Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC313922

*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
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 10.0 mm PMID[464553]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 32.0 ug.mL-1 PMID[464553]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 16.0 ug.mL-1 PMID[464553]
NPT1122 Organism Haemophilus influenzae Haemophilus influenzae MIC = 16.0 ug.mL-1 PMID[464553]
NPT1118 Organism Streptococcus pneumoniae Streptococcus pneumoniae MIC = 32.0 ug.mL-1 PMID[464553]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC = 32.0 ug.mL-1 PMID[464553]
NPT19 Organism Escherichia coli Escherichia coli MIC > 64.0 ug.mL-1 PMID[464553]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 32.0 ug.mL-1 PMID[464553]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IC50 = 5.0 ug.mL-1 PMID[464553]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IC50 = 3.0 ug.mL-1 PMID[464553]

☑ 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 NPC313922 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
0.8782 High Similarity NPC275878
0.8726 High Similarity NPC301233
0.8725 High Similarity NPC287068
0.8693 High Similarity NPC316535
0.8671 High Similarity NPC237560
0.8654 High Similarity NPC116822
0.8616 High Similarity NPC154341
0.859 High Similarity NPC277032
0.8562 High Similarity NPC476310
0.8562 High Similarity NPC476164
0.8535 High Similarity NPC267117
0.8535 High Similarity NPC475717
0.8526 High Similarity NPC191634
0.8491 Intermediate Similarity NPC203080
0.8481 Intermediate Similarity NPC295650
0.8481 Intermediate Similarity NPC207346
0.8481 Intermediate Similarity NPC46564
0.8481 Intermediate Similarity NPC471229
0.8476 Intermediate Similarity NPC477834
0.8471 Intermediate Similarity NPC477941
0.8447 Intermediate Similarity NPC476930
0.8442 Intermediate Similarity NPC130206
0.8438 Intermediate Similarity NPC326910
0.8428 Intermediate Similarity NPC210597
0.8428 Intermediate Similarity NPC253904
0.8428 Intermediate Similarity NPC321363
0.8408 Intermediate Similarity NPC228012
0.8387 Intermediate Similarity NPC105381
0.8387 Intermediate Similarity NPC10302
0.8377 Intermediate Similarity NPC150023
0.8375 Intermediate Similarity NPC100134
0.8375 Intermediate Similarity NPC209760
0.8344 Intermediate Similarity NPC211466
0.8344 Intermediate Similarity NPC176869
0.8344 Intermediate Similarity NPC3779
0.8344 Intermediate Similarity NPC122828
0.8344 Intermediate Similarity NPC476182
0.8344 Intermediate Similarity NPC473133
0.8344 Intermediate Similarity NPC44721
0.8344 Intermediate Similarity NPC472918
0.8344 Intermediate Similarity NPC40086
0.8344 Intermediate Similarity NPC470670
0.8344 Intermediate Similarity NPC47388
0.8333 Intermediate Similarity NPC4152
0.8333 Intermediate Similarity NPC142731
0.8333 Intermediate Similarity NPC473395
0.8333 Intermediate Similarity NPC279417
0.8333 Intermediate Similarity NPC306607
0.8333 Intermediate Similarity NPC208176
0.8333 Intermediate Similarity NPC49130
0.8333 Intermediate Similarity NPC326506
0.8333 Intermediate Similarity NPC62290
0.8323 Intermediate Similarity NPC476169
0.8323 Intermediate Similarity NPC471116
0.8313 Intermediate Similarity NPC256141
0.8313 Intermediate Similarity NPC226801
0.8313 Intermediate Similarity NPC216035
0.8313 Intermediate Similarity NPC217149
0.8302 Intermediate Similarity NPC180351
0.8293 Intermediate Similarity NPC92589
0.8291 Intermediate Similarity NPC218569
0.8282 Intermediate Similarity NPC125969
0.828 Intermediate Similarity NPC229190
0.828 Intermediate Similarity NPC148011
0.828 Intermediate Similarity NPC1940
0.8272 Intermediate Similarity NPC469936
0.8272 Intermediate Similarity NPC109967
0.8272 Intermediate Similarity NPC20530
0.8272 Intermediate Similarity NPC474609
