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: NPC199270

*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
NPT27 Others Unspecified log Ks = 1.22 n.a. PMID[512726]
NPT35 Others n.a. LogP = -2.21 n.a. PMID[512727]
NPT35 Others n.a. LogP = -1.26 n.a. PMID[512727]
NPT2 Others Unspecified Potency n.a. 40619.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 40273.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 72232.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17989.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 51.1 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 NPC199270 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
0.875 High Similarity NPC213764
0.8696 High Similarity NPC52403
0.8261 Intermediate Similarity NPC219266
0.8 Intermediate Similarity NPC275462
0.7826 Intermediate Similarity NPC294703
0.7692 Intermediate Similarity NPC252154
0.7692 Intermediate Similarity NPC560
0.76 Intermediate Similarity NPC245688
0.7586 Intermediate Similarity NPC127074
0.7586 Intermediate Similarity NPC182541
0.7586 Intermediate Similarity NPC187058
0.7586 Intermediate Similarity NPC149070
0.7586 Intermediate Similarity NPC197207
0.7407 Intermediate Similarity NPC39869
0.7407 Intermediate Similarity NPC276332
0.7391 Intermediate Similarity NPC236761
0.7308 Intermediate Similarity NPC88887
0.7308 Intermediate Similarity NPC232554
0.72 Intermediate Similarity NPC39977
0.7143 Intermediate Similarity NPC325345
0.7143 Intermediate Similarity NPC279895
0.7143 Intermediate Similarity NPC159845
0.7097 Intermediate Similarity NPC227267
0.6957 Remote Similarity NPC311000
0.6923 Remote Similarity NPC87529
0.6923 Remote Similarity NPC23071
0.6923 Remote Similarity NPC256186
0.6923 Remote Similarity NPC94144
0.6897 Remote Similarity NPC110884
0.6875 Remote Similarity NPC86412
0.6875 Remote Similarity NPC293908
0.6875 Remote Similarity NPC325034
0.6875 Remote Similarity NPC192065
0.6875 Remote Similarity NPC66052
0.68 Remote Similarity NPC299484
0.68 Remote Similarity NPC88839
0.68 Remote Similarity NPC110344
0.6786 Remote Similarity NPC320326
0.6774 Remote Similarity NPC152759
0.6774 Remote Similarity NPC12231
0.6667 Remote Similarity NPC236797
0.6667 Remote Similarity NPC147096
0.6667 Remote Similarity NPC163556
0.6667 Remote Similarity NPC185041
0.6667 Remote Similarity NPC225783
0.6667 Remote Similarity NPC140389
0.6667 Remote Similarity NPC112242
0.6667 Remote Similarity NPC24506
0.6552 Remote Similarity NPC33415
0.6552 Remote Similarity NPC301586
0.6452 Remote Similarity NPC122962
0.6452 Remote Similarity NPC267243
0.6452 Remote Similarity NPC126915
0.6429 Remote Similarity NPC128335
0.6364 Remote Similarity NPC317203
0.6296 Remote Similarity NPC114270
0.6296 Remote Similarity NPC157340
0.625 Remote Similarity NPC205141
0.625 Remote Similarity NPC319034
0.625 Remote Similarity NPC1748
0.625 Remote Similarity NPC181516
0.625 Remote Similarity NPC72324
0.625 Remote Similarity NPC139131
0.625 Remote Similarity NPC185538
0.625 Remote Similarity NPC272998
0.625 Remote Similarity NPC193062
0.625 Remote Similarity NPC291158
0.625 Remote Similarity NPC66124
0.6207 Remote Similarity NPC324353
0.6176 Remote Similarity NPC474914
0.6176 Remote Similarity NPC474392
0.6129 Remote Similarity NPC198126
0.6071 Remote Similarity NPC304786
0.6071 Remote Similarity NPC190797
0.6061 Remote Similarity NPC283682
0.6 Remote Similarity NPC163707
0.6 Remote Similarity NPC238135
0.6 Remote Similarity NPC74352
0.6 Remote Similarity NPC52362
0.5946 Remote Similarity NPC266553
0.5946 Remote Similarity NPC99573
0.5946 Remote Similarity NPC111882
0.5946 Remote Similarity NPC227707
0.5946 Remote Similarity NPC102981
0.5946 Remote Similarity NPC88278
0.5882 Remote Similarity NPC97967
0.5862 Remote Similarity NPC474048
0.5833 Remote Similarity NPC149567
0.5806 Remote Similarity NPC270334
0.5806 Remote Similarity NPC327718
0.5806 Remote Similarity NPC174368
0.5758 Remote Similarity NPC125575
0.5714 Remote Similarity NPC318912
0.5714 Remote Similarity NPC237965
0.5714 Remote Similarity NPC61665
0.5676 Remote Similarity NPC471282
0.5667 Remote Similarity NPC248233
0.5667 Remote Similarity NPC272307
0.5652 Remote Similarity NPC2724
0.5641 Remote Similarity NPC298699
0.5641 Remote Similarity NPC320189
0.5641 Remote Similarity NPC228782
0.5641 Remote Similarity NPC134252
0.5641 Remote Similarity NPC213159
0.5641 Remote Similarity NPC86191
0.5641 Remote Similarity NPC313565
0.5641 Remote Similarity NPC259982
0.5641 Remote Similarity NPC317182
0.5641 Remote Similarity NPC291502
0.5625 Remote Similarity NPC28077
0.56 Remote Similarity NPC34153

  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 NPC199270 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
0.7586 Intermediate Similarity NPD8814 Phase 3
0.7143 Intermediate Similarity NPD8988 Clinical (unspecified phase)
0.6957 Remote Similarity NPD8223 Approved
0.6875 Remote Similarity NPD9051 Approved
0.6875 Remote Similarity NPD9052 Approved
0.6875 Remote Similarity NPD9053 Approved
0.6552 Remote Similarity NPD8549 Clinical (unspecified phase)
0.6296 Remote Similarity NPD8226 Approved
0.6296 Remote Similarity NPD8225 Phase 3
0.625 Remote Similarity NPD5383 Approved
0.625 Remote Similarity NPD2272 Approved
0.6129 Remote Similarity NPD8618 Approved
0.6071 Remote Similarity NPD8797 Approved
0.6 Remote Similarity NPD8224 Approved
0.5946 Remote Similarity NPD8996 Phase 3
0.5946 Remote Similarity NPD8995 Clinical (unspecified phase)
0.5833 Remote Similarity NPD8977 Phase 3
0.5833 Remote Similarity NPD7374 Approved
0.5833 Remote Similarity NPD8976 Approved
0.5806 Remote Similarity NPD8617 Approved
0.5806 Remote Similarity NPD8619 Approved
0.5641 Remote Similarity NPD8788 Approved
0.5641 Remote Similarity NPD8957 Approved
0.5641 Remote Similarity NPD8958 Phase 2

  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