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  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC22329

*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 Vmax = 684.0 microM/min/mg PMID[486283]
NPT2 Others Unspecified Vmax = 2.19 microM/min/mg PMID[486283]
NPT2 Others Unspecified Km = 75000.0 nM PMID[486283]
NPT2 Others Unspecified Vmax = 0.37 umol/min/mg PMID[486283]
NPT2 Others Unspecified Imax = 88.0 % PMID[486283]
NPT1365 Organism Trichoplusia ni Trichoplusia ni mortality = 23.3 % PMID[486284]
NPT1365 Organism Trichoplusia ni Trichoplusia ni DC50 = 4.2 microg/cm2 PMID[486284]
NPT1365 Organism Trichoplusia ni Trichoplusia ni FDI = 86.7 % PMID[486284]
NPT489 Organism Coptotermes formosanus Coptotermes formosanus Activity = 7.2 mg PMID[486285]
NPT489 Organism Coptotermes formosanus Coptotermes formosanus mortality = 90.0 % PMID[486285]
NPT489 Organism Coptotermes formosanus Coptotermes formosanus mortality = 81.7 % PMID[486285]
NPT489 Organism Coptotermes formosanus Coptotermes formosanus mortality = 75.0 % PMID[486285]

☑ 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 NPC22329 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
0.9787 High Similarity NPC220191
0.92 High Similarity NPC474805
0.902 High Similarity NPC317796
0.902 High Similarity NPC129710
0.8723 High Similarity NPC106547
0.8542 High Similarity NPC110396
0.8519 High Similarity NPC299369
0.8519 High Similarity NPC200831
0.8519 High Similarity NPC224103
0.8462 Intermediate Similarity NPC168521
0.8364 Intermediate Similarity NPC139056
0.8214 Intermediate Similarity NPC473494
0.7925 Intermediate Similarity NPC137396
0.7872 Intermediate Similarity NPC111474
0.7797 Intermediate Similarity NPC151728
0.7797 Intermediate Similarity NPC57463
0.7667 Intermediate Similarity NPC34622
0.7667 Intermediate Similarity NPC474400
0.7581 Intermediate Similarity NPC474619
0.7541 Intermediate Similarity NPC98897
0.7419 Intermediate Similarity NPC16119
0.7344 Intermediate Similarity NPC262673
0.7302 Intermediate Similarity NPC243272
0.7302 Intermediate Similarity NPC251429
0.7302 Intermediate Similarity NPC298249
0.7255 Intermediate Similarity NPC477686
0.7231 Intermediate Similarity NPC94743
0.7231 Intermediate Similarity NPC291062
0.7188 Intermediate Similarity NPC146376
0.7188 Intermediate Similarity NPC263382
0.7188 Intermediate Similarity NPC125578
0.7188 Intermediate Similarity NPC134385
0.7121 Intermediate Similarity NPC474539
0.7119 Intermediate Similarity NPC320421
0.7115 Intermediate Similarity NPC166788
0.7115 Intermediate Similarity NPC191337
0.7077 Intermediate Similarity NPC94488
0.6923 Remote Similarity NPC134593
0.6912 Remote Similarity NPC264178
0.6912 Remote Similarity NPC147438
0.6897 Remote Similarity NPC25038
0.6809 Remote Similarity NPC269641
0.6792 Remote Similarity NPC158853
0.678 Remote Similarity NPC150717
0.6714 Remote Similarity NPC26504
0.6667 Remote Similarity NPC143168
0.6667 Remote Similarity NPC474825
0.6667 Remote Similarity NPC46565
0.6667 Remote Similarity NPC477830
0.6667 Remote Similarity NPC53109
0.6667 Remote Similarity NPC229046
0.662 Remote Similarity NPC473536
0.6618 Remote Similarity NPC66365
0.6613 Remote Similarity NPC309408
0.6613 Remote Similarity NPC79756
0.6607 Remote Similarity NPC15325
0.6607 Remote Similarity NPC118788
0.6607 Remote Similarity NPC107703
0.6604 Remote Similarity NPC25771
0.6596 Remote Similarity NPC12889
0.6562 Remote Similarity NPC7029
0.6562 Remote Similarity NPC475618
0.6557 Remote Similarity NPC281195
0.6508 Remote Similarity NPC68044
0.65 Remote Similarity NPC221763
0.6471 Remote Similarity NPC101147
0.6452 Remote Similarity NPC133600
0.6452 Remote Similarity NPC203233
0.6415 Remote Similarity NPC216921
0.6415 Remote Similarity NPC292463
0.6393 Remote Similarity NPC268185
0.6383 Remote Similarity NPC266979
0.6379 Remote Similarity NPC191643
0.6364 Remote Similarity NPC471752
0.6364 Remote Similarity NPC475555
0.6364 Remote Similarity NPC475675
0.6333 Remote Similarity NPC173157
0.6333 Remote Similarity NPC297280
0.6327 Remote Similarity NPC38497
0.6316 Remote Similarity NPC225974
0.6316 Remote Similarity NPC163984
0.6316 Remote Similarity NPC228776
0.6316 Remote Similarity NPC176819
0.6316 Remote Similarity NPC58970
0.6296 Remote Similarity NPC471753
0.6271 Remote Similarity NPC116366
0.6269 Remote Similarity NPC203335
0.6212 Remote Similarity NPC7940
0.6212 Remote Similarity NPC101670
0.62 Remote Similarity NPC185839
0.62 Remote Similarity NPC254764
0.619 Remote Similarity NPC86789
