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  
Structure MOL file  
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Similar NPs/Drugs  

  Natural Product: NPC478028

Natural Product ID:  NPC478028
Common Name*:   N(1)Ile-Pro-Gly-Trp-Asn-Thr-Pro-Trp-Ala-Cys(2)-OH.cyclo[Asp(1)-Gly-Leu-Pro-Trp-Gly-Cys(2)-Pro-Ser]
IUPAC Name:   (1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylic acid
Synonyms:   BI-32169
Standard InCHIKey:  VXOKYTDMQDFAQT-VJFZWUEESA-N
Standard InCHI:  InChI=1S/C95H125N23O24S2/c1-7-48(4)78-93(139)117-30-14-24-69(117)87(133)102-43-75(123)104-61(34-52-39-98-58-22-12-9-19-55(52)58)84(130)107-63(36-73(96)121)85(131)114-79(50(6)120)94(140)118-31-17-27-72(118)89(135)110-62(35-53-40-99-59-23-13-10-20-56(53)59)83(129)103-49(5)80(126)112-68(95(141)142)46-144-143-45-67-92(138)116-29-16-26-71(116)90(136)111-66(44-119)86(132)108-64(37-74(122)113-78)82(128)101-41-76(124)105-65(32-47(2)3)91(137)115-28-15-25-70(115)88(134)109-60(81(127)100-42-77(125)106-67)33-51-38-97-57-21-11-8-18-54(51)57/h8-13,18-23,38-40,47-50,60-72,78-79,97-99,119-120H,7,14-17,24-37,41-46H2,1-6H3,(H2,96,121)(H,100,127)(H,101,128)(H,102,133)(H,103,129)(H,104,123)(H,105,124)(H,106,125)(H,107,130)(H,108,132)(H,109,134)(H,110,135)(H,111,136)(H,112,126)(H,113,122)(H,114,131)(H,141,142)/t48-,49-,50+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-,79-/m0/s1
SMILES:  CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1)C(=O)NCC(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)NCC(=O)N4)CC7=CNC8=CC=CC=C87)CC(C)C)CO)C(=O)O)C)CC9=CNC1=CC=CC=C19)[C@@H](C)O)CC(=O)N)CC1=CNC2=CC=CC=C21
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   n.a.
PubChem CID:   44584360
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0003297] Organic Polymers
      • [CHEMONTID:0003298] Polypeptides

*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
NPO33685 Streptomyces sp. DSM 14996 Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[15387654]

☑ 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
NPT1814 Individual Protein Glucagon receptor Homo sapiens IC50 = 440 nM PMID[15387654]

☑ 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 NPC478028 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
0.9905 High Similarity NPC478029
0.8947 High Similarity NPC75634
0.8894 High Similarity NPC223791
0.8894 High Similarity NPC107077
0.8626 High Similarity NPC162860
0.8619 High Similarity NPC323927
0.8606 High Similarity NPC155143
0.8558 High Similarity NPC475506
0.8531 High Similarity NPC54420
0.8505 High Similarity NPC110602
0.8505 High Similarity NPC75726
0.8505 High Similarity NPC31385
0.8426 Intermediate Similarity NPC478157
0.8413 Intermediate Similarity NPC473640
0.8364 Intermediate Similarity NPC478158
0.8238 Intermediate Similarity NPC171317
0.8227 Intermediate Similarity NPC281049
0.8203 Intermediate Similarity NPC320968
0.8199 Intermediate Similarity NPC100321
0.8178 Intermediate Similarity NPC153400
0.8084 Intermediate Similarity NPC193761
0.8035 Intermediate Similarity NPC165743
0.8029 Intermediate Similarity NPC213629
0.8028 Intermediate Similarity NPC293917
0.8 Intermediate Similarity NPC476874
0.8 Intermediate Similarity NPC63279
0.7992 Intermediate Similarity NPC125181
0.7992 Intermediate Similarity NPC263117
0.7992 Intermediate Similarity NPC242872
0.7991 Intermediate Similarity NPC475969
0.7991 Intermediate Similarity NPC475859
