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: NPC314007

*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
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency n.a. 840.7 nM PMID[455765]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency n.a. 18821.2 nM PMID[455765]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency n.a. 3755.3 nM PMID[455765]

☑ 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 NPC314007 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
1.0 High Similarity NPC477060
1.0 High Similarity NPC123746
1.0 High Similarity NPC314408
1.0 High Similarity NPC43850
0.9759 High Similarity NPC176381
0.9759 High Similarity NPC195969
0.9518 High Similarity NPC214376
0.9419 High Similarity NPC315334
0.9398 High Similarity NPC313552
0.9383 High Similarity NPC263058
0.9259 High Similarity NPC315969
0.9205 High Similarity NPC330590
0.8804 High Similarity NPC315036
0.878 High Similarity NPC318258
0.8602 High Similarity NPC56298
0.8602 High Similarity NPC471628
0.7778 Intermediate Similarity NPC221148
0.767 Intermediate Similarity NPC57436
0.767 Intermediate Similarity NPC121479
0.7609 Intermediate Similarity NPC470282
0.7586 Intermediate Similarity NPC316807
0.7531 Intermediate Similarity NPC291650
0.7531 Intermediate Similarity NPC322801
0.7531 Intermediate Similarity NPC129100
0.75 Intermediate Similarity NPC70574
0.75 Intermediate Similarity NPC306838
0.7453 Intermediate Similarity NPC241597
0.7386 Intermediate Similarity NPC98750
0.7333 Intermediate Similarity NPC271772
0.7333 Intermediate Similarity NPC36927
0.7113 Intermediate Similarity NPC328646
0.7111 Intermediate Similarity NPC83248
0.7111 Intermediate Similarity NPC100204
0.7065 Intermediate Similarity NPC165119
0.7033 Intermediate Similarity NPC471420
0.693 Remote Similarity NPC94319
0.6915 Remote Similarity NPC253975
0.6915 Remote Similarity NPC192025
0.6915 Remote Similarity NPC125253
0.6842 Remote Similarity NPC83839
0.6813 Remote Similarity NPC150557
0.6804 Remote Similarity NPC470284
0.6667 Remote Similarity NPC327753
0.6667 Remote Similarity NPC327486
0.6667 Remote Similarity NPC223174
0.6574 Remote Similarity NPC317534
0.6471 Remote Similarity NPC470283
0.6436 Remote Similarity NPC208537
0.6436 Remote Similarity NPC270005
0.6404 Remote Similarity NPC313813
0.6356 Remote Similarity NPC20035
0.6344 Remote Similarity NPC314772
0.6344 Remote Similarity NPC314968
0.6265 Remote Similarity NPC317023
0.6262 Remote Similarity NPC188453
0.6262 Remote Similarity NPC42320
0.6224 Remote Similarity NPC476523
0.6145 Remote Similarity NPC472025
0.6129 Remote Similarity NPC244539
0.6126 Remote Similarity NPC59589
0.6071 Remote Similarity NPC290179
0.6071 Remote Similarity NPC34877
0.6064 Remote Similarity NPC313762
0.6049 Remote Similarity NPC242073
0.6049 Remote Similarity NPC269166
0.6049 Remote Similarity NPC165198
0.6049 Remote Similarity NPC107914
0.6049 Remote Similarity NPC246558
0.6049 Remote Similarity NPC89145
0.6049 Remote Similarity NPC67660
0.6049 Remote Similarity NPC145112
0.6049 Remote Similarity NPC58629
0.6049 Remote Similarity NPC157514
0.6 Remote Similarity NPC314413
0.6 Remote Similarity NPC239705
0.6 Remote Similarity NPC314306
0.6 Remote Similarity NPC314398
0.5984 Remote Similarity NPC68327
0.5976 Remote Similarity NPC303727
0.5946 Remote Similarity NPC92874
0.5946 Remote Similarity NPC62845
0.5946 Remote Similarity NPC166242
0.5946 Remote Similarity NPC189854
0.5946 Remote Similarity NPC322449
0.593 Remote Similarity NPC477753
0.593 Remote Similarity NPC477755
0.593 Remote Similarity NPC477757
0.593 Remote Similarity NPC477762
0.593 Remote Similarity NPC477750
0.593 Remote Similarity NPC477763
0.5909 Remote Similarity NPC6848
0.5893 Remote Similarity NPC325900
0.5893 Remote Similarity NPC10897
0.587 Remote Similarity NPC476694
0.587 Remote Similarity NPC476695
0.587 Remote Similarity NPC476696
0.5862 Remote Similarity NPC17455
0.5843 Remote Similarity NPC315980
0.582 Remote Similarity NPC139857
0.581 Remote Similarity NPC61894
0.581 Remote Similarity NPC475603
0.5806 Remote Similarity NPC474468
0.5802 Remote Similarity NPC326533
0.5752 Remote Similarity NPC475918
0.5726 Remote Similarity NPC75839
0.5714 Remote Similarity NPC471418
0.5682 Remote Similarity NPC218150
0.5682 Remote Similarity NPC22774
0.5682 Remote Similarity NPC69669
0.5682 Remote Similarity NPC2432
0.5682 Remote Similarity NPC306462
0.5682 Remote Similarity NPC150680
0.5667 Remote Similarity NPC471760
0.5667 Remote Similarity NPC12040
0.5667 Remote Similarity NPC471761
0.5667 Remote Similarity NPC190418
0.5667 Remote Similarity NPC76881
0.5663 Remote Similarity NPC323361
0.5663 Remote Similarity NPC130683
0.5652 Remote Similarity NPC67099
0.5652 Remote Similarity NPC268922
0.5652 Remote Similarity NPC250619
0.5647 Remote Similarity NPC148424
0.5647 Remote Similarity NPC8979
0.5632 Remote Similarity NPC143326
0.561 Remote Similarity NPC233726
0.561 Remote Similarity NPC23134
0.561 Remote Similarity NPC124963
0.5604 Remote Similarity NPC477752
0.5604 Remote Similarity NPC477756
0.5604 Remote Similarity NPC477764
0.5604 Remote Similarity NPC477751

