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: NPC314176

*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
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC = 16.0 ug.mL-1 PMID[512494]

☑ 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 NPC314176 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
0.9958 High Similarity NPC478011
0.9793 High Similarity NPC478012
0.9665 High Similarity NPC314056
0.9625 High Similarity NPC315467
0.9545 High Similarity NPC478013
0.9504 High Similarity NPC478009
0.9344 High Similarity NPC478010
0.9295 High Similarity NPC478006
0.9208 High Similarity NPC314882
0.8577 High Similarity NPC89987
0.8216 Intermediate Similarity NPC24370
0.8216 Intermediate Similarity NPC319232
0.8163 Intermediate Similarity NPC323752
0.8159 Intermediate Similarity NPC478007
0.8099 Intermediate Similarity NPC125597
0.8091 Intermediate Similarity NPC478008
0.805 Intermediate Similarity NPC473317
0.8039 Intermediate Similarity NPC153400
0.8031 Intermediate Similarity NPC477635
0.8031 Intermediate Similarity NPC477630
0.7992 Intermediate Similarity NPC28945
0.7967 Intermediate Similarity NPC326363
0.7944 Intermediate Similarity NPC220852
0.792 Intermediate Similarity NPC285343
0.7868 Intermediate Similarity NPC477633
0.784 Intermediate Similarity NPC325976
0.7778 Intermediate Similarity NPC281049
0.7764 Intermediate Similarity NPC64216
0.7699 Intermediate Similarity NPC478005
0.768 Intermediate Similarity NPC322135
0.7677 Intermediate Similarity NPC82472
0.7659 Intermediate Similarity NPC63279
0.7656 Intermediate Similarity NPC171393
0.7656 Intermediate Similarity NPC295452
0.7654 Intermediate Similarity NPC478157
0.764 Intermediate Similarity NPC100547
0.7638 Intermediate Similarity NPC477634
0.7628 Intermediate Similarity NPC297642
0.7613 Intermediate Similarity NPC54744
0.761 Intermediate Similarity NPC223409
0.761 Intermediate Similarity NPC95240
0.76 Intermediate Similarity NPC124920
0.76 Intermediate Similarity NPC304307
0.76 Intermediate Similarity NPC118559
0.76 Intermediate Similarity NPC261251
0.76 Intermediate Similarity NPC34580
0.7593 Intermediate Similarity NPC478158
0.7589 Intermediate Similarity NPC323198
0.7579 Intermediate Similarity NPC14288
0.756 Intermediate Similarity NPC214142
0.7549 Intermediate Similarity NPC54803
0.7549 Intermediate Similarity NPC165743
0.7549 Intermediate Similarity NPC321592
0.751 Intermediate Similarity NPC475859
0.751 Intermediate Similarity NPC475969
0.75 Intermediate Similarity NPC184225
0.7473 Intermediate Similarity NPC321939
0.7471 Intermediate Similarity NPC470784
0.747 Intermediate Similarity NPC470730
0.747 Intermediate Similarity NPC477175
0.7461 Intermediate Similarity NPC477549
0.746 Intermediate Similarity NPC313804
0.746 Intermediate Similarity NPC315804
0.7459 Intermediate Similarity NPC320968
0.7451 Intermediate Similarity NPC284888
0.7441 Intermediate Similarity NPC474877
0.7432 Intermediate Similarity NPC184680
0.7429 Intermediate Similarity NPC75634
0.7422 Intermediate Similarity NPC33064
0.7422 Intermediate Similarity NPC245055
0.7403 Intermediate Similarity NPC470785
0.7402 Intermediate Similarity NPC477176
0.7402 Intermediate Similarity NPC470729
0.7391 Intermediate Similarity NPC186351
0.7391 Intermediate Similarity NPC244536
0.7377 Intermediate Similarity NPC162860
0.7373 Intermediate Similarity NPC477177
0.7366 Intermediate Similarity NPC88008
0.7355 Intermediate Similarity NPC473376
0.7344 Intermediate Similarity NPC476874
0.7326 Intermediate Similarity NPC272549
0.7323 Intermediate Similarity NPC323244
0.7321 Intermediate Similarity NPC315893
0.7321 Intermediate Similarity NPC316110
