Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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Similar NPs/Drugs  

  Natural Product: NPC226914

*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
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 31622.8 nM PMID[470568]
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 11.2 nM PMID[470568]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 26603.2 nM PMID[470568]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 21844.4 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PMID[470568]
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency n.a. 50118.7 nM PMID[470568]
NPT2 Others Unspecified Potency n.a. 22030.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 782 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 55337.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 9840.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 3917.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54870.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13782.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1749.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 55.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 6966.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 77507 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4358.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 3884.6 nM PubChem BioAssay data set

☑ 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 NPC226914 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
0.8505 High Similarity NPC256838
0.8158 Intermediate Similarity NPC264782
0.7895 Intermediate Similarity NPC9336
0.7727 Intermediate Similarity NPC70201
0.7589 Intermediate Similarity NPC311660
0.7255 Intermediate Similarity NPC124576
0.7227 Intermediate Similarity NPC21890
0.7179 Intermediate Similarity NPC76327
0.7165 Intermediate Similarity NPC315632
0.7155 Intermediate Similarity NPC42383
0.7131 Intermediate Similarity NPC222982
0.7119 Intermediate Similarity NPC97811
0.7059 Intermediate Similarity NPC255721
0.7034 Intermediate Similarity NPC186469
0.6992 Remote Similarity NPC208022
0.6967 Remote Similarity NPC322735
0.6916 Remote Similarity NPC23837
0.6911 Remote Similarity NPC329190
0.6891 Remote Similarity NPC44836
0.6875 Remote Similarity NPC219383
0.6842 Remote Similarity NPC473987
0.6829 Remote Similarity NPC26524
0.6815 Remote Similarity NPC297584
0.6739 Remote Similarity NPC476475
0.6727 Remote Similarity NPC206876
0.6721 Remote Similarity NPC329358
0.6667 Remote Similarity NPC157213
0.6638 Remote Similarity NPC313918
0.6619 Remote Similarity NPC469828
0.6615 Remote Similarity NPC211992
0.6614 Remote Similarity NPC120075
0.6607 Remote Similarity NPC302546
0.6607 Remote Similarity NPC99886
0.6607 Remote Similarity NPC259134
0.6607 Remote Similarity NPC8002
0.6607 Remote Similarity NPC177844
0.6606 Remote Similarity NPC125306
0.66 Remote Similarity NPC285635
0.6596 Remote Similarity NPC476462
0.6581 Remote Similarity NPC73280
0.6549 Remote Similarity NPC71853
0.6544 Remote Similarity NPC313466
0.6518 Remote Similarity NPC47422
0.6515 Remote Similarity NPC217277
0.6503 Remote Similarity NPC260601
0.6497 Remote Similarity NPC473432
0.6491 Remote Similarity NPC321956
0.6475 Remote Similarity NPC37584
0.6471 Remote Similarity NPC299582
0.6423 Remote Similarity NPC146530
0.6414 Remote Similarity NPC473769
0.641 Remote Similarity NPC310894
0.6404 Remote Similarity NPC318429
0.64 Remote Similarity NPC10875
0.64 Remote Similarity NPC10730
0.6391 Remote Similarity NPC226794
0.6387 Remote Similarity NPC1527
