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: NPC478029

Natural Product ID:  NPC478029
Common Name*:   N(1)Ile-Pro-Gly-Trp-Asn-Thr-Pro-Trp-Ala-Cys(2)-OMe.cyclo[Asp(1)-Gly-Leu-Pro-Trp-Gly-Cys(2)-Pro-Ser]
IUPAC Name:   methyl (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-carboxylate
Synonyms:  
Standard InCHIKey:  DIYKCNUJDOKJCM-FZVOVPNHSA-N
Standard InCHI:  InChI=1S/C96H127N23O24S2/c1-8-49(4)79-94(140)118-31-15-25-70(118)88(134)103-44-76(124)105-62(35-53-40-99-59-23-13-10-20-56(53)59)85(131)108-64(37-74(97)122)86(132)115-80(51(6)121)95(141)119-32-18-28-73(119)90(136)111-63(36-54-41-100-60-24-14-11-21-57(54)60)84(130)104-50(5)81(127)113-69(96(142)143-7)47-145-144-46-68-93(139)117-30-17-27-72(117)91(137)112-67(45-120)87(133)109-65(38-75(123)114-79)83(129)102-42-77(125)106-66(33-48(2)3)92(138)116-29-16-26-71(116)89(135)110-61(82(128)101-43-78(126)107-68)34-52-39-98-58-22-12-9-19-55(52)58/h9-14,19-24,39-41,48-51,61-73,79-80,98-100,120-121H,8,15-18,25-38,42-47H2,1-7H3,(H2,97,122)(H,101,128)(H,102,129)(H,103,134)(H,104,130)(H,105,124)(H,106,125)(H,107,126)(H,108,131)(H,109,133)(H,110,135)(H,111,136)(H,112,137)(H,113,127)(H,114,123)(H,115,132)/t49-,50-,51+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-,80-/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)OC)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:   44584363
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 = 320 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 NPC478029 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 NPC478028
0.8863 High Similarity NPC75634
0.881 High Similarity NPC223791
0.881 High Similarity NPC107077
0.8545 High Similarity NPC162860
0.8538 High Similarity NPC323927
0.8524 High Similarity NPC155143
0.8519 High Similarity NPC478157
0.8476 Intermediate Similarity NPC475506
0.8458 Intermediate Similarity NPC478158
0.8451 Intermediate Similarity NPC54420
0.8426 Intermediate Similarity NPC110602
0.8426 Intermediate Similarity NPC31385
0.8426 Intermediate Similarity NPC75726
0.8333 Intermediate Similarity NPC473640
0.8318 Intermediate Similarity NPC281049
0.8178 Intermediate Similarity NPC193761
0.816 Intermediate Similarity NPC171317
0.8128 Intermediate Similarity NPC320968
0.8122 Intermediate Similarity NPC100321
0.8109 Intermediate Similarity NPC153400
0.8093 Intermediate Similarity NPC476874
0.8074 Intermediate Similarity NPC263117
0.8074 Intermediate Similarity NPC242872
0.8074 Intermediate Similarity NPC125181
0.8054 Intermediate Similarity NPC54744
0.8053 Intermediate Similarity NPC64216
0.7965 Intermediate Similarity NPC165743
0.7953 Intermediate Similarity NPC293917
0.7952 Intermediate Similarity NPC213629
0.7931 Intermediate Similarity NPC63279
0.7922 Intermediate Similarity NPC477633
0.7922 Intermediate Similarity NPC474877
0.7922 Intermediate Similarity NPC475969
0.7922 Intermediate Similarity NPC475859
0.7911 Intermediate Similarity NPC477714
0.7897 Intermediate Similarity NPC297642
0.7897 Intermediate Similarity NPC325976
0.7879 Intermediate Similarity NPC477176
0.7879 Intermediate Similarity NPC470730
0.7879 Intermediate Similarity NPC470729
0.7879 Intermediate Similarity NPC477175
0.7849 Intermediate Similarity NPC321939
0.7845 Intermediate Similarity NPC477177
0.7802 Intermediate Similarity NPC69843
