313802
0.6923 Remote Similarity NPC67917
0.6913 Remote Similarity NPC477197
0.6901 Remote Similarity NPC6531
0.6899 Remote Similarity NPC61717
0.6899 Remote Similarity NPC244380
0.6892 Remote Similarity NPC329919
0.6892 Remote Similarity NPC477793
0.6863 Remote Similarity NPC140045
0.6863 Remote Similarity NPC295885
0.6863 Remote Similarity NPC596
0.6849 Remote Similarity NPC318445
0.6849 Remote Similarity NPC316133
0.6846 Remote Similarity NPC470913
0.6846 Remote Similarity NPC477079
0.6846 Remote Similarity NPC477076
0.6846 Remote Similarity NPC477196
0.6846 Remote Similarity NPC477077
0.6831 Remote Similarity NPC30196
0.6824 Remote Similarity NPC204556
0.6821 Remote Similarity NPC478151
0.6803 Remote Similarity NPC313342
0.6803 Remote Similarity NPC313333
0.6803 Remote Similarity NPC314512
0.6803 Remote Similarity NPC314451
0.6797 Remote Similarity NPC190065
0.6797 Remote Similarity NPC251998
0.6797 Remote Similarity NPC141215
0.6797 Remote Similarity NPC471089
0.6783 Remote Similarity NPC27413
0.6783 Remote Similarity NPC59751
0.6783 Remote Similarity NPC271621
0.6779 Remote Similarity NPC477191
0.6779 Remote Similarity NPC477194
0.6779 Remote Similarity NPC477192
0.6779 Remote Similarity NPC477078
0.6779 Remote Similarity NPC475281
0.6779 Remote Similarity NPC477193
0.6779 Remote Similarity NPC329923
0.6779 Remote Similarity NPC477075
0.6774 Remote Similarity NPC471672
0.6772 Remote Similarity NPC298067
0.6772 Remote Similarity NPC214821
0.6761 Remote Similarity NPC181145
0.6755 Remote Similarity NPC476776
0.6755 Remote Similarity NPC478152
0.6755 Remote Similarity NPC178264
0.6755 Remote Similarity NPC71391
0.6755 Remote Similarity NPC477195
0.6755 Remote Similarity NPC46823
0.6755 Remote Similarity NPC192765
0.6755 Remote Similarity NPC478153
0.6755 Remote Similarity NPC478154
0.6755 Remote Similarity NPC30279
0.6755 Remote Similarity NPC473918
0.6755 Remote Similarity NPC277212
0.6755 Remote Similarity NPC478150
0.6738 Remote Similarity NPC469865
0.6736 Remote Similarity NPC475309
0.6735 Remote Similarity NPC314629
0.6733 Remote Similarity NPC252657
0.6733 Remote Similarity NPC265841
0.6733 Remote Similarity NPC141600
0.6733 Remote Similarity NPC107536
0.6733 Remote Similarity NPC280029
0.6733 Remote Similarity NPC305793
0.6733 Remote Similarity NPC470518
0.6733 Remote Similarity NPC470912
0.6733 Remote Similarity NPC269484
0.6733 Remote Similarity NPC11577
0.6733 Remote Similarity NPC9470
0.6733 Remote Similarity NPC472267
0.6733 Remote Similarity NPC88311
0.6733 Remote Similarity NPC110294
0.6733 Remote Similarity NPC252289
0.6733 Remote Similarity NPC82380
0.6733 Remote Similarity NPC115656
0.6733 Remote Similarity NPC97918
0.6733 Remote Similarity NPC1314
0.6733 Remote Similarity NPC273878
0.6733 Remote Similarity NPC244296
0.6733 Remote Similarity NPC47995
0.6732 Remote Similarity NPC262813
0.6715 Remote Similarity NPC472616
0.6714 Remote Similarity NPC83005
0.6711 Remote Similarity NPC225791
0.6711 Remote Similarity NPC476779
0.671 Remote Similarity NPC200788
0.671 Remote Similarity NPC243680
0.6708 Remote Similarity NPC298005
0.6708 Remote Similarity NPC36463
0.6691 Remote Similarity NPC313569
0.669 Remote Similarity NPC311592
0.669 Remote Similarity NPC75167
0.6689 Remote Similarity NPC173435
0.6689 Remote Similarity NPC329993
0.6689 Remote Similarity NPC25998
0.6689 Remote Similarity NPC478064
0.6689 Remote Similarity NPC476780
0.6689 Remote Similarity NPC475377
0.6689 Remote Similarity NPC172374
0.6689 Remote Similarity NPC264566
0.6689 Remote Similarity NPC478155
0.6689 Remote Similarity NPC45346
0.6689 Remote Similarity NPC476775
0.6689 Remote Similarity NPC478065
0.6689 Remote Similarity NPC271610
0.6689 Remote Similarity NPC476074
0.6689 Remote Similarity NPC475167
0.6689 Remote Similarity NPC301639
0.6689 Remote Similarity NPC470922
0.6689 Remote Similarity NPC476774
0.6689 Remote Similarity NPC262796
0.6689 Remote Similarity NPC134914
0.6688 Remote Similarity NPC145899
0.6667 Remote Similarity NPC476777
0.6667 Remote Similarity NPC470476
0.6667 Remote Similarity NPC476740
0.6667 Remote Similarity NPC120420