0.6387 Remote Similarity NPC29601
0.6379 Remote Similarity NPC471581
0.6379 Remote Similarity NPC16649
0.6379 Remote Similarity NPC114325
0.6376 Remote Similarity NPC26872
0.6375 Remote Similarity NPC70092
0.6373 Remote Similarity NPC271732
0.6364 Remote Similarity NPC301702
0.6357 Remote Similarity NPC323948
0.6343 Remote Similarity NPC325013
0.6336 Remote Similarity NPC17388
0.6336 Remote Similarity NPC160120
0.6336 Remote Similarity NPC289330
0.6336 Remote Similarity NPC471308
0.6336 Remote Similarity NPC53596
0.6319 Remote Similarity NPC168750
0.6316 Remote Similarity NPC298486
0.6312 Remote Similarity NPC166667
0.6311 Remote Similarity NPC215445
0.6306 Remote Similarity NPC258773
0.6296 Remote Similarity NPC250476
0.6286 Remote Similarity NPC317872
0.6286 Remote Similarity NPC301874
0.6279 Remote Similarity NPC258992
0.6269 Remote Similarity NPC13020
0.6269 Remote Similarity NPC140359
0.626 Remote Similarity NPC321869
0.6258 Remote Similarity NPC84478
0.625 Remote Similarity NPC26850
0.6233 Remote Similarity NPC473874
0.622 Remote Similarity NPC473007
0.6218 Remote Similarity NPC175298
0.6218 Remote Similarity NPC470161
0.6212 Remote Similarity NPC41801
0.6204 Remote Similarity NPC122235
0.6204 Remote Similarity NPC291847
0.6194 Remote Similarity NPC471314
0.6194 Remote Similarity NPC471315
0.619 Remote Similarity NPC95977
0.6188 Remote Similarity NPC168153
0.6181 Remote Similarity NPC314113
0.6167 Remote Similarity NPC100870
0.6167 Remote Similarity NPC471576
0.616 Remote Similarity NPC309982
0.6159 Remote Similarity NPC471306
0.6159 Remote Similarity NPC471321
0.6154 Remote Similarity NPC253429
0.6149 Remote Similarity NPC9475
0.6148 Remote Similarity NPC328267
0.6135 Remote Similarity NPC28368
0.6129 Remote Similarity NPC72291
0.6129 Remote Similarity NPC177404
0.6129 Remote Similarity NPC41594
0.6116 Remote Similarity NPC13755
0.6103 Remote Similarity NPC105513
0.6099 Remote Similarity NPC160692
0.6099 Remote Similarity NPC91615
0.6093 Remote Similarity NPC184161
0.6091 Remote Similarity NPC307456
0.609 Remote Similarity NPC321133
0.6087 Remote Similarity NPC172403
0.6083 Remote Similarity NPC95755
0.6078 Remote Similarity NPC315257
0.6078 Remote Similarity NPC112766
0.6077 Remote Similarity NPC303370
0.6071 Remote Similarity NPC474059
0.6071 Remote Similarity NPC473008
0.6066 Remote Similarity NPC51633
0.6066 Remote Similarity NPC310905
0.6066 Remote Similarity NPC12714
0.6066 Remote Similarity NPC300166
0.6066 Remote Similarity NPC84325
0.6062 Remote Similarity NPC225381
0.6051 Remote Similarity NPC24954
0.6051 Remote Similarity NPC70172
0.6048 Remote Similarity NPC469830
0.6045 Remote Similarity NPC318357
0.6039 Remote Similarity NPC469428
0.6037 Remote Similarity NPC118776
0.6036 Remote Similarity NPC22476
0.6034 Remote Similarity NPC92689
0.6033 Remote Similarity NPC132725
0.6033 Remote Similarity NPC314803
0.6033 Remote Similarity NPC307039
0.6033 Remote Similarity NPC125732
0.6016 Remote Similarity NPC24327
0.6016 Remote Similarity NPC12870
0.6016 Remote Similarity NPC179686
0.6016 Remote Similarity NPC166837
0.6016 Remote Similarity NPC192596
0.6016 Remote Similarity NPC305205
0.6016 Remote Similarity NPC68055
0.6016 Remote Similarity NPC298224
0.6015 Remote Similarity NPC43275
0.6014 Remote Similarity NPC209195
0.6014 Remote Similarity NPC237227
0.6014 Remote Similarity NPC122542
0.6014 Remote Similarity NPC13826
0.6013 Remote Similarity NPC471652
0.6 Remote Similarity NPC231382
0.5987 Remote Similarity NPC13397
0.5984 Remote Similarity NPC107101
0.5982 Remote Similarity NPC15839
0.5982 Remote Similarity NPC134825