0.8272 Intermediate Similarity NPC475797
0.8272 Intermediate Similarity NPC78554
0.8272 Intermediate Similarity NPC215917
0.8272 Intermediate Similarity NPC474738
0.8272 Intermediate Similarity NPC129053
0.8272 Intermediate Similarity NPC321372
0.8272 Intermediate Similarity NPC272550
0.8272 Intermediate Similarity NPC10754
0.8269 Intermediate Similarity NPC113770
0.8261 Intermediate Similarity NPC198236
0.825 Intermediate Similarity NPC262038
0.825 Intermediate Similarity NPC319910
0.825 Intermediate Similarity NPC254412
0.825 Intermediate Similarity NPC472636
0.825 Intermediate Similarity NPC70016
0.825 Intermediate Similarity NPC475076
0.825 Intermediate Similarity NPC215921
0.825 Intermediate Similarity NPC39819
0.825 Intermediate Similarity NPC262039
0.825 Intermediate Similarity NPC278476
0.8239 Intermediate Similarity NPC4423
0.8239 Intermediate Similarity NPC77325
0.8232 Intermediate Similarity NPC471744
0.8228 Intermediate Similarity NPC21835
0.8228 Intermediate Similarity NPC91902
0.8228 Intermediate Similarity NPC202494
0.8228 Intermediate Similarity NPC85773
0.8217 Intermediate Similarity NPC184649
0.8217 Intermediate Similarity NPC311144
0.8217 Intermediate Similarity NPC303185
0.8217 Intermediate Similarity NPC297788
0.821 Intermediate Similarity NPC217706
0.821 Intermediate Similarity NPC473241
0.821 Intermediate Similarity NPC207809
0.821 Intermediate Similarity NPC279218
0.821 Intermediate Similarity NPC175192
0.821 Intermediate Similarity NPC304207
0.821 Intermediate Similarity NPC259710
0.821 Intermediate Similarity NPC48579
0.821 Intermediate Similarity NPC108937
0.8199 Intermediate Similarity NPC171651
0.8199 Intermediate Similarity NPC138288
0.8199 Intermediate Similarity NPC243171
0.8199 Intermediate Similarity NPC473996
0.8199 Intermediate Similarity NPC281272
0.8199 Intermediate Similarity NPC35567
0.8187 Intermediate Similarity NPC327059
0.8187 Intermediate Similarity NPC472421
0.8187 Intermediate Similarity NPC321387
0.8187 Intermediate Similarity NPC470908
0.8187 Intermediate Similarity NPC470107
0.8187 Intermediate Similarity NPC105136
0.8182 Intermediate Similarity NPC173137
0.8182 Intermediate Similarity NPC268691
0.8182 Intermediate Similarity NPC112418
0.8171 Intermediate Similarity NPC55738
0.8166 Intermediate Similarity NPC120220
0.8165 Intermediate Similarity NPC260946
0.8165 Intermediate Similarity NPC299011
0.816 Intermediate Similarity NPC164427
0.816 Intermediate Similarity NPC146636
0.8155 Intermediate Similarity NPC476459
0.8153 Intermediate Similarity NPC18886
0.8148 Intermediate Similarity NPC248793
0.8148 Intermediate Similarity NPC180301
0.8148 Intermediate Similarity NPC236756
0.8148 Intermediate Similarity NPC293286
0.8148 Intermediate Similarity NPC311579
0.8144 Intermediate Similarity NPC88243
0.8137 Intermediate Similarity NPC471676
0.8137 Intermediate Similarity NPC474772
0.8137 Intermediate Similarity NPC471677
0.8137 Intermediate Similarity NPC472420
0.8137 Intermediate Similarity NPC263384
0.8137 Intermediate Similarity NPC474744
0.8137 Intermediate Similarity NPC244577
0.8137 Intermediate Similarity NPC472422
0.8137 Intermediate Similarity NPC190217
0.8137 Intermediate Similarity NPC471675
0.8137 Intermediate Similarity NPC472580
0.8137 Intermediate Similarity NPC472423
0.8137 Intermediate Similarity NPC470380
0.8137 Intermediate Similarity NPC200773
0.8137 Intermediate Similarity NPC240768
0.8133 Intermediate Similarity NPC471745
0.8129 Intermediate Similarity NPC232412
0.8129 Intermediate Similarity NPC98667
0.8129 Intermediate Similarity NPC86809
0.8129 Intermediate Similarity NPC316480
0.8125 Intermediate Similarity NPC237440
0.8125 Intermediate Similarity NPC70764
0.8125 Intermediate Similarity NPC270160
0.8125 Intermediate Similarity NPC307052
0.8125 Intermediate Similarity NPC139966