0.7788 Intermediate Similarity NPC477715
0.7773 Intermediate Similarity NPC94752
0.7773 Intermediate Similarity NPC473376
0.7735 Intermediate Similarity NPC89987
0.7725 Intermediate Similarity NPC326363
0.77 Intermediate Similarity NPC321708
0.7696 Intermediate Similarity NPC155444
0.7682 Intermediate Similarity NPC191382
0.7682 Intermediate Similarity NPC56109
0.7679 Intermediate Similarity NPC28945
0.7672 Intermediate Similarity NPC24370
0.7672 Intermediate Similarity NPC319232
0.7665 Intermediate Similarity NPC470732
0.7665 Intermediate Similarity NPC470731
0.7654 Intermediate Similarity NPC477630
0.7654 Intermediate Similarity NPC477635
0.7553 Intermediate Similarity NPC323752
0.7531 Intermediate Similarity NPC285343
0.75 Intermediate Similarity NPC314056
0.749 Intermediate Similarity NPC314882
0.7488 Intermediate Similarity NPC17059
0.7479 Intermediate Similarity NPC19170
0.7478 Intermediate Similarity NPC79386
0.7443 Intermediate Similarity NPC294693
0.744 Intermediate Similarity NPC478006
0.7432 Intermediate Similarity NPC470497
0.7424 Intermediate Similarity NPC229348
0.7412 Intermediate Similarity NPC478013
0.7406 Intermediate Similarity NPC220852
0.7385 Intermediate Similarity NPC473763
0.7385 Intermediate Similarity NPC117244
0.7384 Intermediate Similarity NPC297862
0.7381 Intermediate Similarity NPC314603
0.7361 Intermediate Similarity NPC235684
0.7358 Intermediate Similarity NPC59269
0.7349 Intermediate Similarity NPC228835
0.7346 Intermediate Similarity NPC469938
0.7331 Intermediate Similarity NPC125597
0.7319 Intermediate Similarity NPC253987
0.7319 Intermediate Similarity NPC327095
0.7319 Intermediate Similarity NPC312942
0.7316 Intermediate Similarity NPC313640
0.7306 Intermediate Similarity NPC243716
0.7297 Intermediate Similarity NPC478011
0.7297 Intermediate Similarity NPC478012
0.7292 Intermediate Similarity NPC63031
0.7288 Intermediate Similarity NPC40455
0.7284 Intermediate Similarity NPC36405
0.7281 Intermediate Similarity NPC314957
0.7277 Intermediate Similarity NPC473317
0.7269 Intermediate Similarity NPC477634
0.7269 Intermediate Similarity NPC476491
0.7269 Intermediate Similarity NPC314176
0.7261 Intermediate Similarity NPC82370
0.7243 Intermediate Similarity NPC248041
0.7243 Intermediate Similarity NPC283219
0.7243 Intermediate Similarity NPC126709
0.7238 Intermediate Similarity NPC33949
0.7237 Intermediate Similarity NPC478010
0.7237 Intermediate Similarity NPC478009
0.7235 Intermediate Similarity NPC15102
0.723 Intermediate Similarity NPC267885
0.7222 Intermediate Similarity NPC163055
0.7215 Intermediate Similarity NPC175474
0.7215 Intermediate Similarity NPC476817
0.72 Intermediate Similarity NPC49196
0.72 Intermediate Similarity NPC249150
0.72 Intermediate Similarity NPC195461
0.72 Intermediate Similarity NPC79129
0.72 Intermediate Similarity NPC313985
0.72 Intermediate Similarity NPC81654
0.7198 Intermediate Similarity NPC475602
0.7198 Intermediate Similarity NPC315467
0.7196 Intermediate Similarity NPC84827
0.7196 Intermediate Similarity NPC145885
0.7196 Intermediate Similarity NPC14113
0.719 Intermediate Similarity NPC160105
0.7189 Intermediate Similarity NPC165495
0.7183 Intermediate Similarity NPC110500
0.7183 Intermediate Similarity NPC149155
0.7183 Intermediate Similarity NPC203468
