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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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC22918

*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
NPT2 Others Unspecified Potency = 6513.1 nM PMID[550796]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 4147.5 nM PMID[550796]
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency n.a. 89125.1 nM PMID[550796]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 10417.9 nM PMID[550796]

☑ 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 NPC22918 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
0.988 High Similarity NPC148534
0.9759 High Similarity NPC258501
0.9535 High Similarity NPC276298
0.9398 High Similarity NPC259296
0.9398 High Similarity NPC98276
0.9176 High Similarity NPC171484
0.9176 High Similarity NPC149018
0.908 High Similarity NPC50464
0.8876 High Similarity NPC473150
0.8876 High Similarity NPC294643
0.8876 High Similarity NPC274274
0.8652 High Similarity NPC93190
0.8602 High Similarity NPC470684
0.8602 High Similarity NPC470683
0.7917 Intermediate Similarity NPC284063
0.7864 Intermediate Similarity NPC193741
0.7835 Intermediate Similarity NPC86843
0.7812 Intermediate Similarity NPC93869
0.7812 Intermediate Similarity NPC6765
0.78 Intermediate Similarity NPC329834
0.7791 Intermediate Similarity NPC279575
0.7727 Intermediate Similarity NPC170595
0.7714 Intermediate Similarity NPC475924
0.7714 Intermediate Similarity NPC475851
0.7708 Intermediate Similarity NPC274588
0.7692 Intermediate Similarity NPC220167
0.7692 Intermediate Similarity NPC136699
0.7684 Intermediate Similarity NPC235051
0.7647 Intermediate Similarity NPC127235
0.7604 Intermediate Similarity NPC280390
0.76 Intermediate Similarity NPC216911
0.76 Intermediate Similarity NPC476228
0.7573 Intermediate Similarity NPC80338
0.7573 Intermediate Similarity NPC148270
0.7573 Intermediate Similarity NPC197813
0.7551 Intermediate Similarity NPC170527
0.75 Intermediate Similarity NPC476320
0.75 Intermediate Similarity NPC66504
0.75 Intermediate Similarity NPC476211
0.7476 Intermediate Similarity NPC170432
0.7451 Intermediate Similarity NPC37240
0.7451 Intermediate Similarity NPC475928
0.7442 Intermediate Similarity NPC470660
0.7442 Intermediate Similarity NPC470659
0.7426 Intermediate Similarity NPC476230
0.7426 Intermediate Similarity NPC27474
0.7426 Intermediate Similarity NPC3488
0.7426 Intermediate Similarity NPC287539
0.7353 Intermediate Similarity NPC35185
0.7353 Intermediate Similarity NPC304163
0.7353 Intermediate Similarity NPC474730
0.7353 Intermediate Similarity NPC177013
0.7353 Intermediate Similarity NPC4899
0.7347 Intermediate Similarity NPC63897
0.7333 Intermediate Similarity NPC110701
0.7327 Intermediate Similarity NPC244878
0.7308 Intermediate Similarity NPC474569
0.73 Intermediate Similarity NPC76486
0.7292 Intermediate Similarity NPC299527
0.7282 Intermediate Similarity NPC329704
0.7255 Intermediate Similarity NPC20673
0.7241 Intermediate Similarity NPC248427
0.7234 Intermediate Similarity NPC470658
0.7228 Intermediate Similarity NPC151093
0.7228 Intermediate Similarity NPC37866
0.7212 Intermediate Similarity NPC312774
0.72 Intermediate Similarity NPC161293
0.7157 Intermediate Similarity NPC91497
0.7156 Intermediate Similarity NPC287075
0.7143 Intermediate Similarity NPC26798
0.7143 Intermediate Similarity NPC48463
0.7143 Intermediate Similarity NPC219656
0.7129 Intermediate Similarity NPC58267
0.7129 Intermediate Similarity NPC261372
0.7129 Intermediate Similarity NPC263674
0.7113 Intermediate Similarity NPC104129
0.7113 Intermediate Similarity NPC249408
0.7103 Intermediate Similarity NPC40440
0.7103 Intermediate Similarity NPC42482
0.71 Intermediate Similarity NPC291709
0.71 Intermediate Similarity NPC241407
0.7097 Intermediate Similarity NPC20072
0.7087 Intermediate Similarity NPC98859
0.7087 Intermediate Similarity NPC31346
0.7087 Intermediate Similarity NPC219038
