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: NPC8270

*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
NPT525 Individual Protein Hydroxycarboxylic acid receptor 2 Homo sapiens Activity = 19.0 % PMID[473152]
NPT32 Organism Mus musculus Mus musculus ED50 = 6.0 umol.kg-1 PMID[473151]
NPT32 Organism Mus musculus Mus musculus C = 2220.0 nM g-1 PMID[473151]
NPT35 Others n.a. LogP = 1.22 n.a. PMID[473151]

☑ 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 NPC8270 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
0.9737 High Similarity NPC221250
0.8649 High Similarity NPC297363
0.8649 High Similarity NPC60675
0.8462 Intermediate Similarity NPC63598
0.814 Intermediate Similarity NPC6963
0.814 Intermediate Similarity NPC304079
0.8043 Intermediate Similarity NPC221467
0.7949 Intermediate Similarity NPC308418
0.7895 Intermediate Similarity NPC98098
0.7895 Intermediate Similarity NPC224651
0.7872 Intermediate Similarity NPC43053
0.7778 Intermediate Similarity NPC87137
0.7778 Intermediate Similarity NPC308331
0.775 Intermediate Similarity NPC107877
0.7674 Intermediate Similarity NPC102879
0.74 Intermediate Similarity NPC474127
0.7381 Intermediate Similarity NPC298413
0.7273 Intermediate Similarity NPC41409
0.7115 Intermediate Similarity NPC324224
0.7115 Intermediate Similarity NPC472808
0.7083 Intermediate Similarity NPC137419
0.7083 Intermediate Similarity NPC122212
0.7027 Intermediate Similarity NPC20903
0.7 Intermediate Similarity NPC250734
0.6981 Remote Similarity NPC294938
0.6981 Remote Similarity NPC129150
0.6939 Remote Similarity NPC275316
0.6939 Remote Similarity NPC15789
0.6889 Remote Similarity NPC57923
0.6852 Remote Similarity NPC474084
0.6852 Remote Similarity NPC189700
0.6852 Remote Similarity NPC223679
0.6852 Remote Similarity NPC254095
0.6842 Remote Similarity NPC323552
0.6829 Remote Similarity NPC58957
0.6829 Remote Similarity NPC72258
0.6818 Remote Similarity NPC297608
0.6809 Remote Similarity NPC270706
0.6744 Remote Similarity NPC226511
0.6739 Remote Similarity NPC270796
0.6731 Remote Similarity NPC218486
0.6727 Remote Similarity NPC82465
0.6727 Remote Similarity NPC97570
0.6727 Remote Similarity NPC302564
0.6667 Remote Similarity NPC283502
0.6667 Remote Similarity NPC293437
0.6667 Remote Similarity NPC75204
0.6667 Remote Similarity NPC128280
0.6667 Remote Similarity NPC135863
0.6667 Remote Similarity NPC249850
0.6607 Remote Similarity NPC130953
0.66 Remote Similarity NPC236338
0.6585 Remote Similarity NPC217161
0.6545 Remote Similarity NPC34416
0.6545 Remote Similarity NPC471619
0.6545 Remote Similarity NPC21946
0.6531 Remote Similarity NPC128520
0.6512 Remote Similarity NPC279300
0.6512 Remote Similarity NPC8416
0.6491 Remote Similarity NPC26810
0.6481 Remote Similarity NPC51846
0.6481 Remote Similarity NPC230296
0.6458 Remote Similarity NPC117572
0.6444 Remote Similarity NPC250954
0.6444 Remote Similarity NPC281043
0.6444 Remote Similarity NPC123357
0.6429 Remote Similarity NPC86789
0.6429 Remote Similarity NPC269641
0.6415 Remote Similarity NPC322461
0.6415 Remote Similarity NPC159535
0.6415 Remote Similarity NPC151761
0.64 Remote Similarity NPC313553
0.64 Remote Similarity NPC234084
0.6379 Remote Similarity NPC77891
0.6379 Remote Similarity NPC473737
0.6346 Remote Similarity NPC191643
0.6341 Remote Similarity NPC304788
0.6341 Remote Similarity NPC266979
0.6327 Remote Similarity NPC477776
0.6327 Remote Similarity NPC42304
0.6316 Remote Similarity NPC305973
0.6316 Remote Similarity NPC98519
0.6296 Remote Similarity NPC317899
0.6271 Remote Similarity NPC470808
0.6226 Remote Similarity NPC477780
0.6226 Remote Similarity NPC477781
0.6222 Remote Similarity NPC15934
0.6222 Remote Similarity NPC33761
0.6222 Remote Similarity NPC147824
0.6222 Remote Similarity NPC217923
0.6207 Remote Similarity NPC263732
0.6207 Remote Similarity NPC329416
0.6207 Remote Similarity NPC317177
0.6207 Remote Similarity NPC326645
0.6207 Remote Similarity NPC317025
0.62 Remote Similarity NPC91495
0.619 Remote Similarity NPC12889
0.6182 Remote Similarity NPC86948
0.6182 Remote Similarity NPC150717
0.6182 Remote Similarity NPC245002
0.6182 Remote Similarity NPC325977
0.617 Remote Similarity NPC187922
0.6167 Remote Similarity NPC96414
0.6167 Remote Similarity NPC19769
0.6167 Remote Similarity NPC273600
0.6154 Remote Similarity NPC15129