0.7179 Intermediate Similarity NPC238945
0.7178 Intermediate Similarity NPC14288
0.7168 Intermediate Similarity NPC300183
0.7166 Intermediate Similarity NPC477107
0.7166 Intermediate Similarity NPC477108
0.7166 Intermediate Similarity NPC477109
0.7163 Intermediate Similarity NPC11126
0.7143 Intermediate Similarity NPC227582
0.7137 Intermediate Similarity NPC95240
0.7137 Intermediate Similarity NPC471192
0.7137 Intermediate Similarity NPC322135
0.713 Intermediate Similarity NPC91179
0.7126 Intermediate Similarity NPC201831
0.7126 Intermediate Similarity NPC17487
0.7125 Intermediate Similarity NPC261251
0.7124 Intermediate Similarity NPC252338
0.7118 Intermediate Similarity NPC277350
0.7111 Intermediate Similarity NPC52557
0.7111 Intermediate Similarity NPC50503
0.7111 Intermediate Similarity NPC470499
0.7103 Intermediate Similarity NPC476493
0.7095 Intermediate Similarity NPC100547
0.7094 Intermediate Similarity NPC474412
0.7083 Intermediate Similarity NPC214142
0.7083 Intermediate Similarity NPC213468
0.7082 Intermediate Similarity NPC6865
0.7082 Intermediate Similarity NPC153980
0.708 Intermediate Similarity NPC313421
0.708 Intermediate Similarity NPC74413
0.7078 Intermediate Similarity NPC99939
0.7078 Intermediate Similarity NPC321592
0.7078 Intermediate Similarity NPC308931
0.7078 Intermediate Similarity NPC54803
0.7075 Intermediate Similarity NPC63751
0.707 Intermediate Similarity NPC472846
0.7066 Intermediate Similarity NPC223409
0.7063 Intermediate Similarity NPC14812
0.7054 Intermediate Similarity NPC34580
0.7054 Intermediate Similarity NPC124920
0.7054 Intermediate Similarity NPC304307
0.7054 Intermediate Similarity NPC118559
0.7042 Intermediate Similarity NPC235885
0.7039 Intermediate Similarity NPC72956
0.7037 Intermediate Similarity NPC248454
0.7033 Intermediate Similarity NPC15801
0.7028 Intermediate Similarity NPC54988
0.7028 Intermediate Similarity NPC474561
0.7028 Intermediate Similarity NPC49954
0.7027 Intermediate Similarity NPC95783
0.7026 Intermediate Similarity NPC469743
0.7018 Intermediate Similarity NPC71037
0.7018 Intermediate Similarity NPC233936
0.7014 Intermediate Similarity NPC311276
0.7012 Intermediate Similarity NPC472762
0.7009 Intermediate Similarity NPC471194
0.7009 Intermediate Similarity NPC471193
0.7 Intermediate Similarity NPC280290
0.6996 Remote Similarity NPC475422
0.6996 Remote Similarity NPC234999
0.6995 Remote Similarity NPC78020
0.6992 Remote Similarity NPC204491
0.6992 Remote Similarity NPC203614
0.6987 Remote Similarity NPC476073
0.6987 Remote Similarity NPC471506
0.6987 Remote Similarity NPC260900
0.6987 Remote Similarity NPC2395
0.6984 Remote Similarity NPC471564
0.6983 Remote Similarity NPC475258
0.6983 Remote Similarity NPC127677
0.6983 Remote Similarity NPC87755
0.6983 Remote Similarity NPC258062
0.698 Remote Similarity NPC323198
0.698 Remote Similarity NPC70155
0.6976 Remote Similarity NPC472207

  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 NPC478029 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
0.8271 Intermediate Similarity NPD8272 Phase 2
0.8111 Intermediate Similarity NPD8322 Phase 2
0.8028 Intermediate Similarity NPD8493 Clinical (unspecified phase)
0.8018 Intermediate Similarity NPD7970 Approved
0.8018 Intermediate Similarity NPD7971 Clinical (unspecified phase)
