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: NPC18951

*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 IC50 = 15000.0 nM PMID[554372]
NPT865 Individual Protein Fatty acid synthase Homo sapiens IC50 = 100000.0 nM PMID[554373]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 1.67 % PMID[554374]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = -11.37 % PMID[554375]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.0 % PMID[554376]

☑ 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 NPC18951 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
0.9615 High Similarity NPC85813
0.9615 High Similarity NPC25417
0.9615 High Similarity NPC261831
0.9615 High Similarity NPC424
0.9615 High Similarity NPC32467
0.9615 High Similarity NPC88966
0.9615 High Similarity NPC290563
0.9615 High Similarity NPC154245
0.9615 High Similarity NPC6095
0.9615 High Similarity NPC87564
0.9615 High Similarity NPC281972
0.9444 High Similarity NPC225929
0.9423 High Similarity NPC139029
0.9423 High Similarity NPC70387
0.9423 High Similarity NPC36061
0.9423 High Similarity NPC1813
0.9423 High Similarity NPC294548
0.9423 High Similarity NPC321062
0.9259 High Similarity NPC477201
0.9231 High Similarity NPC92114
0.9231 High Similarity NPC281245
0.9074 High Similarity NPC228473
0.9038 High Similarity NPC262968
0.8947 High Similarity NPC174447
0.8947 High Similarity NPC251042
0.8947 High Similarity NPC122521
0.8909 High Similarity NPC187777
0.8909 High Similarity NPC179764
0.8846 High Similarity NPC224227
0.8846 High Similarity NPC59051
0.8793 High Similarity NPC40082
0.8772 High Similarity NPC106851
0.8772 High Similarity NPC274927
0.8727 High Similarity NPC473863
0.8727 High Similarity NPC54766
0.8727 High Similarity NPC274290
0.8704 High Similarity NPC39633
0.8704 High Similarity NPC139545
0.8704 High Similarity NPC309606
0.8667 High Similarity NPC255863
0.8667 High Similarity NPC318420
0.8667 High Similarity NPC326268
0.8667 High Similarity NPC245947
0.8667 High Similarity NPC136164
0.8654 High Similarity NPC5413
0.8654 High Similarity NPC149821
0.8621 High Similarity NPC243532
0.8475 Intermediate Similarity NPC201939
0.8462 Intermediate Similarity NPC180534
0.8462 Intermediate Similarity NPC207292
0.8462 Intermediate Similarity NPC91495
0.8393 Intermediate Similarity NPC128061
0.8393 Intermediate Similarity NPC223677
0.8393 Intermediate Similarity NPC200845
0.8393 Intermediate Similarity NPC28779
0.8393 Intermediate Similarity NPC10316
0.8305 Intermediate Similarity NPC235242
0.8246 Intermediate Similarity NPC325977
0.8214 Intermediate Similarity NPC87394
0.8197 Intermediate Similarity NPC68343
0.8197 Intermediate Similarity NPC328089
0.8182 Intermediate Similarity NPC18357
0.8167 Intermediate Similarity NPC174560
0.8167 Intermediate Similarity NPC125312
0.8077 Intermediate Similarity NPC117572
0.8036 Intermediate Similarity NPC71761
0.8 Intermediate Similarity NPC470410
0.8 Intermediate Similarity NPC476660
0.8 Intermediate Similarity NPC328311
0.8 Intermediate Similarity NPC284212
0.8 Intermediate Similarity NPC28205
0.8 Intermediate Similarity NPC327112
0.8 Intermediate Similarity NPC470412
0.7966 Intermediate Similarity NPC267817
0.7966 Intermediate Similarity NPC34416
0.7903 Intermediate Similarity NPC470320
0.7895 Intermediate Similarity NPC322461
0.7869 Intermediate Similarity NPC328776
0.7869 Intermediate Similarity NPC320305
0.7869 Intermediate Similarity NPC321838
0.7846 Intermediate Similarity NPC143396
0.7846 Intermediate Similarity NPC473772
0.7833 Intermediate Similarity NPC329550
0.7812 Intermediate Similarity NPC330426
0.7812 Intermediate Similarity NPC26500
0.7812 Intermediate Similarity NPC127091
0.7812 Intermediate Similarity NPC271921
0.7812 Intermediate Similarity NPC99619
0.7812 Intermediate Similarity NPC22101
0.7812 Intermediate Similarity NPC148192
0.7812 Intermediate Similarity NPC104537
0.7778 Intermediate Similarity NPC216130
0.7759 Intermediate Similarity NPC52264
0.7705 Intermediate Similarity NPC229252
0.7705 Intermediate Similarity NPC143857
0.7692 Intermediate Similarity NPC324981
0.7692 Intermediate Similarity NPC48218
0.7692 Intermediate Similarity NPC53302
0.7692 Intermediate Similarity NPC270796
0.7692 Intermediate Similarity NPC473559
0.7692 Intermediate Similarity NPC141481
0.7679 Intermediate Similarity NPC48162