0.7087 Intermediate Similarity NPC4637
0.7075 Intermediate Similarity NPC226642
0.7065 Intermediate Similarity NPC100697
0.7064 Intermediate Similarity NPC19888
0.7059 Intermediate Similarity NPC157739
0.7059 Intermediate Similarity NPC158088
0.7054 Intermediate Similarity NPC472080
0.7048 Intermediate Similarity NPC475521
0.7048 Intermediate Similarity NPC475365
0.7048 Intermediate Similarity NPC474464
0.7041 Intermediate Similarity NPC117596
0.703 Intermediate Similarity NPC207617
0.703 Intermediate Similarity NPC472989
0.7021 Intermediate Similarity NPC260852
0.7019 Intermediate Similarity NPC471599
0.7019 Intermediate Similarity NPC106668
0.7019 Intermediate Similarity NPC136816
0.7019 Intermediate Similarity NPC272015
0.7018 Intermediate Similarity NPC233500
0.701 Intermediate Similarity NPC248312
0.7009 Intermediate Similarity NPC7213
0.699 Remote Similarity NPC471247
0.6981 Remote Similarity NPC181845
0.6981 Remote Similarity NPC242748
0.6981 Remote Similarity NPC474015
0.6981 Remote Similarity NPC473476
0.6981 Remote Similarity NPC473923
0.6972 Remote Similarity NPC477032
0.6972 Remote Similarity NPC197231
0.6972 Remote Similarity NPC124677
0.6972 Remote Similarity NPC477028
0.697 Remote Similarity NPC472125
0.697 Remote Similarity NPC472124
0.697 Remote Similarity NPC472126
0.6961 Remote Similarity NPC472290
0.6961 Remote Similarity NPC473890
0.6961 Remote Similarity NPC476057
0.6961 Remote Similarity NPC243728
0.6961 Remote Similarity NPC473555
0.6961 Remote Similarity NPC153559
0.6961 Remote Similarity NPC278939
0.6961 Remote Similarity NPC471770
0.6961 Remote Similarity NPC347923
0.6957 Remote Similarity NPC196130
0.6952 Remote Similarity NPC475701
0.6952 Remote Similarity NPC27687
0.6947 Remote Similarity NPC474156
0.6944 Remote Similarity NPC472901
0.6944 Remote Similarity NPC208307
0.6931 Remote Similarity NPC240838
0.6923 Remote Similarity NPC4831
0.6923 Remote Similarity NPC88000
0.6923 Remote Similarity NPC267510
0.6923 Remote Similarity NPC472023
0.6923 Remote Similarity NPC470168
0.6923 Remote Similarity NPC129372
0.6923 Remote Similarity NPC188793
0.6923 Remote Similarity NPC47566
0.6923 Remote Similarity NPC309425
0.6923 Remote Similarity NPC160734
0.6916 Remote Similarity NPC283829
0.6916 Remote Similarity NPC230507
0.6916 Remote Similarity NPC305423
0.6916 Remote Similarity NPC470432
0.6916 Remote Similarity NPC113044
0.6916 Remote Similarity NPC473469
0.6916 Remote Similarity NPC14704
0.6916 Remote Similarity NPC161676
0.6916 Remote Similarity NPC94272
0.6916 Remote Similarity NPC33053
0.6909 Remote Similarity NPC308140
0.6909 Remote Similarity NPC473567
0.6909 Remote Similarity NPC216595
0.6909 Remote Similarity NPC254255
0.6907 Remote Similarity NPC31349
0.69 Remote Similarity NPC470187
0.69 Remote Similarity NPC61201
0.6897 Remote Similarity NPC219804
0.6893 Remote Similarity NPC90819
0.6893 Remote Similarity NPC312325
0.6893 Remote Similarity NPC223700
0.6893 Remote Similarity NPC469919
0.6893 Remote Similarity NPC117066
0.6893 Remote Similarity NPC274458
0.6893 Remote Similarity NPC469918
0.6893 Remote Similarity NPC79449
0.6893 Remote Similarity NPC474957
0.6893 Remote Similarity NPC473307
0.6893 Remote Similarity NPC96399
0.6893 Remote Similarity NPC124181
0.6887 Remote Similarity NPC470885
0.6887 Remote Similarity NPC187400
0.6887 Remote Similarity NPC221562
0.6887 Remote Similarity NPC471111
0.6869 Remote Similarity NPC307699
0.6869 Remote Similarity NPC197107
0.6863 Remote Similarity NPC474297
0.6863 Remote Similarity NPC241911
0.6857 Remote Similarity NPC214714
0.6857 Remote Similarity NPC200672
0.6857 Remote Similarity NPC154452
0.6857 Remote Similarity NPC13171
0.6857 Remote Similarity NPC195510
0.6852 Remote Similarity NPC476541
0.6852 Remote Similarity NPC476539
0.6852 Remote Similarity NPC472896
0.6852 Remote Similarity NPC476538
0.6852 Remote Similarity NPC98696
0.6852 Remote Similarity NPC476540
0.6852 Remote Similarity NPC472897