0.6667 Remote Similarity NPC472615
0.6667 Remote Similarity NPC476778
0.6667 Remote Similarity NPC470475
0.6667 Remote Similarity NPC476738
0.6646 Remote Similarity NPC803
0.6645 Remote Similarity NPC471855
0.6645 Remote Similarity NPC312650
0.6643 Remote Similarity NPC313668
0.6643 Remote Similarity NPC315836
0.6643 Remote Similarity NPC133625
0.6624 Remote Similarity NPC172365
0.6624 Remote Similarity NPC82931
0.6624 Remote Similarity NPC210729
0.6623 Remote Similarity NPC110700
0.6623 Remote Similarity NPC99864
0.6623 Remote Similarity NPC75318
0.6623 Remote Similarity NPC279915
0.6622 Remote Similarity NPC262199
0.6622 Remote Similarity NPC471964
0.6622 Remote Similarity NPC14617
0.6622 Remote Similarity NPC202666
0.6622 Remote Similarity NPC471961
0.6621 Remote Similarity NPC234522
0.662 Remote Similarity NPC174836
0.6604 Remote Similarity NPC141669
0.6604 Remote Similarity NPC475892
0.6601 Remote Similarity NPC316915
0.66 Remote Similarity NPC470516
0.66 Remote Similarity NPC470780
0.6599 Remote Similarity NPC476204
0.6599 Remote Similarity NPC469812
0.6599 Remote Similarity NPC470829
0.6599 Remote Similarity NPC183353
0.6599 Remote Similarity NPC170084
0.6599 Remote Similarity NPC473228
0.6599 Remote Similarity NPC170880
0.6593 Remote Similarity NPC261377
0.6593 Remote Similarity NPC308567
0.6593 Remote Similarity NPC187761
0.6593 Remote Similarity NPC255592
0.6593 Remote Similarity NPC83895
0.6579 Remote Similarity NPC213634
0.6577 Remote Similarity NPC469494
0.6577 Remote Similarity NPC471962
0.6577 Remote Similarity NPC471963
0.6577 Remote Similarity NPC247315
0.6577 Remote Similarity NPC318135
0.6571 Remote Similarity NPC475150
0.6571 Remote Similarity NPC193765
0.6561 Remote Similarity NPC180770
0.6558 Remote Similarity NPC76999
0.6556 Remote Similarity NPC23020
0.6556 Remote Similarity NPC472268
0.6556 Remote Similarity NPC112492
0.6556 Remote Similarity NPC476859
0.6556 Remote Similarity NPC245094
0.6556 Remote Similarity NPC472269
0.6556 Remote Similarity NPC472270

  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 NPC316249 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
0.7143 Intermediate Similarity NPD7500 Approved
0.7027 Intermediate Similarity NPD8390 Approved
0.7027 Intermediate Similarity NPD8391 Approved
0.7027 Intermediate Similarity NPD8392 Approved
0.6966 Remote Similarity NPD7829 Approved
0.6966 Remote Similarity NPD7830 Approved
0.6939 Remote Similarity NPD8448 Approved
0.6871 Remote Similarity NPD8451 Approved
0.6849 Remote Similarity NPD7642 Approved
0.6828 Remote Similarity NPD8444 Approved
0.6803 Remote Similarity NPD8341 Approved
0.6803 Remote Similarity NPD8342 Approved
0.6803 Remote Similarity NPD8299 Approved
0.6803 Remote Similarity NPD8340 Approved
0.6797 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6786 Remote Similarity NPD7116 Clinical (unspecified phase)
0.6781 Remote Similarity NPD8080 Discontinued
0.6711 Remote Similarity NPD8074 Phase 3
0.6623 Remote Similarity NPD8415 Approved
0.6622 Remote Similarity NPD8328 Phase 3
0.6599 Remote Similarity NPD8515 Approved
0.6599 Remote Similarity NPD8513 Phase 3
0.6599 Remote Similarity NPD8516 Approved
0.6599 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6599 Remote Similarity NPD8517 Approved
0.6471 Remote Similarity NPD6914 Discontinued
0.6438 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6434 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6419 Remote Similarity NPD7299 Clinical (unspecified phase)
0.6395 Remote Similarity NPD7641 Discontinued
0.6376 Remote Similarity NPD8266 Approved
0.6376 Remote Similarity NPD8267 Approved
0.6376 Remote Similarity NPD8269 Approved
0.6376 Remote Similarity NPD8268 Approved
0.635 Remote Similarity NPD8029 Clinical (unspecified phase)
0.634 Remote Similarity NPD8337 Approved
0.634 Remote Similarity NPD8336 Approved
0.6338 Remote Similarity NPD6686 Approved
0.6333 Remote Similarity NPD7623 Phase 3
0.6333 Remote Similarity NPD7624 Clinical (unspecified phase)
0.6327 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6312 Remote Similarity NPD8393 Approved
