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: NPC316244

*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
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 3.13 ug.mL-1 PMID[520131]

☑ 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 NPC316244 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
0.7297 Intermediate Similarity NPC325750
0.702 Intermediate Similarity NPC470650
0.702 Intermediate Similarity NPC470653
0.702 Intermediate Similarity NPC470654
0.6867 Remote Similarity NPC470652
0.6821 Remote Similarity NPC160688
0.6797 Remote Similarity NPC284651
0.6784 Remote Similarity NPC327517
0.6784 Remote Similarity NPC322372
0.6784 Remote Similarity NPC319334
0.6689 Remote Similarity NPC477237
0.6686 Remote Similarity NPC317377
0.6686 Remote Similarity NPC321485
0.6667 Remote Similarity NPC329216
0.6601 Remote Similarity NPC477238
0.66 Remote Similarity NPC296043
0.6581 Remote Similarity NPC477518
0.6561 Remote Similarity NPC470651
0.6561 Remote Similarity NPC470655
0.6558 Remote Similarity NPC273185
0.6519 Remote Similarity NPC313962
0.65 Remote Similarity NPC314361
0.646 Remote Similarity NPC318142
0.6407 Remote Similarity NPC142761
0.6382 Remote Similarity NPC313813
0.6379 Remote Similarity NPC477398
0.6339 Remote Similarity NPC477462
0.6329 Remote Similarity NPC315058
0.6306 Remote Similarity NPC50520
0.6282 Remote Similarity NPC315188
0.625 Remote Similarity NPC247776
0.625 Remote Similarity NPC304299
0.625 Remote Similarity NPC475266
0.625 Remote Similarity NPC309450
0.625 Remote Similarity NPC475278
0.6207 Remote Similarity NPC315809
0.6207 Remote Similarity NPC314050
0.6164 Remote Similarity NPC313333
0.6164 Remote Similarity NPC313342
0.6164 Remote Similarity NPC314451
0.6164 Remote Similarity NPC314512
0.6154 Remote Similarity NPC71866
0.614 Remote Similarity NPC477519
0.6133 Remote Similarity NPC155087
0.6133 Remote Similarity NPC149843
0.6125 Remote Similarity NPC471263
0.6125 Remote Similarity NPC309525
0.6122 Remote Similarity NPC227622
0.6107 Remote Similarity NPC241394
0.6087 Remote Similarity NPC314282
0.6074 Remote Similarity NPC313657
0.6051 Remote Similarity NPC313802
0.6051 Remote Similarity NPC67917
0.6051 Remote Similarity NPC314268
0.6051 Remote Similarity NPC477515
0.604 Remote Similarity NPC128303
0.6039 Remote Similarity NPC63191
0.6039 Remote Similarity NPC471202
0.6038 Remote Similarity NPC471262
0.6037 Remote Similarity NPC120335
0.6026 Remote Similarity NPC6531
0.6024 Remote Similarity NPC471256
0.6024 Remote Similarity NPC99864
0.6 Remote Similarity NPC471255
0.5972 Remote Similarity NPC470283
0.5964 Remote Similarity NPC120420
0.5962 Remote Similarity NPC470621
0.5962 Remote Similarity NPC30196
0.5962 Remote Similarity NPC222481
0.5939 Remote Similarity NPC316401
0.593 Remote Similarity NPC956
0.5926 Remote Similarity NPC474371
0.5915 Remote Similarity NPC315387
0.5915 Remote Similarity NPC316205
0.5909 Remote Similarity NPC476875
0.5901 Remote Similarity NPC314629
0.5897 Remote Similarity NPC259586
0.5894 Remote Similarity NPC471844
0.5894 Remote Similarity NPC475918
0.5871 Remote Similarity NPC1111
0.5871 Remote Similarity NPC261750
0.5855 Remote Similarity NPC137453
0.5848 Remote Similarity NPC210729