0.6852 Remote Similarity NPC235824
0.6852 Remote Similarity NPC475634
0.6852 Remote Similarity NPC295980
0.6847 Remote Similarity NPC476546
0.6827 Remote Similarity NPC306344

  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 NPC22918 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
0.6724 Remote Similarity NPD7503 Approved
0.6465 Remote Similarity NPD4249 Approved
0.6455 Remote Similarity NPD6412 Phase 2
0.6441 Remote Similarity NPD8033 Approved
0.64 Remote Similarity NPD4251 Approved
0.64 Remote Similarity NPD4250 Approved
0.6325 Remote Similarity NPD7327 Approved
0.6325 Remote Similarity NPD7328 Approved
0.6271 Remote Similarity NPD7516 Approved
0.625 Remote Similarity NPD8171 Discontinued
0.6238 Remote Similarity NPD7524 Approved
0.6218 Remote Similarity NPD8294 Approved
0.6218 Remote Similarity NPD8377 Approved
0.6167 Remote Similarity NPD8379 Approved
0.6167 Remote Similarity NPD8296 Approved
0.6167 Remote Similarity NPD8378 Approved
0.6167 Remote Similarity NPD8380 Approved
0.6167 Remote Similarity NPD8335 Approved
0.6121 Remote Similarity NPD8133 Approved
0.61 Remote Similarity NPD7338 Clinical (unspecified phase)
0.602 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6 Remote Similarity NPD6695 Phase 3
0.5984 Remote Similarity NPD6370 Approved
0.5968 Remote Similarity NPD7507 Approved
0.5965 Remote Similarity NPD6686 Approved
0.5948 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5905 Remote Similarity NPD7838 Discovery
0.5905 Remote Similarity NPD6698 Approved
0.5905 Remote Similarity NPD46 Approved
0.5905 Remote Similarity NPD3168 Discontinued
0.5897 Remote Similarity NPD6053 Discontinued
0.5859 Remote Similarity NPD4821 Approved
0.5859 Remote Similarity NPD4819 Approved
0.5859 Remote Similarity NPD4822 Approved
0.5859 Remote Similarity NPD4820 Approved
0.5827 Remote Similarity NPD7319 Approved
0.582 Remote Similarity NPD6054 Approved
0.5818 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5816 Remote Similarity NPD4271 Approved
0.5816 Remote Similarity NPD4268 Approved
0.5773 Remote Similarity NPD6933 Approved
0.5772 Remote Similarity NPD8513 Phase 3
0.5772 Remote Similarity NPD6016 Approved
0.5772 Remote Similarity NPD6015 Approved
0.5769 Remote Similarity NPD7750 Discontinued
0.5748 Remote Similarity NPD7736 Approved
0.5745 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5743 Remote Similarity NPD6435 Approved
0.5729 Remote Similarity NPD1811 Approved
0.5729 Remote Similarity NPD1810 Approved
0.5726 Remote Similarity NPD5988 Approved
0.5714 Remote Similarity NPD894 Approved
0.5714 Remote Similarity NPD893 Approved
0.5714 Remote Similarity NPD888 Phase 3
0.5714 Remote Similarity NPD895 Approved
0.5714 Remote Similarity NPD889 Approved
0.5714 Remote Similarity NPD891 Phase 3
0.5714 Remote Similarity NPD887 Approved
0.5714 Remote Similarity NPD892 Phase 3
0.5714 Remote Similarity NPD5344 Discontinued
0.5714 Remote Similarity NPD890 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6932 Approved
0.5702 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5702 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5702 Remote Similarity NPD8170 Clinical (unspecified phase)
0.57 Remote Similarity NPD6928 Phase 2
0.57 Remote Similarity NPD6930 Phase 2
0.57 Remote Similarity NPD6931 Approved
0.5698 Remote Similarity NPD2267 Suspended
0.5692 Remote Similarity NPD8449 Approved
0.5691 Remote Similarity NPD6059 Approved
0.5691 Remote Similarity NPD6319 Approved
0.5669 Remote Similarity NPD8293 Discontinued
0.5663 Remote Similarity NPD904 Phase 3
0.5663 Remote Similarity NPD905 Approved
0.5649 Remote Similarity NPD8450 Suspended
0.5645 Remote Similarity NPD8517 Approved
0.5645 Remote Similarity NPD8515 Approved
0.5645 Remote Similarity NPD8516 Approved
0.5635 Remote Similarity NPD7492 Approved
0.5607 Remote Similarity NPD8522 Clinical (unspecified phase)
0.56 Remote Similarity NPD6929 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