0.7972 Intermediate Similarity NPD8072 Approved
0.7953 Intermediate Similarity NPD7621 Clinical (unspecified phase)
0.7946 Intermediate Similarity NPD8406 Clinical (unspecified phase)
0.7904 Intermediate Similarity NPD7711 Discontinued
0.785 Intermediate Similarity NPD7944 Discontinued
0.7844 Intermediate Similarity NPD8073 Approved
0.7803 Intermediate Similarity NPD8013 Clinical (unspecified phase)
0.7803 Intermediate Similarity NPD7470 Discontinued
0.7792 Intermediate Similarity NPD7731 Approved
0.7792 Intermediate Similarity NPD7730 Approved
0.7778 Intermediate Similarity NPD7789 Approved
0.7778 Intermediate Similarity NPD7953 Approved
0.7778 Intermediate Similarity NPD7790 Approved
0.7778 Intermediate Similarity NPD7951 Approved
0.7778 Intermediate Similarity NPD7952 Approved
0.7778 Intermediate Similarity NPD7791 Approved
0.7778 Intermediate Similarity NPD7950 Approved
0.7758 Intermediate Similarity NPD7809 Clinical (unspecified phase)
0.7738 Intermediate Similarity NPD7957 Phase 1
0.7738 Intermediate Similarity NPD7958 Clinical (unspecified phase)
0.7725 Intermediate Similarity NPD7824 Approved
0.7706 Intermediate Similarity NPD7271 Approved
0.77 Intermediate Similarity NPD8110 Clinical (unspecified phase)
0.7682 Intermediate Similarity NPD7781 Approved
0.7682 Intermediate Similarity NPD7780 Approved
0.76 Intermediate Similarity NPD7998 Clinical (unspecified phase)
0.7598 Intermediate Similarity NPD8405 Clinical (unspecified phase)
0.7467 Intermediate Similarity NPD8112 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD6595 Phase 3
0.7453 Intermediate Similarity NPD8464 Clinical (unspecified phase)
0.7434 Intermediate Similarity NPD7947 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD5728 Clinical (unspecified phase)
0.738 Intermediate Similarity NPD7594 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD7825 Clinical (unspecified phase)
0.7328 Intermediate Similarity NPD8000 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD8458 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD8488 Clinical (unspecified phase)
0.7253 Intermediate Similarity NPD8257 Approved
0.7253 Intermediate Similarity NPD8258 Clinical (unspecified phase)
0.7253 Intermediate Similarity NPD8256 Approved
0.7248 Intermediate Similarity NPD8431 Approved
0.7244 Intermediate Similarity NPD7903 Clinical (unspecified phase)
0.7235 Intermediate Similarity NPD6610 Clinical (unspecified phase)
0.7227 Intermediate Similarity NPD8284 Discontinued
0.7222 Intermediate Similarity NPD2095 Phase 2
0.7222 Intermediate Similarity NPD2094 Phase 2
0.7222 Intermediate Similarity NPD2092 Phase 2
0.72 Intermediate Similarity NPD4601 Approved
0.72 Intermediate Similarity NPD4600 Approved
0.7189 Intermediate Similarity NPD2091 Phase 2
0.7189 Intermediate Similarity NPD2096 Phase 2
0.7183 Intermediate Similarity NPD482 Approved
0.7178 Intermediate Similarity NPD8372 Clinical (unspecified phase)
0.7155 Intermediate Similarity NPD8093 Discontinued
0.7155 Intermediate Similarity NPD7603 Discontinued
0.7154 Intermediate Similarity NPD8484 Phase 2
0.715 Intermediate Similarity NPD749 Clinical (unspecified phase)
0.7149 Intermediate Similarity NPD7712 Clinical (unspecified phase)
0.7149 Intermediate Similarity NPD5426 Phase 3