0.8121 Intermediate Similarity NPC470183
0.8118 Intermediate Similarity NPC472584
0.8113 Intermediate Similarity NPC308200
0.8113 Intermediate Similarity NPC210320
0.811 Intermediate Similarity NPC161650
0.811 Intermediate Similarity NPC477833
0.811 Intermediate Similarity NPC108456
0.811 Intermediate Similarity NPC6985
0.8101 Intermediate Similarity NPC212697
0.8101 Intermediate Similarity NPC294365
0.8101 Intermediate Similarity NPC470857
0.8098 Intermediate Similarity NPC469934
0.8098 Intermediate Similarity NPC99381
0.8098 Intermediate Similarity NPC111341
0.8098 Intermediate Similarity NPC199926
0.8098 Intermediate Similarity NPC304745
0.8089 Intermediate Similarity NPC202981
0.8089 Intermediate Similarity NPC162476
0.8086 Intermediate Similarity NPC36835
0.8086 Intermediate Similarity NPC31627
0.8086 Intermediate Similarity NPC475790
0.8086 Intermediate Similarity NPC61506
0.8086 Intermediate Similarity NPC260491
0.8086 Intermediate Similarity NPC271681
0.8086 Intermediate Similarity NPC327269
0.8086 Intermediate Similarity NPC167903
0.8086 Intermediate Similarity NPC9743
0.8086 Intermediate Similarity NPC246162
0.8086 Intermediate Similarity NPC76041
0.8086 Intermediate Similarity NPC184284
0.8086 Intermediate Similarity NPC240476
0.8086 Intermediate Similarity NPC477957
0.8086 Intermediate Similarity NPC476238
0.8084 Intermediate Similarity NPC91288
0.8084 Intermediate Similarity NPC472581
0.8081 Intermediate Similarity NPC469345
0.8077 Intermediate Similarity NPC145673

  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 NPC313922 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
0.8221 Intermediate Similarity NPD7075 Discontinued
0.8148 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8038 Intermediate Similarity NPD6799 Approved
0.8 Intermediate Similarity NPD5403 Approved
0.8 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7988 Intermediate Similarity NPD5402 Approved
0.7987 Intermediate Similarity NPD5401 Approved
0.7975 Intermediate Similarity NPD1934 Approved
0.7963 Intermediate Similarity NPD6599 Discontinued
0.7962 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7949 Intermediate Similarity NPD1549 Phase 2
0.7935 Intermediate Similarity NPD1551 Phase 2
0.7875 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7866 Intermediate Similarity NPD6801 Discontinued
0.7834 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7831 Intermediate Similarity NPD3882 Suspended
0.7818 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7784 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7771 Intermediate Similarity NPD3817 Phase 2
0.7744 Intermediate Similarity NPD4380 Phase 2
0.7719 Intermediate Similarity NPD2403 Approved
0.7719 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7719 Intermediate Similarity NPD6166 Phase 2
0.7719 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7716 Intermediate Similarity NPD1512 Approved
0.7688 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7679 Intermediate Similarity NPD3749 Approved
0.7665 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7643 Intermediate Similarity NPD1510 Phase 2
0.7625 Intermediate Similarity NPD3750 Approved
0.7619 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7614 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7613 Intermediate Similarity NPD1240 Approved
0.7605 Intermediate Similarity NPD7819 Suspended
0.7605 Intermediate Similarity NPD2801 Approved
0.7593 Intermediate Similarity NPD1511 Approved
0.759 Intermediate Similarity NPD7411 Suspended
0.7564 Intermediate Similarity NPD447 Suspended
0.7562 Intermediate Similarity NPD2800 Approved
0.7561 Intermediate Similarity NPD920 Approved
0.7557 Intermediate Similarity NPD6559 Discontinued
0.7546 Intermediate Similarity NPD2534 Approved