0.6275 Remote Similarity NPD7746 Phase 1
0.6275 Remote Similarity NPD7747 Phase 1
0.6273 Remote Similarity NPD8384 Approved
0.625 Remote Similarity NPD8087 Discontinued
0.6204 Remote Similarity NPD7839 Suspended
0.617 Remote Similarity NPD8275 Approved
0.617 Remote Similarity NPD8276 Approved
0.6159 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6154 Remote Similarity NPD8140 Approved
0.6154 Remote Similarity NPD8307 Discontinued
0.6115 Remote Similarity NPD7260 Phase 2
0.6099 Remote Similarity NPD8086 Approved
0.6099 Remote Similarity NPD8082 Approved
0.6099 Remote Similarity NPD8138 Approved
0.6099 Remote Similarity NPD8083 Approved
0.6099 Remote Similarity NPD8085 Approved
0.6099 Remote Similarity NPD8139 Approved
0.6099 Remote Similarity NPD8084 Approved
0.6093 Remote Similarity NPD8346 Approved
0.6093 Remote Similarity NPD8345 Approved
0.6093 Remote Similarity NPD8347 Approved
0.609 Remote Similarity NPD7319 Approved
0.6076 Remote Similarity NPD6845 Suspended
0.6076 Remote Similarity NPD8338 Approved
0.6069 Remote Similarity NPD6941 Approved
0.6042 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6026 Remote Similarity NPD7736 Approved
0.6014 Remote Similarity NPD8081 Approved
0.6 Remote Similarity NPD7507 Approved
0.6 Remote Similarity NPD8273 Phase 1
0.5988 Remote Similarity NPD6334 Approved
0.5988 Remote Similarity NPD6333 Approved
0.5988 Remote Similarity NPD8414 Discontinued
0.5962 Remote Similarity NPD8293 Discontinued
0.5959 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5956 Remote Similarity NPD46 Approved
0.5956 Remote Similarity NPD6698 Approved
0.5948 Remote Similarity NPD6921 Approved
0.5941 Remote Similarity NPD8389 Clinical (unspecified phase)
0.5926 Remote Similarity NPD7966 Clinical (unspecified phase)
0.5918 Remote Similarity NPD6421 Discontinued
0.5912 Remote Similarity NPD7983 Approved
0.5909 Remote Similarity NPD6370 Approved
0.5894 Remote Similarity NPD7505 Discontinued
0.5892 Remote Similarity NPD8368 Discontinued
0.589 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5882 Remote Similarity NPD8407 Phase 2
0.5878 Remote Similarity NPD7601 Clinical (unspecified phase)
0.585 Remote Similarity NPD8306 Approved
0.585 Remote Similarity NPD8305 Approved
0.5833 Remote Similarity NPD1407 Approved
0.5833 Remote Similarity NPD7492 Approved
0.5811 Remote Similarity NPD6371 Approved
0.58 Remote Similarity NPD8133 Approved
0.5799 Remote Similarity NPD7625 Phase 1
0.5796 Remote Similarity NPD6616 Approved
0.5789 Remote Similarity NPD7115 Discovery
0.5779 Remote Similarity NPD6054 Approved
0.5779 Remote Similarity NPD6319 Approved
0.5764 Remote Similarity NPD8301 Approved
0.5764 Remote Similarity NPD7140 Approved
0.5764 Remote Similarity NPD7139 Approved
0.5764 Remote Similarity NPD8300 Approved
0.5764 Remote Similarity NPD7141 Clinical (unspecified phase)
0.5759 Remote Similarity NPD8360 Approved
0.5759 Remote Similarity NPD7078 Approved
0.5759 Remote Similarity NPD8361 Approved
0.5743 Remote Similarity NPD6413 Approved
0.5742 Remote Similarity NPD8033 Approved
0.5733 Remote Similarity NPD6430 Approved
0.5733 Remote Similarity NPD6429 Approved
0.573 Remote Similarity NPD8470 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6412 Phase 2
0.5677 Remote Similarity NPD8435 Approved
0.5677 Remote Similarity NPD6059 Approved
0.5677 Remote Similarity NPD8377 Approved
0.5677 Remote Similarity NPD8294 Approved
0.5643 Remote Similarity NPD5779 Approved
0.5643 Remote Similarity NPD5778 Approved
0.5641 Remote Similarity NPD8379 Approved
0.5641 Remote Similarity NPD7503 Approved
0.5641 Remote Similarity NPD8335 Approved
0.5641 Remote Similarity NPD6015 Approved
0.5641 Remote Similarity NPD8378 Approved
0.5641 Remote Similarity NPD8296 Approved
0.5641 Remote Similarity NPD6016 Approved
0.5641 Remote Similarity NPD8380 Approved
0.5629 Remote Similarity NPD6882 Approved
0.5629 Remote Similarity NPD8297 Approved
0.5622 Remote Similarity NPD8319 Approved
0.5622 Remote Similarity NPD8320 Phase 1
0.5612 Remote Similarity NPD7838 Discovery
0.5605 Remote Similarity NPD5988 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