0.713 Intermediate Similarity NPD7618 Phase 3
0.713 Intermediate Similarity NPD7619 Phase 3
0.7123 Intermediate Similarity NPD4184 Clinical (unspecified phase)
0.7118 Intermediate Similarity NPD7001 Phase 3
0.7116 Intermediate Similarity NPD6203 Clinical (unspecified phase)
0.7074 Intermediate Similarity NPD8114 Approved
0.7074 Intermediate Similarity NPD8169 Discontinued
0.7074 Intermediate Similarity NPD8115 Approved
0.7071 Intermediate Similarity NPD7716 Approved
0.7071 Intermediate Similarity NPD7717 Approved
0.7056 Intermediate Similarity NPD750 Phase 2
0.7043 Intermediate Similarity NPD4862 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD8316 Phase 2
0.7037 Intermediate Similarity NPD8317 Phase 2
0.7013 Intermediate Similarity NPD6838 Clinical (unspecified phase)
0.7012 Intermediate Similarity NPD8289 Discontinued
0.6979 Remote Similarity NPD8094 Discontinued
0.6962 Remote Similarity NPD5818 Discontinued
0.6947 Remote Similarity NPD7818 Clinical (unspecified phase)
0.6943 Remote Similarity NPD7817 Phase 1
0.6943 Remote Similarity NPD7727 Phase 2
0.692 Remote Similarity NPD7770 Phase 3
0.6916 Remote Similarity NPD7948 Phase 1
0.6913 Remote Similarity NPD5721 Clinical (unspecified phase)
0.69 Remote Similarity NPD8525 Approved
0.6897 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6891 Remote Similarity NPD7823 Clinical (unspecified phase)
0.6886 Remote Similarity NPD53 Approved
0.6886 Remote Similarity NPD7778 Approved
0.6886 Remote Similarity NPD8349 Phase 1
0.6886 Remote Similarity NPD7777 Approved
0.6881 Remote Similarity NPD2144 Approved
0.6867 Remote Similarity NPD8410 Clinical (unspecified phase)
0.6864 Remote Similarity NPD3038 Discontinued
0.6861 Remote Similarity NPD6141 Clinical (unspecified phase)
0.6861 Remote Similarity NPD3961 Discontinued
0.686 Remote Similarity NPD6173 Approved
0.6857 Remote Similarity NPD8374 Phase 3
0.6856 Remote Similarity NPD6661 Clinical (unspecified phase)
0.6853 Remote Similarity NPD8098 Approved
0.6849 Remote Similarity NPD4076 Approved
0.6849 Remote Similarity NPD4079 Approved
0.6848 Remote Similarity NPD8247 Approved
0.6848 Remote Similarity NPD8246 Approved
0.6842 Remote Similarity NPD5003 Discontinued
0.6838 Remote Similarity NPD7666 Phase 3
0.6838 Remote Similarity NPD7665 Phase 2
0.6829 Remote Similarity NPD7688 Phase 1
0.6824 Remote Similarity NPD7769 Phase 3
0.6815 Remote Similarity NPD8329 Phase 3
0.6813 Remote Similarity NPD7576 Discontinued
0.6811 Remote Similarity NPD8250 Phase 2
0.6804 Remote Similarity NPD3506 Approved
0.6804 Remote Similarity NPD3505 Approved
0.6802 Remote Similarity NPD8119 Discontinued
0.6798 Remote Similarity NPD6449 Clinical (unspecified phase)
0.6792 Remote Similarity NPD7878 Phase 2
0.6783 Remote Similarity NPD6999 Discontinued
0.6783 Remote Similarity NPD7000 Clinical (unspecified phase)
0.6777 Remote Similarity NPD6615 Clinical (unspecified phase)
0.6766 Remote Similarity NPD2509 Approved
0.6766 Remote Similarity NPD2510 Approved
0.6753 Remote Similarity NPD8248 Clinical (unspecified phase)
0.675 Remote Similarity NPD8326 Phase 3
0.675 Remote Similarity NPD8325 Phase 3
0.675 Remote Similarity NPD8327 Clinical (unspecified phase)
0.6737 Remote Similarity NPD2125 Clinical (unspecified phase)
0.6735 Remote Similarity NPD8075 Discontinued