0.619 Remote Similarity NPC38455
0.6164 Remote Similarity NPC471225
0.6154 Remote Similarity NPC12319
0.6154 Remote Similarity NPC18205
0.6154 Remote Similarity NPC113082
0.6154 Remote Similarity NPC474774
0.6129 Remote Similarity NPC283502
0.6129 Remote Similarity NPC71755
0.6119 Remote Similarity NPC469446
0.6111 Remote Similarity NPC301972
0.6104 Remote Similarity NPC288281
0.6087 Remote Similarity NPC474060
0.6078 Remote Similarity NPC180840
0.6071 Remote Similarity NPC8610
0.6071 Remote Similarity NPC262558
0.6053 Remote Similarity NPC99308
0.6053 Remote Similarity NPC474085
0.6042 Remote Similarity NPC304788
0.6034 Remote Similarity NPC236338
0.6034 Remote Similarity NPC32351
0.6034 Remote Similarity NPC20934
0.6034 Remote Similarity NPC288381
0.6034 Remote Similarity NPC15789
0.6032 Remote Similarity NPC189700
0.6029 Remote Similarity NPC122627
0.6 Remote Similarity NPC151648
0.6 Remote Similarity NPC15193
0.6 Remote Similarity NPC263732
0.6 Remote Similarity NPC37644
0.6 Remote Similarity NPC23117
0.6 Remote Similarity NPC75134
0.597 Remote Similarity NPC476589
0.5965 Remote Similarity NPC324812
0.5962 Remote Similarity NPC217923
0.5949 Remote Similarity NPC241512
0.5949 Remote Similarity NPC8518
0.5949 Remote Similarity NPC6185
0.5949 Remote Similarity NPC132228
0.5949 Remote Similarity NPC263997
0.5946 Remote Similarity NPC283087
0.5942 Remote Similarity NPC477117
0.5932 Remote Similarity NPC64866
0.5909 Remote Similarity NPC2328
0.5909 Remote Similarity NPC475073
0.5909 Remote Similarity NPC474658
0.5902 Remote Similarity NPC478120
0.5902 Remote Similarity NPC135537
0.5902 Remote Similarity NPC218486
0.5893 Remote Similarity NPC270706
0.5882 Remote Similarity NPC137163
0.5875 Remote Similarity NPC291712
0.5862 Remote Similarity NPC145311
0.5862 Remote Similarity NPC234084
0.5849 Remote Similarity NPC2741
0.5846 Remote Similarity NPC130953
0.5846 Remote Similarity NPC98519
0.5844 Remote Similarity NPC475833
0.5833 Remote Similarity NPC471751
0.5823 Remote Similarity NPC469884
0.5811 Remote Similarity NPC477708
0.5789 Remote Similarity NPC100380
0.5789 Remote Similarity NPC291260
0.5789 Remote Similarity NPC87137
0.5789 Remote Similarity NPC128280
0.5781 Remote Similarity NPC311852
0.5775 Remote Similarity NPC107848
0.5769 Remote Similarity NPC47450
0.5763 Remote Similarity NPC275316
0.5758 Remote Similarity NPC228574
0.5758 Remote Similarity NPC294304
0.5753 Remote Similarity NPC122244
0.575 Remote Similarity NPC77971
0.575 Remote Similarity NPC281172
0.575 Remote Similarity NPC133652
0.575 Remote Similarity NPC2640
0.575 Remote Similarity NPC475614
0.5738 Remote Similarity NPC268564
0.5738 Remote Similarity NPC14002
0.5738 Remote Similarity NPC296311
0.5735 Remote Similarity NPC471565
0.5735 Remote Similarity NPC273600
0.5735 Remote Similarity NPC182794
0.5735 Remote Similarity NPC471556
0.5735 Remote Similarity NPC471566
0.5733 Remote Similarity NPC272267
0.5714 Remote Similarity NPC51846
0.5714 Remote Similarity NPC86948
0.5694 Remote Similarity NPC133098
0.5692 Remote Similarity NPC286189
0.569 Remote Similarity NPC91962
0.5686 Remote Similarity NPC75204
0.5672 Remote Similarity NPC477707
0.5672 Remote Similarity NPC473737
0.5672 Remote Similarity NPC132243
0.5667 Remote Similarity NPC30433
0.566 Remote Similarity NPC33761
0.566 Remote Similarity NPC200147
0.5658 Remote Similarity NPC99182
0.5658 Remote Similarity NPC469510
0.5652 Remote Similarity NPC248125
0.5652 Remote Similarity NPC472072
0.5652 Remote Similarity NPC470033
0.5645 Remote Similarity NPC474127
0.5645 Remote Similarity NPC300121
0.5645 Remote Similarity NPC100809
0.5645 Remote Similarity NPC209431
0.5645 Remote Similarity NPC5626
0.5645 Remote Similarity NPC189677

  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 NPC22329 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
0.8519 High Similarity NPD8779 Phase 3
0.7419 Intermediate Similarity NPD6108 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD9297 Discontinued
0.72 Intermediate Similarity NPD9091 Suspended
0.6792 Remote Similarity NPD9090 Phase 3
0.6667 Remote Similarity NPD2664 Clinical (unspecified phase)
0.662 Remote Similarity NPD4756 Discovery
0.6615 Remote Similarity NPD3704 Approved
0.6053 Remote Similarity NPD5115 Clinical (unspecified phase)
0.5962 Remote Similarity NPD5783 Phase 3
0.5873 Remote Similarity NPD9287 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9286 Clinical (unspecified phase)
0.5696 Remote Similarity NPD6110 Phase 1

  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