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: NPC315969

*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
NPT4383 Uncleic Acid Ribosomal RNA A-site Kd < 100000.0 nM PMID[478603]
NPT19 Organism Escherichia coli Escherichia coli MIC > 128.0 ug.mL-1 PMID[478605]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 128.0 ug.mL-1 PMID[478605]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. MIC > 128.0 ug.mL-1 PMID[478605]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 128.0 ug.mL-1 PMID[478605]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 32.0 ug.mL-1 PMID[478605]
NPT2 Others Unspecified IC50 = 3900.0 nM PMID[478606]

☑ 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 NPC315969 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
0.9868 High Similarity NPC263058
0.9375 High Similarity NPC313552
0.9259 High Similarity NPC314007
0.9259 High Similarity NPC314408
0.9259 High Similarity NPC43850
0.9259 High Similarity NPC214376
0.9259 High Similarity NPC123746
0.9259 High Similarity NPC477060
0.9036 High Similarity NPC195969
0.9036 High Similarity NPC176381
0.8721 High Similarity NPC315334
0.8523 High Similarity NPC330590
0.8272 Intermediate Similarity NPC318258
0.8152 Intermediate Similarity NPC315036
0.8152 Intermediate Similarity NPC471628
0.8152 Intermediate Similarity NPC56298
0.8133 Intermediate Similarity NPC291650
0.8133 Intermediate Similarity NPC322801
0.8133 Intermediate Similarity NPC129100
0.7895 Intermediate Similarity NPC221148
0.7619 Intermediate Similarity NPC70574
0.75 Intermediate Similarity NPC316807
0.75 Intermediate Similarity NPC98750
0.7442 Intermediate Similarity NPC36927
0.7442 Intermediate Similarity NPC271772
0.7426 Intermediate Similarity NPC57436
0.7426 Intermediate Similarity NPC121479
0.7412 Intermediate Similarity NPC83248
0.7412 Intermediate Similarity NPC100204
0.7391 Intermediate Similarity NPC328646
0.7356 Intermediate Similarity NPC165119
0.7333 Intermediate Similarity NPC470282
0.7222 Intermediate Similarity NPC306838
0.7212 Intermediate Similarity NPC241597
0.716 Intermediate Similarity NPC327753
0.716 Intermediate Similarity NPC327486
0.716 Intermediate Similarity NPC223174
0.6897 Remote Similarity NPC150557
0.6813 Remote Similarity NPC125253
0.6813 Remote Similarity NPC253975
0.6813 Remote Similarity NPC192025
0.6782 Remote Similarity NPC314772
0.6782 Remote Similarity NPC314968
0.6742 Remote Similarity NPC471420
0.6739 Remote Similarity NPC83839
0.6696 Remote Similarity NPC94319
0.6552 Remote Similarity NPC244539
0.6526 Remote Similarity NPC470284
0.6477 Remote Similarity NPC313762
0.6327 Remote Similarity NPC208537
0.6327 Remote Similarity NPC270005
0.6321 Remote Similarity NPC317534
0.6265 Remote Similarity NPC315980
0.62 Remote Similarity NPC470283
0.6121 Remote Similarity NPC20035
0.6118 Remote Similarity NPC471418
0.6105 Remote Similarity NPC476523
0.6104 Remote Similarity NPC157514
0.6104 Remote Similarity NPC246558
0.6104 Remote Similarity NPC58629
0.6104 Remote Similarity NPC145112
0.6104 Remote Similarity NPC89145
0.6104 Remote Similarity NPC242073
0.6104 Remote Similarity NPC67660
0.6104 Remote Similarity NPC165198
0.6104 Remote Similarity NPC107914
0.6104 Remote Similarity NPC269166
0.6098 Remote Similarity NPC69669
0.6098 Remote Similarity NPC306462
0.6098 Remote Similarity NPC22774
0.6098 Remote Similarity NPC2432
0.6098 Remote Similarity NPC218150
0.6098 Remote Similarity NPC150680
0.6053 Remote Similarity NPC124963
0.6053 Remote Similarity NPC233726
0.6053 Remote Similarity NPC23134
0.6053 Remote Similarity NPC326533
0.6049 Remote Similarity NPC143326
0.6047 Remote Similarity NPC268922