0.7546 Intermediate Similarity NPD2532 Approved
0.7546 Intermediate Similarity NPD2533 Approved
0.7533 Intermediate Similarity NPD9717 Approved
0.7529 Intermediate Similarity NPD3818 Discontinued
0.7516 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7516 Intermediate Similarity NPD1607 Approved
0.7515 Intermediate Similarity NPD7768 Phase 2
0.75 Intermediate Similarity NPD1203 Approved
0.75 Intermediate Similarity NPD6797 Phase 2
0.7485 Intermediate Similarity NPD5494 Approved
0.7484 Intermediate Similarity NPD2796 Approved
0.7471 Intermediate Similarity NPD7473 Discontinued
0.7458 Intermediate Similarity NPD7251 Discontinued
0.7452 Intermediate Similarity NPD6355 Discontinued
0.7443 Intermediate Similarity NPD7074 Phase 3
0.7439 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7427 Intermediate Similarity NPD919 Approved
0.7421 Intermediate Similarity NPD2799 Discontinued
0.7416 Intermediate Similarity NPD7808 Phase 3
0.7414 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD4628 Phase 3
0.7401 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7399 Intermediate Similarity NPD6232 Discontinued
0.7386 Intermediate Similarity NPD7054 Approved
0.7377 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7372 Intermediate Similarity NPD2313 Discontinued
0.7365 Intermediate Similarity NPD3226 Approved
0.7362 Intermediate Similarity NPD2354 Approved
0.7348 Intermediate Similarity NPD8434 Phase 2
0.7346 Intermediate Similarity NPD1243 Approved
0.7345 Intermediate Similarity NPD7472 Approved
0.7333 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.733 Intermediate Similarity NPD3751 Discontinued
0.7329 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD2346 Discontinued
0.7317 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7312 Intermediate Similarity NPD3748 Approved
0.7294 Intermediate Similarity NPD1465 Phase 2
0.7284 Intermediate Similarity NPD5958 Discontinued
0.7278 Intermediate Similarity NPD8312 Approved
0.7278 Intermediate Similarity NPD8313 Approved
0.7267 Intermediate Similarity NPD2935 Discontinued
0.7261 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7256 Intermediate Similarity NPD3887 Approved
0.7244 Intermediate Similarity NPD6832 Phase 2
0.7241 Intermediate Similarity NPD1247 Approved
0.7241 Intermediate Similarity NPD6959 Discontinued
0.7237 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD422 Phase 1
0.7233 Intermediate Similarity NPD230 Phase 1
0.7226 Intermediate Similarity NPD5647 Approved
0.7226 Intermediate Similarity NPD1019 Discontinued
0.7222 Intermediate Similarity NPD2344 Approved
0.7207 Intermediate Similarity NPD5953 Discontinued
0.7205 Intermediate Similarity NPD7033 Discontinued
0.7204 Intermediate Similarity NPD4363 Phase 3
0.7204 Intermediate Similarity NPD4360 Phase 2
0.7191 Intermediate Similarity NPD5844 Phase 1
0.7181 Intermediate Similarity NPD9493 Approved
0.7178 Intermediate Similarity NPD2424 Discontinued
0.7178 Intermediate Similarity NPD4534 Discontinued
0.7161 Intermediate Similarity NPD2797 Approved
0.7161 Intermediate Similarity NPD987 Approved
0.716 Intermediate Similarity NPD6099 Approved
0.716 Intermediate Similarity NPD6100 Approved
0.7159 Intermediate Similarity NPD3926 Phase 2
0.7152 Intermediate Similarity NPD3268 Approved
0.7152 Intermediate Similarity NPD411 Approved
0.7152 Intermediate Similarity NPD6798 Discontinued
0.7134 Intermediate Similarity NPD1652 Phase 2
0.7134 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7126 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7125 Intermediate Similarity NPD1933 Approved
0.7125 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7125 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7125 Intermediate Similarity NPD5124 Phase 1
0.7124 Intermediate Similarity NPD1610 Phase 2