0.7656 Intermediate Similarity NPC142423
0.7656 Intermediate Similarity NPC308294
0.7647 Intermediate Similarity NPC227396
0.7647 Intermediate Similarity NPC474321
0.7619 Intermediate Similarity NPC226592
0.7586 Intermediate Similarity NPC137538
0.7576 Intermediate Similarity NPC317583
0.7544 Intermediate Similarity NPC161366
0.7541 Intermediate Similarity NPC329249
0.7538 Intermediate Similarity NPC473829
0.7538 Intermediate Similarity NPC475443
0.7536 Intermediate Similarity NPC476844
0.75 Intermediate Similarity NPC320642
0.75 Intermediate Similarity NPC476655
0.75 Intermediate Similarity NPC325627
0.75 Intermediate Similarity NPC317881
0.75 Intermediate Similarity NPC323045
0.75 Intermediate Similarity NPC476654
0.75 Intermediate Similarity NPC476657
0.7463 Intermediate Similarity NPC42526
0.746 Intermediate Similarity NPC54925
0.746 Intermediate Similarity NPC477707
0.7458 Intermediate Similarity NPC45626
0.7424 Intermediate Similarity NPC476614
0.7391 Intermediate Similarity NPC237591
0.7391 Intermediate Similarity NPC3753
0.7385 Intermediate Similarity NPC476659
0.7385 Intermediate Similarity NPC476656
0.7377 Intermediate Similarity NPC469373
0.7377 Intermediate Similarity NPC329819
0.7368 Intermediate Similarity NPC477458
0.7353 Intermediate Similarity NPC288667
0.7353 Intermediate Similarity NPC320119
0.7344 Intermediate Similarity NPC234767
0.7324 Intermediate Similarity NPC120776
0.7324 Intermediate Similarity NPC240170
0.7321 Intermediate Similarity NPC207815
0.7308 Intermediate Similarity NPC209970
0.7308 Intermediate Similarity NPC307783
0.7308 Intermediate Similarity NPC216630
0.7308 Intermediate Similarity NPC149184
0.7308 Intermediate Similarity NPC196924
0.7308 Intermediate Similarity NPC171736
0.7302 Intermediate Similarity NPC477829
0.7273 Intermediate Similarity NPC49863
0.7273 Intermediate Similarity NPC278895
0.7273 Intermediate Similarity NPC42304
0.7273 Intermediate Similarity NPC60120
0.7258 Intermediate Similarity NPC322002
0.7246 Intermediate Similarity NPC326024
0.7241 Intermediate Similarity NPC129458
0.7213 Intermediate Similarity NPC323436
0.7213 Intermediate Similarity NPC323597
0.7213 Intermediate Similarity NPC323498
0.7213 Intermediate Similarity NPC211752
0.717 Intermediate Similarity NPC67462
0.7143 Intermediate Similarity NPC92558
0.7143 Intermediate Similarity NPC301065
0.7123 Intermediate Similarity NPC263574
0.7123 Intermediate Similarity NPC469747
0.7121 Intermediate Similarity NPC328653
0.7119 Intermediate Similarity NPC225066
0.7119 Intermediate Similarity NPC10081
0.7101 Intermediate Similarity NPC318814
0.7101 Intermediate Similarity NPC320669
0.7101 Intermediate Similarity NPC160817
0.7091 Intermediate Similarity NPC76976
0.7077 Intermediate Similarity NPC476658
0.7059 Intermediate Similarity NPC236208
0.7049 Intermediate Similarity NPC327388
0.7037 Intermediate Similarity NPC74845
0.7018 Intermediate Similarity NPC163345
0.697 Remote Similarity NPC323477
0.6964 Remote Similarity NPC44363
0.6964 Remote Similarity NPC110234
0.6964 Remote Similarity NPC163751
0.6957 Remote Similarity NPC475310
0.6949 Remote Similarity NPC310746
0.6949 Remote Similarity NPC303765
0.6944 Remote Similarity NPC469514
0.6944 Remote Similarity NPC279537
0.6944 Remote Similarity NPC309399
0.6923 Remote Similarity NPC316674
0.6923 Remote Similarity NPC279026
0.6923 Remote Similarity NPC113928
0.6923 Remote Similarity NPC301585
0.6923 Remote Similarity NPC322457
0.6923 Remote Similarity NPC261080
0.6923 Remote Similarity NPC477830
0.6923 Remote Similarity NPC154186
0.6923 Remote Similarity NPC14227
0.6923 Remote Similarity NPC201844
0.6923 Remote Similarity NPC301696
0.6909 Remote Similarity NPC8219
0.6901 Remote Similarity NPC213223
0.6901 Remote Similarity NPC103958
0.6901 Remote Similarity NPC283908
0.6901 Remote Similarity NPC476046

  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 NPC18951 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
0.9615 High Similarity NPD4266 Approved
0.9615 High Similarity NPD3196 Approved
0.9615 High Similarity NPD3195 Phase 2
0.9615 High Similarity NPD3194 Approved
0.9423 High Similarity NPD3172 Approved
0.9038 High Similarity NPD28 Approved
0.9038 High Similarity NPD29 Approved
0.8654 High Similarity NPD3173 Approved
0.8462 Intermediate Similarity NPD622 Approved
0.8197 Intermediate Similarity NPD3197 Phase 1