0.6026 Remote Similarity NPC303727
0.5952 Remote Similarity NPC198341
0.5952 Remote Similarity NPC471892
0.5952 Remote Similarity NPC142290
0.5952 Remote Similarity NPC223386
0.5952 Remote Similarity NPC75435
0.5952 Remote Similarity NPC471780
0.5909 Remote Similarity NPC476694
0.5909 Remote Similarity NPC285014
0.5909 Remote Similarity NPC476696
0.5909 Remote Similarity NPC137554
0.5909 Remote Similarity NPC28959
0.5909 Remote Similarity NPC299603
0.5909 Remote Similarity NPC255535
0.5909 Remote Similarity NPC476695
0.5904 Remote Similarity NPC17455
0.5897 Remote Similarity NPC323361
0.5897 Remote Similarity NPC130683
0.5882 Remote Similarity NPC286851
0.5882 Remote Similarity NPC303798
0.5882 Remote Similarity NPC68327
0.5877 Remote Similarity NPC313813
0.5849 Remote Similarity NPC42320
0.5849 Remote Similarity NPC188453
0.5847 Remote Similarity NPC139857
0.5802 Remote Similarity NPC472025
0.5795 Remote Similarity NPC475694
0.5795 Remote Similarity NPC473710
0.5789 Remote Similarity NPC282143
0.5789 Remote Similarity NPC299781
0.5789 Remote Similarity NPC157193
0.5789 Remote Similarity NPC42503
0.575 Remote Similarity NPC75839
0.5741 Remote Similarity NPC314398
0.5741 Remote Similarity NPC239705
0.5741 Remote Similarity NPC314413
0.5732 Remote Similarity NPC76726
0.5732 Remote Similarity NPC290106
0.5732 Remote Similarity NPC143809
0.5732 Remote Similarity NPC34877
0.5732 Remote Similarity NPC290179
0.5732 Remote Similarity NPC193593
0.5732 Remote Similarity NPC317023
0.5727 Remote Similarity NPC59589
0.5714 Remote Similarity NPC323574
0.57 Remote Similarity NPC292345
0.5698 Remote Similarity NPC101746
0.5698 Remote Similarity NPC116377
0.5698 Remote Similarity NPC77191
0.5698 Remote Similarity NPC69798
0.5698 Remote Similarity NPC473952
0.5688 Remote Similarity NPC166242
0.5688 Remote Similarity NPC62845
0.5688 Remote Similarity NPC189854
0.5688 Remote Similarity NPC92874
0.5688 Remote Similarity NPC322449
0.5686 Remote Similarity NPC475603
0.5686 Remote Similarity NPC61894
0.5679 Remote Similarity NPC148424
0.5679 Remote Similarity NPC8979
0.5667 Remote Similarity NPC474468
0.5658 Remote Similarity NPC14144
0.5647 Remote Similarity NPC163134
0.5647 Remote Similarity NPC471419
0.5636 Remote Similarity NPC325900
0.5636 Remote Similarity NPC475918
0.5636 Remote Similarity NPC10897
0.5614 Remote Similarity NPC314306
0.561 Remote Similarity NPC219040
0.56 Remote Similarity NPC69445
0.56 Remote Similarity NPC285364
0.56 Remote Similarity NPC289758
0.56 Remote Similarity NPC73906
0.56 Remote Similarity NPC21209
0.56 Remote Similarity NPC255377
0.56 Remote Similarity NPC199857
0.56 Remote Similarity NPC176017
0.56 Remote Similarity NPC165846
0.56 Remote Similarity NPC92246

  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 NPC315969 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
0.9375 High Similarity NPD3200 Clinical (unspecified phase)
0.9259 High Similarity NPD3208 Approved
0.9259 High Similarity NPD3207 Approved
0.9259 High Similarity NPD3203 Approved
0.9259 High Similarity NPD3209 Approved
0.9259 High Similarity NPD3202 Approved
0.9259 High Similarity NPD2698 Approved
0.9259 High Similarity NPD3201 Approved
0.9036 High Similarity NPD5797 Approved
0.9036 High Similarity NPD5798 Approved
0.9036 High Similarity NPD5794 Approved
0.9036 High Similarity NPD5796 Clinical (unspecified phase)
0.9036 High Similarity NPD5795 Approved
0.8523 High Similarity NPD5377 Approved
0.8523 High Similarity NPD5378 Approved
0.8523 High Similarity NPD5381 Approved
0.8333 Intermediate Similarity NPD4282 Approved
0.8152 Intermediate Similarity NPD4835 Approved
0.8152 Intermediate Similarity NPD4836 Approved