0.7321 Intermediate Similarity NPC313587
0.7314 Intermediate Similarity NPC476098
0.7295 Intermediate Similarity NPC54420
0.7287 Intermediate Similarity NPC75726
0.7287 Intermediate Similarity NPC31385
0.7287 Intermediate Similarity NPC110602
0.728 Intermediate Similarity NPC303658
0.7276 Intermediate Similarity NPC328924
0.7269 Intermediate Similarity NPC478029
0.7261 Intermediate Similarity NPC45459
0.7261 Intermediate Similarity NPC315491
0.7259 Intermediate Similarity NPC478028
0.7256 Intermediate Similarity NPC181081
0.7231 Intermediate Similarity NPC15801
0.7227 Intermediate Similarity NPC56109
0.7227 Intermediate Similarity NPC191382
0.7224 Intermediate Similarity NPC323927
0.7222 Intermediate Similarity NPC74619
0.7216 Intermediate Similarity NPC125181
0.7216 Intermediate Similarity NPC242872
0.7216 Intermediate Similarity NPC263117
0.7206 Intermediate Similarity NPC5145
0.7203 Intermediate Similarity NPC41679
0.72 Intermediate Similarity NPC117980
0.72 Intermediate Similarity NPC74969
0.7191 Intermediate Similarity NPC14812
0.7165 Intermediate Similarity NPC478141
0.7165 Intermediate Similarity NPC155444
0.716 Intermediate Similarity NPC194740
0.716 Intermediate Similarity NPC475506
0.7143 Intermediate Similarity NPC477516
0.7137 Intermediate Similarity NPC474183
0.7131 Intermediate Similarity NPC155143
0.7128 Intermediate Similarity NPC260909
0.7127 Intermediate Similarity NPC473800
0.7126 Intermediate Similarity NPC60621
0.7121 Intermediate Similarity NPC39092
0.7117 Intermediate Similarity NPC472789
0.7109 Intermediate Similarity NPC19170
0.7103 Intermediate Similarity NPC79386
0.7103 Intermediate Similarity NPC305984
0.71 Intermediate Similarity NPC189079
0.7098 Intermediate Similarity NPC220851
0.7093 Intermediate Similarity NPC33949
0.7085 Intermediate Similarity NPC316403
0.7083 Intermediate Similarity NPC81175
0.7078 Intermediate Similarity NPC100321
0.7075 Intermediate Similarity NPC264285
0.707 Intermediate Similarity NPC475271
0.7063 Intermediate Similarity NPC469928
0.7061 Intermediate Similarity NPC295228
0.7061 Intermediate Similarity NPC193761
0.7059 Intermediate Similarity NPC475746
0.7057 Intermediate Similarity NPC473312
0.7054 Intermediate Similarity NPC294693
0.7054 Intermediate Similarity NPC157931
0.7052 Intermediate Similarity NPC471080
0.7052 Intermediate Similarity NPC469592
0.7049 Intermediate Similarity NPC213308
0.7048 Intermediate Similarity NPC303374
0.7046 Intermediate Similarity NPC237901
0.7046 Intermediate Similarity NPC195788
0.7041 Intermediate Similarity NPC315499
0.7041 Intermediate Similarity NPC178858
0.7037 Intermediate Similarity NPC473640
0.7037 Intermediate Similarity NPC306376
0.7036 Intermediate Similarity NPC472285
0.7033 Intermediate Similarity NPC150447
0.7031 Intermediate Similarity NPC16352
0.7031 Intermediate Similarity NPC31097
0.7028 Intermediate Similarity NPC223791
0.7028 Intermediate Similarity NPC476116
0.7028 Intermediate Similarity NPC107077
0.7027 Intermediate Similarity NPC297862
0.7027 Intermediate Similarity NPC471762
0.7016 Intermediate Similarity NPC270918
0.7008 Intermediate Similarity NPC469594
0.7008 Intermediate Similarity NPC477714
0.7004 Intermediate Similarity NPC470500
0.7004 Intermediate Similarity NPC475070
0.7 Intermediate Similarity NPC133609
0.6996 Remote Similarity NPC471192
0.6996 Remote Similarity NPC156704
0.6996 Remote Similarity NPC470731
0.6996 Remote Similarity NPC330009
0.6992 Remote Similarity NPC474896
0.6988 Remote Similarity NPC6215
0.6988 Remote Similarity NPC470126
0.6984 Remote Similarity NPC74562
0.6984 Remote Similarity NPC316181
0.6984 Remote Similarity NPC151781