0.7117 Intermediate Similarity NPD2353 Approved
0.7117 Intermediate Similarity NPD6004 Phase 3
0.7117 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD6005 Phase 3
0.7117 Intermediate Similarity NPD6002 Phase 3
0.7117 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD2355 Clinical (unspecified phase)
0.7104 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7102 Intermediate Similarity NPD5710 Approved
0.7102 Intermediate Similarity NPD5711 Approved
0.7102 Intermediate Similarity NPD3787 Discontinued
0.7099 Intermediate Similarity NPD4308 Phase 3
0.7095 Intermediate Similarity NPD7286 Phase 2
0.7078 Intermediate Similarity NPD1608 Approved
0.7076 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7065 Intermediate Similarity NPD8150 Discontinued
0.7063 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD1613 Approved
0.7055 Intermediate Similarity NPD1501 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD2309 Approved
0.7029 Intermediate Similarity NPD6234 Discontinued
0.7025 Intermediate Similarity NPD4908 Phase 1
0.7022 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD2798 Approved
0.7 Intermediate Similarity NPD6233 Phase 2
0.6995 Remote Similarity NPD7435 Discontinued
0.6994 Remote Similarity NPD651 Clinical (unspecified phase)
0.6984 Remote Similarity NPD4361 Phase 2
0.6984 Remote Similarity NPD4362 Clinical (unspecified phase)
0.6981 Remote Similarity NPD2598 Clinical (unspecified phase)
0.6975 Remote Similarity NPD6651 Approved
0.6966 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6959 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6957 Remote Similarity NPD943 Approved
0.6957 Remote Similarity NPD4060 Phase 1
0.6947 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6943 Remote Similarity NPD3266 Approved
0.6943 Remote Similarity NPD3267 Approved
0.694 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6937 Remote Similarity NPD1296 Phase 2
0.6937 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6937 Remote Similarity NPD3764 Approved
0.6936 Remote Similarity NPD37 Approved
0.6932 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6927 Remote Similarity NPD6779 Approved
0.6927 Remote Similarity NPD6777 Approved
0.6927 Remote Similarity NPD6776 Approved
0.6927 Remote Similarity NPD6781 Approved
0.6927 Remote Similarity NPD6778 Approved
0.6927 Remote Similarity NPD6782 Approved
0.6927 Remote Similarity NPD6780 Approved
0.6923 Remote Similarity NPD4749 Approved
0.6919 Remote Similarity NPD6784 Approved
0.6919 Remote Similarity NPD6785 Approved
0.6918 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6914 Remote Similarity NPD4966 Approved
0.6914 Remote Similarity NPD4965 Approved
0.6914 Remote Similarity NPD4967 Phase 2
0.6909 Remote Similarity NPD5762 Approved
0.6909 Remote Similarity NPD5763 Approved
0.6903 Remote Similarity NPD1091 Approved
0.6901 Remote Similarity NPD1653 Approved
0.6901 Remote Similarity NPD2370 Clinical (unspecified phase)
0.6883 Remote Similarity NPD17 Approved
0.6879 Remote Similarity NPD958 Approved
0.6871 Remote Similarity NPD6653 Approved
0.6863 Remote Similarity NPD9545 Approved
0.6855 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6854 Remote Similarity NPD7199 Phase 2
0.6852 Remote Similarity NPD4307 Phase 2
0.6851 Remote Similarity NPD7228 Approved
0.6832 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6832 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6829 Remote Similarity NPD4978 Clinical (unspecified phase)
0.6829 Remote Similarity NPD7097 Phase 1
0.6824 Remote Similarity NPD1578 Phase 2
0.6821 Remote Similarity NPD4972 Discontinued
0.6821 Remote Similarity NPD690 Clinical (unspecified phase)
0.681 Remote Similarity NPD1184 Approved
0.6809 Remote Similarity NPD4287 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