0.5848 Remote Similarity NPC315210
0.5848 Remote Similarity NPC172365
0.5848 Remote Similarity NPC315848
0.5848 Remote Similarity NPC82931
0.5844 Remote Similarity NPC251122
0.5843 Remote Similarity NPC261730
0.5842 Remote Similarity NPC477551
0.5839 Remote Similarity NPC94319
0.5833 Remote Similarity NPC208537
0.5833 Remote Similarity NPC270005
0.5823 Remote Similarity NPC209734
0.5817 Remote Similarity NPC171734
0.5802 Remote Similarity NPC318445
0.5802 Remote Similarity NPC315783
0.5802 Remote Similarity NPC316133
0.5793 Remote Similarity NPC469998
0.5771 Remote Similarity NPC316249
0.5769 Remote Similarity NPC197743
0.5769 Remote Similarity NPC60432
0.5769 Remote Similarity NPC297145
0.575 Remote Similarity NPC469899
0.5747 Remote Similarity NPC475892
0.5743 Remote Similarity NPC477550
0.5743 Remote Similarity NPC477552
0.5731 Remote Similarity NPC243680
0.5731 Remote Similarity NPC200788
0.5722 Remote Similarity NPC187497
0.5722 Remote Similarity NPC174336
0.5722 Remote Similarity NPC473341
0.5722 Remote Similarity NPC113620
0.5722 Remote Similarity NPC475599
0.5722 Remote Similarity NPC100612
0.5706 Remote Similarity NPC472430
0.5706 Remote Similarity NPC477400
0.5706 Remote Similarity NPC145899
0.5705 Remote Similarity NPC220234
0.5698 Remote Similarity NPC88943
0.5691 Remote Similarity NPC470902
0.5691 Remote Similarity NPC475342
0.569 Remote Similarity NPC475394
0.569 Remote Similarity NPC475584
0.569 Remote Similarity NPC475152
0.5686 Remote Similarity NPC329277
0.568 Remote Similarity NPC76999
0.5676 Remote Similarity NPC160066
0.5676 Remote Similarity NPC47076
0.5676 Remote Similarity NPC134504
0.5669 Remote Similarity NPC276995
0.5669 Remote Similarity NPC76660
0.5667 Remote Similarity NPC265699
0.5667 Remote Similarity NPC162104
0.5667 Remote Similarity NPC475527
0.5663 Remote Similarity NPC477793
0.5663 Remote Similarity NPC329919
0.5658 Remote Similarity NPC476877
0.5652 Remote Similarity NPC62104
0.5652 Remote Similarity NPC1390
0.5647 Remote Similarity NPC75318
0.5647 Remote Similarity NPC472428
0.5642 Remote Similarity NPC2501
0.564 Remote Similarity NPC326333
0.5635 Remote Similarity NPC122590
0.5632 Remote Similarity NPC477401
0.5632 Remote Similarity NPC477399
0.5629 Remote Similarity NPC188453
0.5629 Remote Similarity NPC42320
0.5625 Remote Similarity NPC470284
0.5621 Remote Similarity NPC323720
0.5617 Remote Similarity NPC314482
0.5613 Remote Similarity NPC67009
0.5611 Remote Similarity NPC475168
0.5611 Remote Similarity NPC7817
0.5602 Remote Similarity NPC473249

  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 NPC316244 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
0.6755 Remote Similarity NPD8345 Approved
0.6755 Remote Similarity NPD8347 Approved
0.6755 Remote Similarity NPD8346 Approved
0.6712 Remote Similarity NPD8087 Discontinued
0.6552 Remote Similarity NPD1385 Discontinued
0.6507 Remote Similarity NPD8140 Approved
0.6507 Remote Similarity NPD8307 Discontinued
0.6309 Remote Similarity NPD6941 Approved
0.6216 Remote Similarity NPD8393 Approved
0.62 Remote Similarity NPD8305 Approved
0.62 Remote Similarity NPD8306 Approved
0.619 Remote Similarity NPD8276 Approved
0.619 Remote Similarity NPD8275 Approved