0.6984 Remote Similarity NPC266931
0.6984 Remote Similarity NPC229348
0.6981 Remote Similarity NPC475816
0.698 Remote Similarity NPC470497
0.6971 Remote Similarity NPC99666
0.6971 Remote Similarity NPC284685
0.6969 Remote Similarity NPC476041
0.6969 Remote Similarity NPC477715
0.6969 Remote Similarity NPC304926
0.6967 Remote Similarity NPC171317
0.6965 Remote Similarity NPC253987
0.6965 Remote Similarity NPC280272
0.6953 Remote Similarity NPC272174
0.6952 Remote Similarity NPC471891
0.6952 Remote Similarity NPC116701
0.6947 Remote Similarity NPC207686
0.6944 Remote Similarity NPC471193
0.6944 Remote Similarity NPC471194
0.6944 Remote Similarity NPC153980
0.6944 Remote Similarity NPC6865
0.6939 Remote Similarity NPC293917
0.6935 Remote Similarity NPC69843
0.6929 Remote Similarity NPC470732
0.6929 Remote Similarity NPC476114
0.6926 Remote Similarity NPC9482

  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 NPC314176 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
0.7851 Intermediate Similarity NPD8405 Clinical (unspecified phase)
0.7631 Intermediate Similarity NPD7603 Discontinued
0.7601 Intermediate Similarity NPD7655 Discontinued
0.751 Intermediate Similarity NPD7971 Clinical (unspecified phase)
0.751 Intermediate Similarity NPD7970 Approved
0.7459 Intermediate Similarity NPD7470 Discontinued
0.7422 Intermediate Similarity NPD7807 Clinical (unspecified phase)
0.7406 Intermediate Similarity NPD8255 Phase 2
0.7391 Intermediate Similarity NPD4086 Phase 1
0.7391 Intermediate Similarity NPD8430 Approved
0.7379 Intermediate Similarity NPD8406 Clinical (unspecified phase)
0.7371 Intermediate Similarity NPD8356 Approved
0.7366 Intermediate Similarity NPD8493 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD8272 Phase 2
0.7347 Intermediate Similarity NPD7809 Clinical (unspecified phase)
0.7344 Intermediate Similarity NPD4885 Approved
0.7326 Intermediate Similarity NPD8421 Discontinued
0.7315 Intermediate Similarity NPD7558 Phase 2
0.7303 Intermediate Similarity NPD8442 Discontinued
0.7303 Intermediate Similarity NPD8247 Approved
0.7303 Intermediate Similarity NPD8246 Approved
0.7279 Intermediate Similarity NPD8284 Discontinued
0.7261 Intermediate Similarity NPD484 Approved
0.7248 Intermediate Similarity NPD5040 Clinical (unspecified phase)
0.7247 Intermediate Similarity NPD8524 Approved
0.724 Intermediate Similarity NPD7823 Clinical (unspecified phase)
0.7233 Intermediate Similarity NPD6824 Clinical (unspecified phase)
0.7229 Intermediate Similarity NPD8112 Clinical (unspecified phase)
0.7227 Intermediate Similarity NPD7780 Approved
0.7227 Intermediate Similarity NPD7781 Approved
0.721 Intermediate Similarity NPD7689 Approved
0.72 Intermediate Similarity NPD5612 Discontinued
0.7181 Intermediate Similarity NPD7952 Approved
0.7181 Intermediate Similarity NPD7950 Approved
0.7181 Intermediate Similarity NPD7791 Approved
0.7181 Intermediate Similarity NPD7790 Approved
0.7181 Intermediate Similarity NPD7789 Approved
0.7181 Intermediate Similarity NPD7951 Approved
0.7181 Intermediate Similarity NPD7953 Approved
0.718 Intermediate Similarity NPD4558 Phase 2
0.7177 Intermediate Similarity NPD8013 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD8310 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD7903 Clinical (unspecified phase)
0.7137 Intermediate Similarity NPD7948 Phase 1
0.7132 Intermediate Similarity NPD7589 Clinical (unspecified phase)
0.7132 Intermediate Similarity NPD5483 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD8459 Approved
0.7128 Intermediate Similarity NPD8460 Approved
0.7121 Intermediate Similarity NPD7731 Approved
0.7121 Intermediate Similarity NPD8292 Phase 2