0.6719 Remote Similarity NPD8523 Approved
0.6712 Remote Similarity NPD8408 Discontinued
0.6711 Remote Similarity NPD3486 Clinical (unspecified phase)
0.6709 Remote Similarity NPD5901 Discontinued
0.6696 Remote Similarity NPD6664 Approved
0.6696 Remote Similarity NPD8240 Discontinued
0.6682 Remote Similarity NPD5069 Clinical (unspecified phase)
0.6682 Remote Similarity NPD4075 Phase 2
0.668 Remote Similarity NPD8271 Discontinued
0.6667 Remote Similarity NPD5487 Phase 1
0.6667 Remote Similarity NPD6217 Discontinued
0.6667 Remote Similarity NPD6665 Discontinued
0.6667 Remote Similarity NPD5897 Approved
0.6667 Remote Similarity NPD5898 Approved
0.6667 Remote Similarity NPD5899 Approved
0.6667 Remote Similarity NPD7941 Phase 3
0.6667 Remote Similarity NPD8421 Discontinued
0.6654 Remote Similarity NPD7393 Clinical (unspecified phase)
0.6653 Remote Similarity NPD6578 Clinical (unspecified phase)
0.6653 Remote Similarity NPD8096 Phase 3
0.6653 Remote Similarity NPD7661 Clinical (unspecified phase)
0.6653 Remote Similarity NPD8097 Phase 3
0.6652 Remote Similarity NPD8063 Discontinued
0.6641 Remote Similarity NPD8375 Approved
0.664 Remote Similarity NPD6978 Phase 2
0.664 Remote Similarity NPD8430 Approved
0.664 Remote Similarity NPD6977 Clinical (unspecified phase)
0.6638 Remote Similarity NPD6248 Phase 2
0.6638 Remote Similarity NPD56 Approved
0.6638 Remote Similarity NPD8283 Approved
0.6638 Remote Similarity NPD6249 Phase 2
0.6638 Remote Similarity NPD8282 Approved
0.6636 Remote Similarity NPD5065 Approved
0.6623 Remote Similarity NPD6180 Clinical (unspecified phase)
0.6612 Remote Similarity NPD8356 Approved
0.6612 Remote Similarity NPD6995 Phase 1
0.6611 Remote Similarity NPD7070 Clinical (unspecified phase)
0.6609 Remote Similarity NPD4501 Approved
0.6609 Remote Similarity NPD484 Approved
0.6609 Remote Similarity NPD8339 Clinical (unspecified phase)
0.6609 Remote Similarity NPD4500 Approved
0.6608 Remote Similarity NPD4334 Discontinued
0.6608 Remote Similarity NPD7234 Approved
0.6608 Remote Similarity NPD7233 Approved
0.6596 Remote Similarity NPD2121 Clinical (unspecified phase)
0.6596 Remote Similarity NPD6176 Phase 1
0.6595 Remote Similarity NPD7946 Pre-registration
0.6589 Remote Similarity NPD8371 Clinical (unspecified phase)
0.6584 Remote Similarity NPD8524 Approved
0.6581 Remote Similarity NPD5017 Discontinued
0.6579 Remote Similarity NPD4499 Approved
0.6578 Remote Similarity NPD6178 Phase 3
0.6577 Remote Similarity NPD8122 Approved
0.6577 Remote Similarity NPD8123 Approved
0.6577 Remote Similarity NPD7865 Approved
0.657 Remote Similarity NPD3389 Approved
0.657 Remote Similarity NPD3393 Approved
0.657 Remote Similarity NPD3394 Approved
0.6564 Remote Similarity NPD5590 Clinical (unspecified phase)
0.6564 Remote Similarity NPD8020 Approved
0.6564 Remote Similarity NPD8021 Approved
0.6561 Remote Similarity NPD5322 Clinical (unspecified phase)
0.656 Remote Similarity NPD4174 Clinical (unspecified phase)
0.6559 Remote Similarity NPD6976 Clinical (unspecified phase)
0.654 Remote Similarity NPD7289 Clinical (unspecified phase)
0.654 Remote Similarity NPD7772 Phase 3
0.6537 Remote Similarity NPD4427 Phase 2
0.6537 Remote Similarity NPD5483 Clinical (unspecified phase)

  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