0.7991 Intermediate Similarity NPC474877
0.7984 Intermediate Similarity NPC477633
0.7982 Intermediate Similarity NPC477714
0.7965 Intermediate Similarity NPC64216
0.7965 Intermediate Similarity NPC325976
0.7965 Intermediate Similarity NPC297642
0.7964 Intermediate Similarity NPC54744
0.7948 Intermediate Similarity NPC470729
0.7948 Intermediate Similarity NPC477176
0.7948 Intermediate Similarity NPC470730
0.7948 Intermediate Similarity NPC477175
0.7913 Intermediate Similarity NPC477177
0.787 Intermediate Similarity NPC69843
0.7857 Intermediate Similarity NPC477715
0.7847 Intermediate Similarity NPC94752
0.7844 Intermediate Similarity NPC473376
0.7792 Intermediate Similarity NPC326363
0.7773 Intermediate Similarity NPC321708
0.7769 Intermediate Similarity NPC321939
0.7745 Intermediate Similarity NPC28945
0.7733 Intermediate Similarity NPC470732
0.7733 Intermediate Similarity NPC470731
0.7725 Intermediate Similarity NPC89987
0.7718 Intermediate Similarity NPC477630
0.7718 Intermediate Similarity NPC477635
0.7662 Intermediate Similarity NPC24370
0.7662 Intermediate Similarity NPC319232
0.7609 Intermediate Similarity NPC155444
0.7597 Intermediate Similarity NPC56109
0.7597 Intermediate Similarity NPC191382
0.7559 Intermediate Similarity NPC17059
0.7544 Intermediate Similarity NPC79386
0.7543 Intermediate Similarity NPC19170
0.7512 Intermediate Similarity NPC294693
0.75 Intermediate Similarity NPC470497
0.749 Intermediate Similarity NPC314056
0.7468 Intermediate Similarity NPC323752
0.7454 Intermediate Similarity NPC117244
0.7454 Intermediate Similarity NPC473763
0.7452 Intermediate Similarity NPC314603
0.7448 Intermediate Similarity NPC285343
0.7447 Intermediate Similarity NPC297862
0.743 Intermediate Similarity NPC478006
0.7429 Intermediate Similarity NPC59269
0.7418 Intermediate Similarity NPC228835
0.7416 Intermediate Similarity NPC469938
0.7412 Intermediate Similarity NPC229348
0.7409 Intermediate Similarity NPC314882
0.7402 Intermediate Similarity NPC478013
0.7382 Intermediate Similarity NPC327095
0.7382 Intermediate Similarity NPC312942
0.7373 Intermediate Similarity NPC243716
0.7353 Intermediate Similarity NPC63031
0.735 Intermediate Similarity NPC40455
0.7349 Intermediate Similarity NPC235684
0.7345 Intermediate Similarity NPC314957
0.7339 Intermediate Similarity NPC473317
0.7331 Intermediate Similarity NPC476491
0.7326 Intermediate Similarity NPC477634
0.7325 Intermediate Similarity NPC82370
0.7322 Intermediate Similarity NPC220852
0.7311 Intermediate Similarity NPC248041
0.7311 Intermediate Similarity NPC283219
0.7311 Intermediate Similarity NPC126709
0.7304 Intermediate Similarity NPC313640
0.7302 Intermediate Similarity NPC15102
0.7299 Intermediate Similarity NPC267885
0.729 Intermediate Similarity NPC163055
0.7287 Intermediate Similarity NPC478012
0.7287 Intermediate Similarity NPC478011
0.7277 Intermediate Similarity NPC476817
0.7264 Intermediate Similarity NPC145885
0.7264 Intermediate Similarity NPC14113
0.7264 Intermediate Similarity NPC84827
0.726 Intermediate Similarity NPC160105
0.7259 Intermediate Similarity NPC314176
0.7256 Intermediate Similarity NPC165495
0.7251 Intermediate Similarity NPC149155
0.7251 Intermediate Similarity NPC203468
0.7251 Intermediate Similarity NPC110500
0.7246 Intermediate Similarity NPC125597
0.7241 Intermediate Similarity NPC238945
0.7234 Intermediate Similarity NPC253987