0.8077 Intermediate Similarity NPD4222 Approved
0.8077 Intermediate Similarity NPD39 Approved
0.8077 Intermediate Similarity NPD3174 Discontinued
0.8 Intermediate Similarity NPD4246 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD5326 Phase 3
0.7308 Intermediate Similarity NPD2270 Approved
0.7273 Intermediate Similarity NPD4247 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5343 Approved
0.6923 Remote Similarity NPD633 Phase 3
0.6923 Remote Similarity NPD9448 Phase 2
0.6909 Remote Similarity NPD3199 Clinical (unspecified phase)
0.6866 Remote Similarity NPD7331 Phase 2
0.6849 Remote Similarity NPD4756 Discovery
0.6806 Remote Similarity NPD8039 Approved
0.6757 Remote Similarity NPD3732 Approved
0.6731 Remote Similarity NPD3206 Approved
0.6667 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6607 Remote Similarity NPD6097 Approved
0.6607 Remote Similarity NPD6096 Approved
0.6604 Remote Similarity NPD9655 Approved
0.6579 Remote Similarity NPD5368 Approved
0.6562 Remote Similarity NPD6109 Phase 1
0.6533 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6494 Remote Similarity NPD5369 Approved
0.6441 Remote Similarity NPD4220 Pre-registration
0.641 Remote Similarity NPD4270 Approved
0.641 Remote Similarity NPD4269 Approved
0.641 Remote Similarity NPD6435 Approved
0.6377 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6364 Remote Similarity NPD4252 Approved
0.6329 Remote Similarity NPD7154 Phase 3
0.6329 Remote Similarity NPD5362 Discontinued
0.6316 Remote Similarity NPD4268 Approved
0.6316 Remote Similarity NPD4271 Approved
0.6265 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6265 Remote Similarity NPD6101 Approved
0.6265 Remote Similarity NPD5346 Phase 2
0.6265 Remote Similarity NPD5347 Phase 2
0.6232 Remote Similarity NPD7341 Phase 2
0.622 Remote Similarity NPD4793 Discontinued
0.6207 Remote Similarity NPD634 Phase 3
0.6173 Remote Similarity NPD5363 Approved
0.6154 Remote Similarity NPD4820 Approved
0.6154 Remote Similarity NPD4819 Approved
0.6154 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6154 Remote Similarity NPD4822 Approved
0.6154 Remote Similarity NPD4821 Approved
0.6129 Remote Similarity NPD3186 Phase 1
0.6118 Remote Similarity NPD6411 Approved
0.6118 Remote Similarity NPD7983 Approved
0.6098 Remote Similarity NPD5786 Approved
0.6076 Remote Similarity NPD226 Approved
0.6047 Remote Similarity NPD5778 Approved
0.6047 Remote Similarity NPD5779 Approved
0.6034 Remote Similarity NPD2699 Approved
0.6029 Remote Similarity NPD4191 Approved
0.6029 Remote Similarity NPD4192 Approved
0.6029 Remote Similarity NPD4194 Approved
0.6029 Remote Similarity NPD4193 Approved
0.5968 Remote Similarity NPD6927 Phase 3
0.5938 Remote Similarity NPD3730 Approved
0.5938 Remote Similarity NPD3728 Approved
0.5938 Remote Similarity NPD3729 Clinical (unspecified phase)
0.593 Remote Similarity NPD5284 Approved
0.593 Remote Similarity NPD5281 Approved
0.5926 Remote Similarity NPD5332 Approved
0.5926 Remote Similarity NPD9491 Approved
0.5926 Remote Similarity NPD5331 Approved
0.5915 Remote Similarity NPD3704 Approved
0.5882 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5882 Remote Similarity NPD800 Approved
0.5875 Remote Similarity NPD857 Phase 3
0.5875 Remote Similarity NPD4790 Discontinued
0.5843 Remote Similarity NPD7839 Suspended
0.5814 Remote Similarity NPD1086 Approved
0.5814 Remote Similarity NPD1090 Approved
0.5814 Remote Similarity NPD1089 Approved
0.5814 Remote Similarity NPD5785 Approved
0.5795 Remote Similarity NPD5122 Clinical (unspecified phase)
0.575 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5783 Phase 3
0.5714 Remote Similarity NPD6422 Discontinued
0.5698 Remote Similarity NPD5370 Suspended
0.5696 Remote Similarity NPD225 Approved
0.5696 Remote Similarity NPD227 Approved
0.569 Remote Similarity NPD387 Clinical (unspecified phase)
0.5682 Remote Similarity NPD1088 Approved
0.5667 Remote Similarity NPD9430 Approved
0.5667 Remote Similarity NPD4265 Approved
0.5667 Remote Similarity NPD9431 Approved
0.5647 Remote Similarity NPD4251 Approved
0.5647 Remote Similarity NPD4250 Approved
0.5634 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5632 Remote Similarity NPD6698 Approved
0.5632 Remote Similarity NPD46 Approved
0.5606 Remote Similarity NPD4627 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