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: NPC113082

*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
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 31622.8 nM PMID[544216]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 39810.7 nM PMID[544216]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 1.3 nM PMID[544216]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 19952.6 nM PMID[544216]
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 89125.1 nM PMID[544217]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 84126.7 nM PMID[544216]
NPT11 Individual Protein Guanine nucleotide-binding protein G(s), subunit alpha Homo sapiens Potency n.a. 1584.9 nM PMID[544217]
NPT2711 Cell Line BALB/3T3 Mus musculus Inhibition = 29.76 % PMID[544218]
NPT2 Others Unspecified Potency n.a. 13810.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 22086.7 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 15848.9 nM PMID[544216]
NPT2 Others Unspecified Potency = 115.8 nM PMID[544217]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 13115.4 nM PMID[544217]
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency n.a. 50118.7 nM PMID[544216]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 1311.5 nM PMID[544217]
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency n.a. 1158.2 nM PMID[544217]
NPT2 Others Unspecified Ki = 766.0 nM PMID[544218]
NPT2 Others Unspecified Activity = 27.2 % PMID[544218]
NPT2 Others Unspecified Ki = 22800.0 nM PMID[544218]
NPT2 Others Unspecified Ki = 267.0 nM PMID[544218]
NPT35 Others n.a. K = 22.2 /M/min PMID[544218]
NPT35 Others n.a. log K = 1.35 n.a. PMID[544218]