0.6164 Remote Similarity NPD8340 Approved
0.6164 Remote Similarity NPD8341 Approved
0.6164 Remote Similarity NPD8299 Approved
0.6164 Remote Similarity NPD8342 Approved
0.6159 Remote Similarity NPD1805 Phase 2
0.6159 Remote Similarity NPD1804 Phase 2
0.6122 Remote Similarity NPD8085 Approved
0.6122 Remote Similarity NPD8086 Approved
0.6122 Remote Similarity NPD8083 Approved
0.6122 Remote Similarity NPD8082 Approved
0.6122 Remote Similarity NPD8138 Approved
0.6122 Remote Similarity NPD8084 Approved
0.6122 Remote Similarity NPD8139 Approved
0.6087 Remote Similarity NPD8448 Approved
0.6084 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6081 Remote Similarity NPD8045 Clinical (unspecified phase)
0.6074 Remote Similarity NPD8391 Approved
0.6074 Remote Similarity NPD8390 Approved
0.6074 Remote Similarity NPD8392 Approved
0.604 Remote Similarity NPD8081 Approved
0.6025 Remote Similarity NPD8451 Approved
0.6024 Remote Similarity NPD8415 Approved
0.6 Remote Similarity NPD1428 Phase 2
0.5975 Remote Similarity NPD8444 Approved
0.5944 Remote Similarity NPD1686 Approved
0.5941 Remote Similarity NPD7761 Suspended
0.5933 Remote Similarity NPD2700 Approved
0.593 Remote Similarity NPD5193 Discontinued
0.5924 Remote Similarity NPD6935 Phase 3
0.5924 Remote Similarity NPD6936 Clinical (unspecified phase)
0.5924 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5897 Remote Similarity NPD3204 Clinical (unspecified phase)
0.589 Remote Similarity NPD6428 Approved
0.5886 Remote Similarity NPD7756 Clinical (unspecified phase)
0.5875 Remote Similarity NPD8269 Approved
0.5875 Remote Similarity NPD8266 Approved
0.5875 Remote Similarity NPD8268 Approved
0.5875 Remote Similarity NPD8267 Approved
0.5867 Remote Similarity NPD3161 Clinical (unspecified phase)
0.585 Remote Similarity NPD8038 Phase 2
0.5839 Remote Similarity NPD7651 Approved
0.5839 Remote Similarity NPD4828 Approved
0.5839 Remote Similarity NPD4826 Approved
0.5839 Remote Similarity NPD4827 Approved
0.5828 Remote Similarity NPD8273 Phase 1
0.5817 Remote Similarity NPD6693 Phase 3
0.5802 Remote Similarity NPD7829 Approved
0.5802 Remote Similarity NPD7642 Approved
0.5802 Remote Similarity NPD7830 Approved
0.5776 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5746 Remote Similarity NPD8414 Discontinued
0.5732 Remote Similarity NPD4816 Clinical (unspecified phase)
0.5723 Remote Similarity NPD6077 Discontinued
0.5695 Remote Similarity NPD7141 Clinical (unspecified phase)
0.5695 Remote Similarity NPD7139 Approved
0.5695 Remote Similarity NPD7140 Approved
0.5687 Remote Similarity NPD7641 Discontinued
0.5686 Remote Similarity NPD3129 Phase 3
0.5658 Remote Similarity NPD4743 Phase 2
0.5658 Remote Similarity NPD6122 Discontinued
0.5646 Remote Similarity NPD8394 Approved
0.5644 Remote Similarity NPD8080 Discontinued
0.5638 Remote Similarity NPD3714 Approved
0.5638 Remote Similarity NPD3715 Approved
0.5638 Remote Similarity NPD3713 Approved
0.5632 Remote Similarity NPD8384 Approved
0.5621 Remote Similarity NPD3128 Phase 3
0.5608 Remote Similarity NPD7841 Clinical (unspecified phase)
0.5602 Remote Similarity NPD7747 Phase 1
0.5602 Remote Similarity NPD7746 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