0.7232 Intermediate Similarity NPC300183
0.723 Intermediate Similarity NPC11126
0.7227 Intermediate Similarity NPC33949
0.7227 Intermediate Similarity NPC478010
0.7227 Intermediate Similarity NPC478009
0.7224 Intermediate Similarity NPC477109
0.7224 Intermediate Similarity NPC477108
0.7224 Intermediate Similarity NPC477107
0.7207 Intermediate Similarity NPC227582
0.7202 Intermediate Similarity NPC175474
0.7198 Intermediate Similarity NPC471192
0.7198 Intermediate Similarity NPC36405
0.7196 Intermediate Similarity NPC91179
0.7188 Intermediate Similarity NPC81654
0.7188 Intermediate Similarity NPC315467
0.7188 Intermediate Similarity NPC195461
0.7188 Intermediate Similarity NPC252338
0.7188 Intermediate Similarity NPC249150
0.7188 Intermediate Similarity NPC49196
0.7188 Intermediate Similarity NPC313985
0.7188 Intermediate Similarity NPC79129
0.7186 Intermediate Similarity NPC475602
0.7184 Intermediate Similarity NPC17487
0.7184 Intermediate Similarity NPC201831
0.7175 Intermediate Similarity NPC50503
0.7167 Intermediate Similarity NPC14288
0.715 Intermediate Similarity NPC213468
0.7143 Intermediate Similarity NPC214142
0.7143 Intermediate Similarity NPC63751
0.7143 Intermediate Similarity NPC308931
0.7143 Intermediate Similarity NPC6865
0.7143 Intermediate Similarity NPC99939
0.7143 Intermediate Similarity NPC153980
0.7125 Intermediate Similarity NPC95240
0.7125 Intermediate Similarity NPC322135
0.7113 Intermediate Similarity NPC261251
0.7103 Intermediate Similarity NPC248454
0.71 Intermediate Similarity NPC72956
0.7098 Intermediate Similarity NPC52557
0.7098 Intermediate Similarity NPC470499
0.7095 Intermediate Similarity NPC54988
0.7095 Intermediate Similarity NPC474561
0.7095 Intermediate Similarity NPC49954
0.7092 Intermediate Similarity NPC476493
0.7091 Intermediate Similarity NPC95783
0.7083 Intermediate Similarity NPC233936
0.7083 Intermediate Similarity NPC100547
0.7082 Intermediate Similarity NPC474412
0.7069 Intermediate Similarity NPC471193
0.7069 Intermediate Similarity NPC471194
0.7067 Intermediate Similarity NPC74413
0.7066 Intermediate Similarity NPC321592
0.7066 Intermediate Similarity NPC54803
0.7062 Intermediate Similarity NPC78020
0.7056 Intermediate Similarity NPC475422
0.7054 Intermediate Similarity NPC223409
0.7051 Intermediate Similarity NPC204491
0.7051 Intermediate Similarity NPC203614
0.7048 Intermediate Similarity NPC476073
0.7043 Intermediate Similarity NPC258062
0.7043 Intermediate Similarity NPC87755
0.7043 Intermediate Similarity NPC127677
0.7042 Intermediate Similarity NPC34580
0.7042 Intermediate Similarity NPC124920
0.7042 Intermediate Similarity NPC304307
0.7042 Intermediate Similarity NPC118559
0.7037 Intermediate Similarity NPC300688
0.7032 Intermediate Similarity NPC315555
0.7031 Intermediate Similarity NPC277350
0.7029 Intermediate Similarity NPC235885
0.7022 Intermediate Similarity NPC131887
0.7021 Intermediate Similarity NPC472285
0.7018 Intermediate Similarity NPC98715
0.7013 Intermediate Similarity NPC469743
0.7013 Intermediate Similarity NPC271862
0.7009 Intermediate Similarity NPC11445
0.7005 Intermediate Similarity NPC71037
0.7 Intermediate Similarity NPC46225
0.7 Intermediate Similarity NPC225821
0.7 Intermediate Similarity NPC311276
0.6996 Remote Similarity NPC87856
0.6996 Remote Similarity NPC151976
0.6992 Remote Similarity NPC472846
0.6992 Remote Similarity NPC473310
0.6991 Remote Similarity NPC219336