☑ 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 NPC113082 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
0.8333 Intermediate Similarity NPC292463
0.8205 Intermediate Similarity NPC24833
0.814 Intermediate Similarity NPC25771
0.8043 Intermediate Similarity NPC15325
0.8 Intermediate Similarity NPC92863
0.8 Intermediate Similarity NPC155880
0.7955 Intermediate Similarity NPC191337
0.7805 Intermediate Similarity NPC217923
0.7727 Intermediate Similarity NPC477686
0.766 Intermediate Similarity NPC163984
0.766 Intermediate Similarity NPC176819
0.766 Intermediate Similarity NPC58970
0.7632 Intermediate Similarity NPC304788
0.7619 Intermediate Similarity NPC111474
0.7609 Intermediate Similarity NPC324812
0.7561 Intermediate Similarity NPC130923
0.7556 Intermediate Similarity NPC166788
0.7551 Intermediate Similarity NPC37644
0.7391 Intermediate Similarity NPC100380
0.7391 Intermediate Similarity NPC471752
0.7317 Intermediate Similarity NPC220061
0.7292 Intermediate Similarity NPC32351
0.7292 Intermediate Similarity NPC118788
0.725 Intermediate Similarity NPC269641
0.7143 Intermediate Similarity NPC64866
0.7111 Intermediate Similarity NPC301972
0.7111 Intermediate Similarity NPC216921
0.7083 Intermediate Similarity NPC145311
0.7073 Intermediate Similarity NPC38497
0.6977 Remote Similarity NPC33761
0.6957 Remote Similarity NPC145755
0.6957 Remote Similarity NPC114841
0.6957 Remote Similarity NPC471753
0.6957 Remote Similarity NPC267514
0.6939 Remote Similarity NPC474391
0.6939 Remote Similarity NPC228776
0.6905 Remote Similarity NPC279300
0.6905 Remote Similarity NPC185839
0.6875 Remote Similarity NPC91962
0.6863 Remote Similarity NPC268564
0.6852 Remote Similarity NPC311852
0.6842 Remote Similarity NPC155900
0.68 Remote Similarity NPC477458
0.675 Remote Similarity NPC266979
0.6744 Remote Similarity NPC180840
0.6731 Remote Similarity NPC322461
0.6667 Remote Similarity NPC8610
0.6667 Remote Similarity NPC75204
0.6667 Remote Similarity NPC270170
0.6667 Remote Similarity NPC262558
0.6667 Remote Similarity NPC471751
0.6667 Remote Similarity NPC7754
0.6667 Remote Similarity NPC33489
0.6585 Remote Similarity NPC12889
0.6538 Remote Similarity NPC23117
0.6538 Remote Similarity NPC14002
0.6538 Remote Similarity NPC474805
0.6538 Remote Similarity NPC296311
0.6531 Remote Similarity NPC471958
0.6522 Remote Similarity NPC67920
0.6522 Remote Similarity NPC208936
0.6522 Remote Similarity NPC287397
0.6522 Remote Similarity NPC298710
0.6491 Remote Similarity NPC269737
0.6481 Remote Similarity NPC325977
0.6481 Remote Similarity NPC473733
0.6471 Remote Similarity NPC30433
0.6458 Remote Similarity NPC474362
0.6458 Remote Similarity NPC474202
0.6444 Remote Similarity NPC101147
0.6444 Remote Similarity NPC323278
0.6429 Remote Similarity NPC473494
0.6429 Remote Similarity NPC72258
0.6415 Remote Similarity NPC5626
0.6415 Remote Similarity NPC209431
0.6415 Remote Similarity NPC100809
0.6379 Remote Similarity NPC288253
0.6364 Remote Similarity NPC283502
0.6346 Remote Similarity NPC137396
0.6327 Remote Similarity NPC14917
0.6327 Remote Similarity NPC4079
0.6327 Remote Similarity NPC236355
0.6275 Remote Similarity NPC220191
0.625 Remote Similarity NPC170799
0.625 Remote Similarity NPC139056
0.625 Remote Similarity NPC320421
0.625 Remote Similarity NPC308108
0.6226 Remote Similarity NPC69898
0.6226 Remote Similarity NPC45283
0.6226 Remote Similarity NPC295777
0.6167 Remote Similarity NPC251118
0.6154 Remote Similarity NPC234829
0.6154 Remote Similarity NPC22329
0.614 Remote Similarity NPC106851
0.614 Remote Similarity NPC274927
0.614 Remote Similarity NPC276764
0.614 Remote Similarity NPC472304
0.614 Remote Similarity NPC329550
0.6136 Remote Similarity NPC8416
0.6136 Remote Similarity NPC254764
0.6122 Remote Similarity NPC239754
0.6111 Remote Similarity NPC300121
0.6111 Remote Similarity NPC317796
0.6102 Remote Similarity NPC57463
0.6102 Remote Similarity NPC32285
0.6102 Remote Similarity NPC477707
0.6102 Remote Similarity NPC151728
0.6102 Remote Similarity NPC477830
0.6102 Remote Similarity NPC165695
0.6087 Remote Similarity NPC12319
0.6087 Remote Similarity NPC18205
0.6071 Remote Similarity NPC268185
0.6071 Remote Similarity NPC115385
0.6071 Remote Similarity NPC281230
0.6066 Remote Similarity NPC16119
0.6053 Remote Similarity NPC94980
0.6034 Remote Similarity NPC127582
0.6034 Remote Similarity NPC251042
0.6034 Remote Similarity NPC143857
0.6034 Remote Similarity NPC174447
0.6034 Remote Similarity NPC235242
0.6034 Remote Similarity NPC229252
0.6034 Remote Similarity NPC122521
0.6 Remote Similarity NPC44363
0.6 Remote Similarity NPC150162
0.6 Remote Similarity NPC110234
0.6 Remote Similarity NPC275472
0.6 Remote Similarity NPC474400
0.6 Remote Similarity NPC4638
0.6 Remote Similarity NPC34622
0.6 Remote Similarity NPC212210
0.6 Remote Similarity NPC163751
0.5968 Remote Similarity NPC474619
0.5968 Remote Similarity NPC106613
0.5965 Remote Similarity NPC27610
0.5965 Remote Similarity NPC56905
0.5962 Remote Similarity NPC225974
0.5957 Remote Similarity NPC221250
0.5932 Remote Similarity NPC40082
0.5932 Remote Similarity NPC213152
0.5932 Remote Similarity NPC168407
0.5926 Remote Similarity NPC474141
0.5918 Remote Similarity NPC106547
0.5902 Remote Similarity NPC470329
0.5902 Remote Similarity NPC98897
0.5882 Remote Similarity NPC91495
0.5882 Remote Similarity NPC207292
0.5873 Remote Similarity NPC260474
0.5873 Remote Similarity NPC87141
0.5873 Remote Similarity NPC188292
0.5862 Remote Similarity NPC285594
0.5862 Remote Similarity NPC96551
0.5862 Remote Similarity NPC203233
0.5849 Remote Similarity NPC27438
0.5833 Remote Similarity NPC53109
0.5833 Remote Similarity NPC322457
0.5833 Remote Similarity NPC143168
0.5818 Remote Similarity NPC189677
0.5818 Remote Similarity NPC129710
0.5806 Remote Similarity NPC472072
0.58 Remote Similarity NPC110396
0.58 Remote Similarity NPC117572
0.5789 Remote Similarity NPC200831
0.5789 Remote Similarity NPC224103
0.5789 Remote Similarity NPC299369
0.5789 Remote Similarity NPC193695
0.5789 Remote Similarity NPC192843
0.5781 Remote Similarity NPC262673
0.5781 Remote Similarity NPC256846
0.5781 Remote Similarity NPC136473
0.5769 Remote Similarity NPC149821
0.5769 Remote Similarity NPC5413
0.5763 Remote Similarity NPC25853
0.5763 Remote Similarity NPC79756
0.5745 Remote Similarity NPC8270
0.5745 Remote Similarity NPC48930
0.5738 Remote Similarity NPC6697
0.5738 Remote Similarity NPC285371
0.5738 Remote Similarity NPC7029
0.5738 Remote Similarity NPC475124
0.5714 Remote Similarity NPC203335
0.5714 Remote Similarity NPC188789
0.5714 Remote Similarity NPC471239
0.5714 Remote Similarity NPC106819
0.5714 Remote Similarity NPC46151
0.5714 Remote Similarity NPC475523
0.5692 Remote Similarity NPC291062
0.5692 Remote Similarity NPC107848
0.5692 Remote Similarity NPC94743
0.569 Remote Similarity NPC30215
0.569 Remote Similarity NPC94991
0.569 Remote Similarity NPC281195
0.569 Remote Similarity NPC60772
0.569 Remote Similarity NPC266295
0.569 Remote Similarity NPC34416
0.5686 Remote Similarity NPC22098
0.5686 Remote Similarity NPC195246
0.5686 Remote Similarity NPC276009
0.5667 Remote Similarity NPC64985
0.5667 Remote Similarity NPC97322

  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 NPC113082 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
0.6591 Remote Similarity NPD5783 Phase 3
0.625 Remote Similarity NPD287 Approved
0.6122 Remote Similarity NPD3174 Discontinued
0.6066 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5833 Remote Similarity NPD9091 Suspended
0.5833 Remote Similarity NPD9297 Discontinued
0.5833 Remote Similarity NPD2664 Clinical (unspecified phase)
0.58 Remote Similarity NPD4222 Approved
0.58 Remote Similarity NPD39 Approved
0.5789 Remote Similarity NPD8779 Phase 3
0.5769 Remote Similarity NPD3173 Approved
0.5714 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