0.6136 Remote Similarity NPC254764
0.6122 Remote Similarity NPC474362
0.6122 Remote Similarity NPC474202
0.6122 Remote Similarity NPC26600
0.6122 Remote Similarity NPC47946
0.6111 Remote Similarity NPC478120
0.6111 Remote Similarity NPC135537
0.6102 Remote Similarity NPC2328
0.6102 Remote Similarity NPC68110
0.6087 Remote Similarity NPC111474
0.6087 Remote Similarity NPC323278
0.6078 Remote Similarity NPC5413
0.6078 Remote Similarity NPC149821
0.6078 Remote Similarity NPC477778
0.6078 Remote Similarity NPC126184
0.6071 Remote Similarity NPC245650
0.6071 Remote Similarity NPC212730
0.6071 Remote Similarity NPC472445
0.6071 Remote Similarity NPC71755
0.6071 Remote Similarity NPC44542
0.6071 Remote Similarity NPC265551
0.6066 Remote Similarity NPC146811
0.6066 Remote Similarity NPC255781
0.6066 Remote Similarity NPC201356
0.6047 Remote Similarity NPC122676
0.6 Remote Similarity NPC197467
0.6 Remote Similarity NPC474513
0.6 Remote Similarity NPC152668
0.6 Remote Similarity NPC470963
0.6 Remote Similarity NPC478117
0.6 Remote Similarity NPC146551
0.6 Remote Similarity NPC471239
0.6 Remote Similarity NPC173157
0.5968 Remote Similarity NPC122627
0.5968 Remote Similarity NPC254886
0.5962 Remote Similarity NPC59051
0.5957 Remote Similarity NPC33489
0.5952 Remote Similarity NPC197356
0.5952 Remote Similarity NPC63121
0.5909 Remote Similarity NPC65353
0.5902 Remote Similarity NPC471566
0.5902 Remote Similarity NPC471565
0.5893 Remote Similarity NPC470964
0.5893 Remote Similarity NPC311648
0.5893 Remote Similarity NPC221763
0.5882 Remote Similarity NPC207292
0.5882 Remote Similarity NPC90490
0.5873 Remote Similarity NPC63873
0.587 Remote Similarity NPC200147
0.587 Remote Similarity NPC29091
0.587 Remote Similarity NPC255042
0.587 Remote Similarity NPC103213
0.587 Remote Similarity NPC182840
0.5862 Remote Similarity NPC318306
0.5862 Remote Similarity NPC322186
0.5862 Remote Similarity NPC329550
0.5862 Remote Similarity NPC274927
0.5862 Remote Similarity NPC322002
0.5862 Remote Similarity NPC106851
0.5862 Remote Similarity NPC159650
0.5862 Remote Similarity NPC22897
0.5849 Remote Similarity NPC28205
0.5849 Remote Similarity NPC284212
0.5849 Remote Similarity NPC178586
0.5849 Remote Similarity NPC48162
0.5849 Remote Similarity NPC477777
0.5833 Remote Similarity NPC304151
0.5833 Remote Similarity NPC475073
0.5833 Remote Similarity NPC67920
0.5833 Remote Similarity NPC287397
0.5833 Remote Similarity NPC298710
0.5833 Remote Similarity NPC206906
0.5833 Remote Similarity NPC169098
0.5833 Remote Similarity NPC208936
0.5818 Remote Similarity NPC189677
0.5818 Remote Similarity NPC154626
0.5814 Remote Similarity NPC63354
0.5806 Remote Similarity NPC81907
0.5806 Remote Similarity NPC166791
0.5806 Remote Similarity NPC475555
0.5806 Remote Similarity NPC475675
0.5806 Remote Similarity NPC276299
0.5806 Remote Similarity NPC322035
0.5806 Remote Similarity NPC308294
0.5806 Remote Similarity NPC100719
0.5806 Remote Similarity NPC142423
0.58 Remote Similarity NPC158853
0.5789 Remote Similarity NPC594
0.5789 Remote Similarity NPC268185
0.5789 Remote Similarity NPC48968
0.5781 Remote Similarity NPC151481
0.5781 Remote Similarity NPC475982
0.5781 Remote Similarity NPC143396
0.5778 Remote Similarity NPC24833

  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 NPC8270 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
0.7895 Intermediate Similarity NPD8573 Approved
0.7826 Intermediate Similarity NPD4220 Pre-registration
0.7111 Intermediate Similarity NPD9411 Phase 1
0.7027 Intermediate Similarity NPD8187 Phase 3
0.6905 Remote Similarity NPD9115 Approved
0.6739 Remote Similarity NPD5326 Phase 3
0.6458 Remote Similarity NPD39 Approved
0.6458 Remote Similarity NPD4222 Approved
0.6207 Remote Similarity NPD4194 Approved
0.6207 Remote Similarity NPD4193 Approved
0.6207 Remote Similarity NPD4192 Approved
0.6207 Remote Similarity NPD4191 Approved
0.6078 Remote Similarity NPD3173 Approved
0.5918 Remote Similarity NPD6096 Approved
0.5918 Remote Similarity NPD6097 Approved
0.5854 Remote Similarity NPD9114 Clinical (unspecified phase)
0.58 Remote Similarity NPD9090 Phase 3
0.58 Remote Similarity NPD3174 Discontinued
0.5763 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5636 Remote Similarity NPD3172 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