0.7121 Intermediate Similarity NPD7730 Approved
0.7117 Intermediate Similarity NPD7181 Phase 3
0.7102 Intermediate Similarity NPD8072 Approved
0.7093 Intermediate Similarity NPD8489 Phase 1
0.709 Intermediate Similarity NPD8101 Phase 3
0.7085 Intermediate Similarity NPD6838 Clinical (unspecified phase)
0.7082 Intermediate Similarity NPD7711 Discontinued
0.708 Intermediate Similarity NPD7594 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD8093 Discontinued
0.7077 Intermediate Similarity NPD8119 Discontinued
0.7076 Intermediate Similarity NPD8363 Approved
0.7076 Intermediate Similarity NPD8364 Approved
0.7073 Intermediate Similarity NPD8349 Phase 1
0.7066 Intermediate Similarity NPD7824 Approved
0.7061 Intermediate Similarity NPD8073 Approved
0.7052 Intermediate Similarity NPD8094 Discontinued
0.7046 Intermediate Similarity NPD8465 Approved
0.7046 Intermediate Similarity NPD8467 Approved
0.7046 Intermediate Similarity NPD8466 Approved
0.7045 Intermediate Similarity NPD8016 Phase 3
0.7045 Intermediate Similarity NPD7403 Phase 1
0.7045 Intermediate Similarity NPD8017 Clinical (unspecified phase)
0.7043 Intermediate Similarity NPD7271 Approved
0.7028 Intermediate Similarity NPD8525 Approved
0.7028 Intermediate Similarity NPD2125 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD8365 Clinical (unspecified phase)
0.7024 Intermediate Similarity NPD4897 Phase 2
0.7012 Intermediate Similarity NPD5575 Clinical (unspecified phase)
0.7004 Intermediate Similarity NPD7967 Discontinued
0.7004 Intermediate Similarity NPD8169 Discontinued
0.6992 Remote Similarity NPD5507 Approved
0.6992 Remote Similarity NPD5506 Approved
0.6981 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6978 Remote Similarity NPD8100 Phase 3
0.6971 Remote Similarity NPD7955 Approved
0.6971 Remote Similarity NPD7956 Approved
0.6962 Remote Similarity NPD5559 Phase 2
0.6952 Remote Similarity NPD6276 Discontinued
0.695 Remote Similarity NPD7426 Phase 1
0.695 Remote Similarity NPD8289 Discontinued
0.6949 Remote Similarity NPD8463 Approved
0.6947 Remote Similarity NPD7797 Approved
0.6947 Remote Similarity NPD8425 Approved
0.6947 Remote Similarity NPD7796 Approved
0.6947 Remote Similarity NPD8426 Approved
0.6945 Remote Similarity NPD5867 Clinical (unspecified phase)
0.6944 Remote Similarity NPD7069 Discontinued
0.694 Remote Similarity NPD5018 Phase 3
0.6939 Remote Similarity NPD7621 Clinical (unspecified phase)
0.6938 Remote Similarity NPD6753 Phase 1
0.6938 Remote Similarity NPD6752 Phase 1
0.6932 Remote Similarity NPD4900 Clinical (unspecified phase)
0.6931 Remote Similarity NPD6456 Discontinued
0.6926 Remote Similarity NPD8429 Approved
0.6926 Remote Similarity NPD8428 Approved
0.6926 Remote Similarity NPD8427 Approved
0.6923 Remote Similarity NPD6165 Phase 2
0.6923 Remote Similarity NPD6164 Phase 2
0.6914 Remote Similarity NPD7944 Discontinued
0.69 Remote Similarity NPD5482 Discontinued
0.6889 Remote Similarity NPD8250 Phase 2
0.6886 Remote Similarity NPD4926 Clinical (unspecified phase)
0.6885 Remote Similarity NPD8075 Discontinued
0.6884 Remote Similarity NPD7708 Approved
0.6883 Remote Similarity NPD4511 Phase 1
0.688 Remote Similarity NPD7729 Clinical (unspecified phase)
0.6877 Remote Similarity NPD6230 Discontinued
0.6873 Remote Similarity NPD8091 Phase 3
0.6873 Remote Similarity NPD6173 Approved
0.687 Remote Similarity NPD8052 Clinical (unspecified phase)
0.6865 Remote Similarity NPD7998 Clinical (unspecified phase)
0.6863 Remote Similarity NPD7112 Discontinued
0.686 Remote Similarity NPD7726 Phase 1
0.6855 Remote Similarity NPD5721 Clinical (unspecified phase)
0.6853 Remote Similarity NPD7947 Clinical (unspecified phase)