0.6991 Remote Similarity NPC313421

  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 NPC478028 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
0.8349 Intermediate Similarity NPD8272 Phase 2
0.8186 Intermediate Similarity NPD8322 Phase 2
0.8102 Intermediate Similarity NPD8493 Clinical (unspecified phase)
0.8091 Intermediate Similarity NPD7971 Clinical (unspecified phase)
0.8091 Intermediate Similarity NPD7970 Approved
0.8028 Intermediate Similarity NPD7621 Clinical (unspecified phase)
0.7974 Intermediate Similarity NPD7711 Discontinued
0.7963 Intermediate Similarity NPD8072 Approved
0.7937 Intermediate Similarity NPD8406 Clinical (unspecified phase)
0.7925 Intermediate Similarity NPD7944 Discontinued
0.7873 Intermediate Similarity NPD8013 Clinical (unspecified phase)
0.7834 Intermediate Similarity NPD8073 Approved
0.7828 Intermediate Similarity NPD7809 Clinical (unspecified phase)
0.7793 Intermediate Similarity NPD7470 Discontinued
0.7773 Intermediate Similarity NPD8110 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD7957 Phase 1
0.7727 Intermediate Similarity NPD7958 Clinical (unspecified phase)
0.7706 Intermediate Similarity NPD7730 Approved
0.7706 Intermediate Similarity NPD7731 Approved
0.7692 Intermediate Similarity NPD7791 Approved
0.7692 Intermediate Similarity NPD7789 Approved
0.7692 Intermediate Similarity NPD7952 Approved
0.7692 Intermediate Similarity NPD7790 Approved
0.7692 Intermediate Similarity NPD7950 Approved
0.7692 Intermediate Similarity NPD7951 Approved
0.7692 Intermediate Similarity NPD7953 Approved
0.7668 Intermediate Similarity NPD7998 Clinical (unspecified phase)
0.7665 Intermediate Similarity NPD8405 Clinical (unspecified phase)
0.7639 Intermediate Similarity NPD7824 Approved
0.7619 Intermediate Similarity NPD7271 Approved
0.7597 Intermediate Similarity NPD7780 Approved
0.7597 Intermediate Similarity NPD7781 Approved
0.7524 Intermediate Similarity NPD6595 Phase 3
0.7524 Intermediate Similarity NPD8464 Clinical (unspecified phase)
0.7456 Intermediate Similarity NPD8112 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD5728 Clinical (unspecified phase)
0.7434 Intermediate Similarity NPD7825 Clinical (unspecified phase)
0.7422 Intermediate Similarity NPD7947 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD8000 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD7594 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD8458 Clinical (unspecified phase)
0.7336 Intermediate Similarity NPD8488 Clinical (unspecified phase)
0.7315 Intermediate Similarity NPD8431 Approved
0.7302 Intermediate Similarity NPD6610 Clinical (unspecified phase)
0.729 Intermediate Similarity NPD2095 Phase 2
0.729 Intermediate Similarity NPD2094 Phase 2
0.729 Intermediate Similarity NPD2092 Phase 2
0.7256 Intermediate Similarity NPD2091 Phase 2
0.7256 Intermediate Similarity NPD2096 Phase 2
0.7251 Intermediate Similarity NPD482 Approved
0.7241 Intermediate Similarity NPD8256 Approved
0.7241 Intermediate Similarity NPD8257 Approved
0.7241 Intermediate Similarity NPD8258 Clinical (unspecified phase)
0.7232 Intermediate Similarity NPD7903 Clinical (unspecified phase)
0.7217 Intermediate Similarity NPD8093 Discontinued
0.7217 Intermediate Similarity NPD749 Clinical (unspecified phase)
0.7216 Intermediate Similarity NPD8284 Discontinued
0.7215 Intermediate Similarity NPD7603 Discontinued