0.5976 Remote Similarity NPC98416
0.597 Remote Similarity NPC263835
0.5968 Remote Similarity NPC108875
0.5968 Remote Similarity NPC474603
0.5968 Remote Similarity NPC241224
0.5968 Remote Similarity NPC283546
0.5968 Remote Similarity NPC292792
0.5968 Remote Similarity NPC38209
0.5968 Remote Similarity NPC12987
0.5968 Remote Similarity NPC38079
0.5968 Remote Similarity NPC109637
0.5968 Remote Similarity NPC2518
0.5964 Remote Similarity NPC62069
0.5962 Remote Similarity NPC235628
0.5962 Remote Similarity NPC19023
0.5962 Remote Similarity NPC306366
0.5962 Remote Similarity NPC93653
0.5962 Remote Similarity NPC231862
0.5957 Remote Similarity NPC329595
0.5957 Remote Similarity NPC255550
0.5957 Remote Similarity NPC308885
0.5957 Remote Similarity NPC326599
0.5944 Remote Similarity NPC173295
0.5944 Remote Similarity NPC274441
0.5942 Remote Similarity NPC141739
0.5942 Remote Similarity NPC320242
0.5942 Remote Similarity NPC136112
0.5935 Remote Similarity NPC70549
0.5935 Remote Similarity NPC307425
0.5931 Remote Similarity NPC319645
0.593 Remote Similarity NPC230313
0.593 Remote Similarity NPC243626
0.593 Remote Similarity NPC131017
0.5924 Remote Similarity NPC315498
0.5924 Remote Similarity NPC230942
0.5921 Remote Similarity NPC40209
0.592 Remote Similarity NPC17537
0.592 Remote Similarity NPC473855
0.592 Remote Similarity NPC288760

  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 NPC226914 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
0.7967 Intermediate Similarity NPD850 Approved
0.7967 Intermediate Similarity NPD848 Approved
0.7967 Intermediate Similarity NPD849 Approved
0.7881 Intermediate Similarity NPD254 Approved
0.7826 Intermediate Similarity NPD308 Approved
0.754 Intermediate Similarity NPD1160 Phase 2
0.7537 Intermediate Similarity NPD965 Approved
0.75 Intermediate Similarity NPD204 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1084 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1314 Clinical (unspecified phase)
0.7438 Intermediate Similarity NPD313 Approved
0.7302 Intermediate Similarity NPD1158 Phase 2
0.7259 Intermediate Similarity NPD7752 Approved
0.7259 Intermediate Similarity NPD7753 Approved
0.7239 Intermediate Similarity NPD822 Approved
0.7234 Intermediate Similarity NPD814 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD1422 Approved
0.7179 Intermediate Similarity NPD9507 Approved
0.7063 Intermediate Similarity NPD789 Phase 2
0.7 Intermediate Similarity NPD9376 Approved
0.6957 Remote Similarity NPD5719 Approved
0.6957 Remote Similarity NPD4598 Approved
0.6957 Remote Similarity NPD4597 Approved
0.694 Remote Similarity NPD756 Suspended
0.6911 Remote Similarity NPD286 Approved
0.6875 Remote Similarity NPD3564 Approved
0.6875 Remote Similarity NPD3562 Approved
0.6875 Remote Similarity NPD3563 Approved
0.6849 Remote Similarity NPD1440 Discontinued
0.6815 Remote Similarity NPD1393 Approved
0.6774 Remote Similarity NPD595 Approved
0.6774 Remote Similarity NPD593 Approved
0.6765 Remote Similarity NPD9694 Discovery
0.6761 Remote Similarity NPD1305 Clinical (unspecified phase)
0.675 Remote Similarity NPD9624 Approved
0.672 Remote Similarity NPD9342 Approved
0.6667 Remote Similarity NPD9295 Approved
0.6667 Remote Similarity NPD3296 Phase 1
0.6643 Remote Similarity NPD9245 Clinical (unspecified phase)
0.6623 Remote Similarity NPD955 Approved
0.6623 Remote Similarity NPD2216 Approved
0.6623 Remote Similarity NPD2215 Approved
0.6594 Remote Similarity NPD442 Discontinued
0.6581 Remote Similarity NPD2248 Approved
0.6581 Remote Similarity NPD2246 Approved
0.6575 Remote Similarity NPD3627 Approved