0.6846 Remote Similarity NPD7803 Approved
0.6846 Remote Similarity NPD8110 Clinical (unspecified phase)
0.6844 Remote Similarity NPD8106 Phase 2
0.6842 Remote Similarity NPD4601 Approved
0.6842 Remote Similarity NPD4600 Approved
0.684 Remote Similarity NPD4862 Clinical (unspecified phase)
0.684 Remote Similarity NPD7958 Clinical (unspecified phase)
0.684 Remote Similarity NPD7957 Phase 1
0.6836 Remote Similarity NPD8271 Discontinued
0.6824 Remote Similarity NPD5148 Clinical (unspecified phase)
0.6824 Remote Similarity NPD5149 Phase 2
0.6822 Remote Similarity NPD6242 Discontinued
0.6818 Remote Similarity NPD5015 Clinical (unspecified phase)
0.6809 Remote Similarity NPD8109 Clinical (unspecified phase)
0.6803 Remote Similarity NPD6517 Phase 3
0.6803 Remote Similarity NPD6716 Phase 1
0.6802 Remote Similarity NPD3814 Phase 1
0.6801 Remote Similarity NPD8102 Discontinued
0.68 Remote Similarity NPD7712 Clinical (unspecified phase)
0.68 Remote Similarity NPD5901 Discontinued
0.679 Remote Similarity NPD8359 Phase 2
0.679 Remote Similarity NPD7486 Phase 1
0.6788 Remote Similarity NPD6724 Clinical (unspecified phase)
0.6786 Remote Similarity NPD2916 Discontinued
0.6773 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6773 Remote Similarity NPD4901 Clinical (unspecified phase)
0.6772 Remote Similarity NPD5067 Phase 2
0.6772 Remote Similarity NPD5066 Phase 2
0.6768 Remote Similarity NPD7710 Clinical (unspecified phase)
0.6766 Remote Similarity NPD8279 Clinical (unspecified phase)
0.6764 Remote Similarity NPD8370 Discontinued
0.6763 Remote Similarity NPD5116 Phase 1
0.6762 Remote Similarity NPD6665 Discontinued
0.6762 Remote Similarity NPD6773 Clinical (unspecified phase)
0.6747 Remote Similarity NPD7817 Phase 1
0.6746 Remote Similarity NPD1392 Approved
0.6744 Remote Similarity NPD3354 Phase 2
0.6744 Remote Similarity NPD6568 Discontinued
0.6742 Remote Similarity NPD4454 Phase 2
0.6742 Remote Similarity NPD3006 Discontinued
0.6732 Remote Similarity NPD7825 Clinical (unspecified phase)
0.6731 Remote Similarity NPD5147 Discontinued
0.6729 Remote Similarity NPD7025 Clinical (unspecified phase)
0.6727 Remote Similarity NPD7859 Phase 2
0.6726 Remote Similarity NPD8288 Phase 2
0.6726 Remote Similarity NPD8287 Phase 1
0.6726 Remote Similarity NPD3343 Phase 3
0.6719 Remote Similarity NPD2509 Approved
0.6719 Remote Similarity NPD2510 Approved
0.6719 Remote Similarity NPD6376 Discontinued
0.6718 Remote Similarity NPD7194 Discontinued
0.6708 Remote Similarity NPD5728 Clinical (unspecified phase)
0.6707 Remote Similarity NPD7619 Phase 3
0.6707 Remote Similarity NPD7618 Phase 3
0.6706 Remote Similarity NPD7001 Phase 3
0.6706 Remote Similarity NPD3003 Approved
0.6705 Remote Similarity NPD7980 Clinical (unspecified phase)
0.6705 Remote Similarity NPD5014 Discontinued
0.6703 Remote Similarity NPD6228 Discontinued
0.6702 Remote Similarity NPD6023 Discontinued
0.6692 Remote Similarity NPD3263 Phase 3
0.668 Remote Similarity NPD5632 Approved
0.668 Remote Similarity NPD7222 Phase 2
0.668 Remote Similarity NPD7818 Clinical (unspecified phase)
0.668 Remote Similarity NPD8410 Clinical (unspecified phase)
0.6679 Remote Similarity NPD5046 Discontinued
0.6679 Remote Similarity NPD3914 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3394 Approved
0.6667 Remote Similarity NPD3389 Approved
0.6667 Remote Similarity NPD3393 Approved
0.6667 Remote Similarity NPD8321 Discontinued
0.6667 Remote Similarity NPD5450 Discontinued
0.6667 Remote Similarity NPD6494 Phase 2
0.6667 Remote Similarity NPD4080 Discontinued
0.6667 Remote Similarity NPD6742 Phase 2

  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