0.7212 Intermediate Similarity NPD7712 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD5426 Phase 3
0.7195 Intermediate Similarity NPD7618 Phase 3
0.7195 Intermediate Similarity NPD7619 Phase 3
0.719 Intermediate Similarity NPD4184 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD4601 Approved
0.7188 Intermediate Similarity NPD4600 Approved
0.7183 Intermediate Similarity NPD6203 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD8484 Phase 2
0.7137 Intermediate Similarity NPD8114 Approved
0.7137 Intermediate Similarity NPD8169 Discontinued
0.7137 Intermediate Similarity NPD8115 Approved
0.7123 Intermediate Similarity NPD750 Phase 2
0.7095 Intermediate Similarity NPD8372 Clinical (unspecified phase)
0.7074 Intermediate Similarity NPD6838 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD8094 Discontinued
0.7031 Intermediate Similarity NPD7001 Phase 3
0.7025 Intermediate Similarity NPD8317 Phase 2
0.7025 Intermediate Similarity NPD8316 Phase 2
0.7021 Intermediate Similarity NPD5818 Discontinued
0.7009 Intermediate Similarity NPD7818 Clinical (unspecified phase)
0.7004 Intermediate Similarity NPD7817 Phase 1
0.7 Intermediate Similarity NPD8289 Discontinued
0.6987 Remote Similarity NPD7717 Approved
0.6987 Remote Similarity NPD7716 Approved
0.6978 Remote Similarity NPD7948 Phase 1
0.6957 Remote Similarity NPD4862 Clinical (unspecified phase)
0.6947 Remote Similarity NPD7778 Approved
0.6947 Remote Similarity NPD53 Approved
0.6947 Remote Similarity NPD7777 Approved
0.6937 Remote Similarity NPD8349 Phase 1
0.693 Remote Similarity NPD7727 Phase 2
0.6926 Remote Similarity NPD8410 Clinical (unspecified phase)
0.6923 Remote Similarity NPD6141 Clinical (unspecified phase)
0.6923 Remote Similarity NPD3961 Discontinued
0.6917 Remote Similarity NPD6173 Approved
0.6913 Remote Similarity NPD8098 Approved
0.6912 Remote Similarity NPD4076 Approved
0.6912 Remote Similarity NPD4079 Approved
0.6908 Remote Similarity NPD7770 Phase 3
0.69 Remote Similarity NPD5721 Clinical (unspecified phase)
0.6897 Remote Similarity NPD7665 Phase 2
0.6897 Remote Similarity NPD7666 Phase 3
0.6889 Remote Similarity NPD8525 Approved
0.6883 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6878 Remote Similarity NPD7823 Clinical (unspecified phase)
0.6866 Remote Similarity NPD3505 Approved
0.6866 Remote Similarity NPD3506 Approved
0.6858 Remote Similarity NPD6449 Clinical (unspecified phase)
0.6849 Remote Similarity NPD7878 Phase 2
0.6842 Remote Similarity NPD6661 Clinical (unspecified phase)
0.6842 Remote Similarity NPD6999 Discontinued
0.6842 Remote Similarity NPD7000 Clinical (unspecified phase)
0.6812 Remote Similarity NPD8248 Clinical (unspecified phase)
0.6811 Remote Similarity NPD7769 Phase 3
0.6798 Remote Similarity NPD8250 Phase 2
0.6789 Remote Similarity NPD2144 Approved
0.6776 Remote Similarity NPD8374 Phase 3
0.6773 Remote Similarity NPD3038 Discontinued
0.6773 Remote Similarity NPD8408 Discontinued
0.6771 Remote Similarity NPD3486 Clinical (unspecified phase)
0.677 Remote Similarity NPD8247 Approved
0.677 Remote Similarity NPD8246 Approved
0.6767 Remote Similarity NPD5901 Discontinued
0.6756 Remote Similarity NPD8240 Discontinued
0.6754 Remote Similarity NPD5003 Discontinued
0.6754 Remote Similarity NPD6664 Approved
0.6752 Remote Similarity NPD2509 Approved
0.6752 Remote Similarity NPD2510 Approved
0.6748 Remote Similarity NPD7688 Phase 1
0.6744 Remote Similarity NPD5069 Clinical (unspecified phase)