0.8152 Intermediate Similarity NPD4837 Approved
0.8152 Intermediate Similarity NPD4838 Approved
0.8133 Intermediate Similarity NPD9033 Approved
0.8133 Intermediate Similarity NPD9032 Approved
0.8133 Intermediate Similarity NPD9031 Approved
0.8133 Intermediate Similarity NPD9030 Approved
0.7895 Intermediate Similarity NPD1450 Approved
0.7895 Intermediate Similarity NPD1449 Approved
0.7732 Intermediate Similarity NPD5376 Approved
0.7531 Intermediate Similarity NPD67 Phase 2
0.7531 Intermediate Similarity NPD9034 Approved
0.7426 Intermediate Similarity NPD4833 Approved
0.7426 Intermediate Similarity NPD35 Approved
0.7353 Intermediate Similarity NPD2690 Discontinued
0.7273 Intermediate Similarity NPD2700 Approved
0.7212 Intermediate Similarity NPD3731 Phase 3
0.716 Intermediate Similarity NPD9445 Approved
0.7075 Intermediate Similarity NPD4832 Approved
0.7075 Intermediate Similarity NPD4831 Approved
0.7075 Intermediate Similarity NPD4830 Approved
0.6907 Remote Similarity NPD6428 Approved
0.6782 Remote Similarity NPD9435 Approved
0.6782 Remote Similarity NPD9434 Approved
0.6696 Remote Similarity NPD4827 Approved
0.6696 Remote Similarity NPD4826 Approved
0.6696 Remote Similarity NPD6436 Phase 3
0.6696 Remote Similarity NPD4828 Approved
0.6667 Remote Similarity NPD3204 Clinical (unspecified phase)
0.6667 Remote Similarity NPD881 Approved
0.6505 Remote Similarity NPD8045 Clinical (unspecified phase)
0.6458 Remote Similarity NPD3716 Discontinued
0.6292 Remote Similarity NPD372 Clinical (unspecified phase)
0.6263 Remote Similarity NPD1446 Phase 3
0.6263 Remote Similarity NPD1447 Phase 3
0.625 Remote Similarity NPD4759 Clinical (unspecified phase)
0.6211 Remote Similarity NPD394 Phase 3
0.6204 Remote Similarity NPD6941 Approved
0.6136 Remote Similarity NPD389 Phase 3
0.6105 Remote Similarity NPD361 Discontinued
0.6104 Remote Similarity NPD892 Phase 3
0.6104 Remote Similarity NPD890 Clinical (unspecified phase)
0.6104 Remote Similarity NPD888 Phase 3
0.6104 Remote Similarity NPD891 Phase 3
0.6104 Remote Similarity NPD893 Approved
0.6098 Remote Similarity NPD9029 Phase 3
0.6098 Remote Similarity NPD9026 Phase 2
0.6098 Remote Similarity NPD9027 Phase 3
0.6098 Remote Similarity NPD9028 Phase 2
0.6053 Remote Similarity NPD905 Approved
0.6053 Remote Similarity NPD904 Phase 3
0.6 Remote Similarity NPD8087 Discontinued
0.5962 Remote Similarity NPD2255 Approved
0.5952 Remote Similarity NPD1457 Discontinued
0.5943 Remote Similarity NPD7140 Approved
0.5943 Remote Similarity NPD7139 Approved
0.5943 Remote Similarity NPD7141 Clinical (unspecified phase)
0.5897 Remote Similarity NPD889 Approved
0.5897 Remote Similarity NPD895 Approved
0.5897 Remote Similarity NPD894 Approved
0.5897 Remote Similarity NPD887 Approved
0.5854 Remote Similarity NPD9239 Approved
0.5854 Remote Similarity NPD9455 Approved
0.5854 Remote Similarity NPD9240 Approved
0.5783 Remote Similarity NPD393 Approved
0.5769 Remote Similarity NPD2269 Approved
0.575 Remote Similarity NPD591 Approved
0.575 Remote Similarity NPD577 Phase 3
0.5729 Remote Similarity NPD883 Phase 2
0.5729 Remote Similarity NPD882 Phase 2
0.57 Remote Similarity NPD618 Clinical (unspecified phase)
0.5678 Remote Similarity NPD8345 Approved
0.5678 Remote Similarity NPD8347 Approved
0.5678 Remote Similarity NPD8346 Approved
0.5614 Remote Similarity NPD6430 Approved
0.5614 Remote Similarity NPD6429 Approved
0.56 Remote Similarity NPD8998 Phase 2
0.56 Remote Similarity NPD8999 Phase 3
0.56 Remote Similarity NPD8997 Approved
0.56 Remote Similarity NPD8993 Phase 1
0.56 Remote Similarity NPD9000 Phase 3

  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