0.6554 Remote Similarity NPD5617 Suspended
0.6536 Remote Similarity NPD1411 Approved
0.6536 Remote Similarity NPD1414 Approved
0.6536 Remote Similarity NPD1413 Approved
0.6531 Remote Similarity NPD2883 Discontinued
0.6525 Remote Similarity NPD7083 Clinical (unspecified phase)
0.6525 Remote Similarity NPD521 Clinical (unspecified phase)
0.651 Remote Similarity NPD4255 Phase 1
0.6503 Remote Similarity NPD2241 Approved
0.6497 Remote Similarity NPD4354 Approved
0.6475 Remote Similarity NPD5374 Approved
0.6475 Remote Similarity NPD5373 Approved
0.6458 Remote Similarity NPD9469 Approved
0.6456 Remote Similarity NPD5560 Clinical (unspecified phase)
0.6443 Remote Similarity NPD3538 Suspended
0.6439 Remote Similarity NPD522 Approved
0.6418 Remote Similarity NPD553 Approved
0.6418 Remote Similarity NPD552 Approved
0.6418 Remote Similarity NPD9567 Approved
0.6415 Remote Similarity NPD7479 Phase 2
0.6415 Remote Similarity NPD3370 Clinical (unspecified phase)
0.6408 Remote Similarity NPD9276 Approved
0.6408 Remote Similarity NPD9278 Suspended
0.6408 Remote Similarity NPD9275 Approved
0.6408 Remote Similarity NPD9274 Approved
0.6404 Remote Similarity NPD9365 Approved
0.64 Remote Similarity NPD4205 Phase 3
0.6391 Remote Similarity NPD4129 Approved
0.6387 Remote Similarity NPD3511 Discontinued
0.6385 Remote Similarity NPD2595 Approved
0.6385 Remote Similarity NPD2594 Approved
0.6383 Remote Similarity NPD5788 Clinical (unspecified phase)
0.6379 Remote Similarity NPD9296 Approved
0.6376 Remote Similarity NPD6357 Discontinued
0.637 Remote Similarity NPD2752 Clinical (unspecified phase)
0.6364 Remote Similarity NPD75 Approved
0.6364 Remote Similarity NPD9277 Approved
0.6345 Remote Similarity NPD3301 Approved
0.6336 Remote Similarity NPD2556 Approved
0.6336 Remote Similarity NPD2554 Approved
0.6309 Remote Similarity NPD1678 Clinical (unspecified phase)
0.6299 Remote Similarity NPD594 Approved
0.6299 Remote Similarity NPD592 Approved
0.6296 Remote Similarity NPD3567 Approved
0.6296 Remote Similarity NPD3568 Approved
0.6296 Remote Similarity NPD1909 Discontinued
0.6296 Remote Similarity NPD4012 Approved
0.6296 Remote Similarity NPD2744 Phase 1
0.6289 Remote Similarity NPD3369 Phase 2
0.6282 Remote Similarity NPD2680 Approved
0.6282 Remote Similarity NPD2681 Approved
0.6277 Remote Similarity NPD596 Approved
0.6277 Remote Similarity NPD600 Approved
0.6275 Remote Similarity NPD2358 Clinical (unspecified phase)
0.6275 Remote Similarity NPD3560 Approved
0.6275 Remote Similarity NPD3558 Approved
0.6275 Remote Similarity NPD3557 Approved
0.6275 Remote Similarity NPD3559 Clinical (unspecified phase)
0.6275 Remote Similarity NPD3556 Approved
0.6267 Remote Similarity NPD3754 Discontinued
0.6266 Remote Similarity NPD6365 Clinical (unspecified phase)
0.626 Remote Similarity NPD1797 Approved
0.626 Remote Similarity NPD1798 Approved
0.625 Remote Similarity NPD1769 Discontinued
0.6242 Remote Similarity NPD8330 Clinical (unspecified phase)
0.624 Remote Similarity NPD556 Approved
0.6234 Remote Similarity NPD1191 Discontinued
0.6231 Remote Similarity NPD1102 Approved
0.6231 Remote Similarity NPD1103 Approved
0.6226 Remote Similarity NPD2525 Clinical (unspecified phase)
0.6225 Remote Similarity NPD3684 Discontinued
0.6211 Remote Similarity NPD1716 Phase 3
0.62 Remote Similarity NPD950 Clinical (unspecified phase)
0.619 Remote Similarity NPD2673 Approved
0.619 Remote Similarity NPD2671 Approved
0.6182 Remote Similarity NPD6638 Approved
0.6174 Remote Similarity NPD9509 Clinical (unspecified phase)
0.6173 Remote Similarity NPD2168 Clinical (unspecified phase)