0.6743 Remote Similarity NPD4075 Phase 2
0.6734 Remote Similarity NPD8329 Phase 3
0.6733 Remote Similarity NPD7576 Discontinued
0.6727 Remote Similarity NPD5897 Approved
0.6727 Remote Similarity NPD5898 Approved
0.6727 Remote Similarity NPD5899 Approved
0.6726 Remote Similarity NPD6665 Discontinued
0.6726 Remote Similarity NPD6217 Discontinued
0.6721 Remote Similarity NPD8119 Discontinued
0.6709 Remote Similarity NPD8096 Phase 3
0.6709 Remote Similarity NPD8097 Phase 3
0.6706 Remote Similarity NPD8523 Approved
0.6697 Remote Similarity NPD5065 Approved
0.6694 Remote Similarity NPD6615 Clinical (unspecified phase)
0.6681 Remote Similarity NPD6180 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8326 Phase 3
0.6667 Remote Similarity NPD8327 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8325 Phase 3
0.6667 Remote Similarity NPD484 Approved
0.6667 Remote Similarity NPD7070 Clinical (unspecified phase)
0.6653 Remote Similarity NPD2125 Clinical (unspecified phase)
0.6653 Remote Similarity NPD8075 Discontinued
0.6653 Remote Similarity NPD7941 Phase 3
0.6652 Remote Similarity NPD5487 Phase 1
0.6639 Remote Similarity NPD7661 Clinical (unspecified phase)
0.6638 Remote Similarity NPD5017 Discontinued
0.6637 Remote Similarity NPD6178 Phase 3
0.6636 Remote Similarity NPD7865 Approved
0.6624 Remote Similarity NPD8282 Approved
0.6624 Remote Similarity NPD56 Approved
0.6624 Remote Similarity NPD8283 Approved
0.6623 Remote Similarity NPD6249 Phase 2
0.6623 Remote Similarity NPD6248 Phase 2
0.6622 Remote Similarity NPD8021 Approved
0.6622 Remote Similarity NPD8020 Approved
0.6621 Remote Similarity NPD5322 Clinical (unspecified phase)
0.6598 Remote Similarity NPD6995 Phase 1
0.6598 Remote Similarity NPD8271 Discontinued
0.6596 Remote Similarity NPD8421 Discontinued
0.6595 Remote Similarity NPD4501 Approved
0.6595 Remote Similarity NPD4500 Approved
0.6593 Remote Similarity NPD7233 Approved
0.6593 Remote Similarity NPD7234 Approved
0.6593 Remote Similarity NPD4334 Discontinued
0.6591 Remote Similarity NPD6375 Clinical (unspecified phase)
0.659 Remote Similarity NPD2185 Clinical (unspecified phase)
0.6581 Remote Similarity NPD6176 Phase 1
0.658 Remote Similarity NPD7946 Pre-registration
0.6579 Remote Similarity NPD7393 Clinical (unspecified phase)
0.6578 Remote Similarity NPD4426 Clinical (unspecified phase)
0.6571 Remote Similarity NPD8524 Approved
0.657 Remote Similarity NPD6578 Clinical (unspecified phase)
0.6569 Remote Similarity NPD7195 Clinical (unspecified phase)
0.6564 Remote Similarity NPD8063 Discontinued
0.6564 Remote Similarity NPD4499 Approved
0.6562 Remote Similarity NPD8375 Approved
0.6561 Remote Similarity NPD8122 Approved
0.6561 Remote Similarity NPD8123 Approved
0.6559 Remote Similarity NPD6165 Phase 2
0.6559 Remote Similarity NPD6977 Clinical (unspecified phase)
0.6559 Remote Similarity NPD6978 Phase 2
0.6559 Remote Similarity NPD6164 Phase 2
0.6559 Remote Similarity NPD8430 Approved
0.6556 Remote Similarity NPD3393 Approved
0.6556 Remote Similarity NPD3394 Approved
0.6556 Remote Similarity NPD3389 Approved
0.6549 Remote Similarity NPD5590 Clinical (unspecified phase)
0.6544 Remote Similarity NPD2639 Approved
0.6544 Remote Similarity NPD2642 Approved
0.6535 Remote Similarity NPD6630 Clinical (unspecified phase)
0.6532 Remote Similarity NPD8386 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