  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 NPC314007 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
1.0 High Similarity NPD3203 Approved
1.0 High Similarity NPD3209 Approved
1.0 High Similarity NPD3201 Approved
1.0 High Similarity NPD3208 Approved
1.0 High Similarity NPD3207 Approved
1.0 High Similarity NPD3202 Approved
0.9877 High Similarity NPD3200 Clinical (unspecified phase)
0.9759 High Similarity NPD5797 Approved
0.9759 High Similarity NPD5796 Clinical (unspecified phase)
0.9759 High Similarity NPD5798 Approved
0.9759 High Similarity NPD5794 Approved
0.9759 High Similarity NPD5795 Approved
0.9518 High Similarity NPD2698 Approved
0.9205 High Similarity NPD5381 Approved
0.9205 High Similarity NPD5377 Approved
0.9205 High Similarity NPD5378 Approved
0.8791 High Similarity NPD4282 Approved
0.8602 High Similarity NPD4836 Approved
0.8602 High Similarity NPD4837 Approved
0.8602 High Similarity NPD4838 Approved
0.8602 High Similarity NPD4835 Approved
0.8351 Intermediate Similarity NPD5376 Approved
0.7778 Intermediate Similarity NPD1449 Approved
0.7778 Intermediate Similarity NPD1450 Approved
0.767 Intermediate Similarity NPD4833 Approved
0.767 Intermediate Similarity NPD35 Approved
0.7531 Intermediate Similarity NPD9031 Approved
0.7531 Intermediate Similarity NPD9033 Approved
0.7531 Intermediate Similarity NPD9030 Approved
0.7531 Intermediate Similarity NPD9032 Approved
0.7453 Intermediate Similarity NPD3731 Phase 3
0.7429 Intermediate Similarity NPD2690 Discontinued
0.7353 Intermediate Similarity NPD2700 Approved
0.7347 Intermediate Similarity NPD6428 Approved
0.7315 Intermediate Similarity NPD4830 Approved
0.7315 Intermediate Similarity NPD4831 Approved
0.7315 Intermediate Similarity NPD4832 Approved
0.7209 Intermediate Similarity NPD67 Phase 2
0.7209 Intermediate Similarity NPD9034 Approved
0.708 Intermediate Similarity NPD6436 Phase 3
0.693 Remote Similarity NPD4828 Approved
0.693 Remote Similarity NPD4826 Approved
0.693 Remote Similarity NPD4827 Approved
0.6923 Remote Similarity NPD8045 Clinical (unspecified phase)
0.6757 Remote Similarity NPD3204 Clinical (unspecified phase)
0.6735 Remote Similarity NPD3716 Discontinued
0.6667 Remote Similarity NPD9445 Approved
0.6606 Remote Similarity NPD6941 Approved
0.6602 Remote Similarity NPD881 Approved
0.6355 Remote Similarity NPD7140 Approved
0.6355 Remote Similarity NPD7139 Approved
0.6355 Remote Similarity NPD7141 Clinical (unspecified phase)
0.6344 Remote Similarity NPD9435 Approved
0.6344 Remote Similarity NPD9434 Approved
0.625 Remote Similarity NPD8087 Discontinued
0.6214 Remote Similarity NPD1446 Phase 3
0.6214 Remote Similarity NPD1447 Phase 3
0.62 Remote Similarity NPD4759 Clinical (unspecified phase)
0.6118 Remote Similarity NPD6123 Approved
0.6075 Remote Similarity NPD2255 Approved
0.605 Remote Similarity NPD8345 Approved
0.605 Remote Similarity NPD8346 Approved
0.605 Remote Similarity NPD8347 Approved
0.6049 Remote Similarity NPD893 Approved
0.6049 Remote Similarity NPD892 Phase 3
0.6049 Remote Similarity NPD891 Phase 3
0.6049 Remote Similarity NPD890 Clinical (unspecified phase)
0.6049 Remote Similarity NPD888 Phase 3
0.6 Remote Similarity NPD6430 Approved
0.6 Remote Similarity NPD6429 Approved
0.5926 Remote Similarity NPD2269 Approved
0.5895 Remote Similarity NPD372 Clinical (unspecified phase)
0.5854 Remote Similarity NPD591 Approved
0.5854 Remote Similarity NPD577 Phase 3
0.5842 Remote Similarity NPD394 Phase 3
0.5841 Remote Similarity NPD8307 Discontinued
0.5802 Remote Similarity NPD905 Approved
0.5802 Remote Similarity NPD904 Phase 3
0.5789 Remote Similarity NPD8174 Phase 2
0.5745 Remote Similarity NPD389 Phase 3
0.5743 Remote Similarity NPD361 Discontinued
0.5702 Remote Similarity NPD8140 Approved
0.5682 Remote Similarity NPD9027 Phase 3
0.5682 Remote Similarity NPD9026 Phase 2
0.5682 Remote Similarity NPD9028 Phase 2
0.5682 Remote Similarity NPD9029 Phase 3
0.5663 Remote Similarity NPD894 Approved
0.5663 Remote Similarity NPD889 Approved
0.5663 Remote Similarity NPD887 Approved
0.5663 Remote Similarity NPD895 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