0.6173 Remote Similarity NPD2169 Clinical (unspecified phase)
0.6173 Remote Similarity NPD1717 Clinical (unspecified phase)
0.6173 Remote Similarity NPD2167 Clinical (unspecified phase)
0.6154 Remote Similarity NPD2190 Approved
0.6149 Remote Similarity NPD3793 Phase 3
0.6149 Remote Similarity NPD2114 Discontinued
0.6148 Remote Similarity NPD1420 Approved
0.6148 Remote Similarity NPD2428 Approved
0.6148 Remote Similarity NPD1421 Approved
0.6148 Remote Similarity NPD2429 Approved
0.6144 Remote Similarity NPD1861 Discovery
0.6143 Remote Similarity NPD554 Clinical (unspecified phase)
0.6139 Remote Similarity NPD5186 Approved
0.6139 Remote Similarity NPD5183 Approved
0.6136 Remote Similarity NPD3049 Approved
0.6131 Remote Similarity NPD2987 Approved
0.6131 Remote Similarity NPD2990 Approved
0.6131 Remote Similarity NPD9723 Approved
0.6127 Remote Similarity NPD2986 Phase 2
0.6127 Remote Similarity NPD2989 Phase 2
0.6115 Remote Similarity NPD4944 Phase 2
0.6115 Remote Similarity NPD4943 Phase 2
0.6111 Remote Similarity NPD2425 Phase 1
0.6108 Remote Similarity NPD7326 Phase 3
0.6104 Remote Similarity NPD6060 Clinical (unspecified phase)
0.6104 Remote Similarity NPD2842 Clinical (unspecified phase)
0.6103 Remote Similarity NPD196 Phase 1
0.6101 Remote Similarity NPD4083 Discontinued
0.6098 Remote Similarity NPD1361 Discontinued
0.6098 Remote Similarity NPD2166 Phase 3
0.6098 Remote Similarity NPD1381 Clinical (unspecified phase)
0.6098 Remote Similarity NPD9608 Approved
0.6098 Remote Similarity NPD9610 Approved
0.6093 Remote Similarity NPD493 Approved
0.6093 Remote Similarity NPD4003 Phase 3
0.609 Remote Similarity NPD2668 Approved
0.609 Remote Similarity NPD2667 Approved
0.609 Remote Similarity NPD6533 Clinical (unspecified phase)
0.6087 Remote Similarity NPD4498 Clinical (unspecified phase)
0.6084 Remote Similarity NPD6636 Phase 3
0.6078 Remote Similarity NPD3237 Clinical (unspecified phase)
0.6078 Remote Similarity NPD980 Clinical (unspecified phase)
0.6078 Remote Similarity NPD2672 Discontinued
0.6078 Remote Similarity NPD4201 Clinical (unspecified phase)
0.6078 Remote Similarity NPD2468 Approved
0.6078 Remote Similarity NPD3236 Phase 3
0.6078 Remote Similarity NPD2469 Approved
0.6076 Remote Similarity NPD2247 Approved
0.6076 Remote Similarity NPD2249 Approved
0.6074 Remote Similarity NPD2231 Phase 2
0.6074 Remote Similarity NPD2235 Phase 2
0.6066 Remote Similarity NPD291 Approved
0.6053 Remote Similarity NPD5811 Approved
0.6045 Remote Similarity NPD155 Clinical (unspecified phase)
0.6042 Remote Similarity NPD3170 Approved
0.6039 Remote Similarity NPD3812 Clinical (unspecified phase)
0.6038 Remote Similarity NPD4606 Clinical (unspecified phase)
0.6028 Remote Similarity NPD4474 Approved
0.6028 Remote Similarity NPD4475 Approved
0.6027 Remote Similarity NPD7045 Clinical (unspecified phase)
0.6026 Remote Similarity NPD6031 Approved
0.6026 Remote Similarity NPD6030 Approved
0.6014 Remote Similarity NPD3691 Phase 2
0.6014 Remote Similarity NPD3690 Phase 2
0.6014 Remote Similarity NPD558 Phase 2
0.6013 Remote Similarity NPD1559 Discontinued
0.6013 Remote Similarity NPD1850 Phase 3
0.6 Remote Similarity NPD4740 Approved
0.6 Remote Similarity NPD7288 Phase 3
0.6 Remote Similarity NPD5294 Clinical (unspecified phase)
0.6 Remote Similarity NPD5680 Clinical (unspecified phase)
0.6 Remote Similarity NPD9614 Approved
0.6 Remote Similarity NPD9618 Approved
0.6 Remote Similarity NPD4324 Phase 2
0.6 Remote Similarity NPD6461 Clinical (unspecified phase)
0.6 Remote Similarity NPD3156 Discontinued

  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