Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC315426

*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
NPT176 Organism Artemia salina Artemia salina Activity = 82.4 % PMID[448901]

☑ 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 NPC315426 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
0.9694 High Similarity NPC55336
0.7477 Intermediate Similarity NPC475503
0.7315 Intermediate Similarity NPC45313
0.7248 Intermediate Similarity NPC475646
0.7241 Intermediate Similarity NPC29501
0.7156 Intermediate Similarity NPC8098
0.7156 Intermediate Similarity NPC197294
0.7156 Intermediate Similarity NPC183449
0.713 Intermediate Similarity NPC35269
0.713 Intermediate Similarity NPC70323
0.713 Intermediate Similarity NPC23454
0.713 Intermediate Similarity NPC262312
0.7034 Intermediate Similarity NPC314306
0.7009 Intermediate Similarity NPC477865
0.7009 Intermediate Similarity NPC477866
0.6991 Remote Similarity NPC477198
0.6972 Remote Similarity NPC158445
0.6972 Remote Similarity NPC3568
0.6972 Remote Similarity NPC17290
0.6972 Remote Similarity NPC157353
0.6972 Remote Similarity NPC156782
0.6972 Remote Similarity NPC192066
0.6972 Remote Similarity NPC256570
0.6972 Remote Similarity NPC54961
0.6972 Remote Similarity NPC282088
0.6944 Remote Similarity NPC182632
0.6944 Remote Similarity NPC282705
0.6852 Remote Similarity NPC209047
0.6852 Remote Similarity NPC74672
0.6852 Remote Similarity NPC43074
0.6852 Remote Similarity NPC242503
0.6852 Remote Similarity NPC139782
0.6833 Remote Similarity NPC241597
0.68 Remote Similarity NPC20035
0.6789 Remote Similarity NPC15851
0.6789 Remote Similarity NPC475125
0.6789 Remote Similarity NPC473604
0.6789 Remote Similarity NPC473581
0.6789 Remote Similarity NPC111567
0.6789 Remote Similarity NPC309898
0.6789 Remote Similarity NPC263545
0.6789 Remote Similarity NPC473950
0.6789 Remote Similarity NPC186840
0.6718 Remote Similarity NPC314361
0.6667 Remote Similarity NPC469943
0.6667 Remote Similarity NPC475918
0.6641 Remote Similarity NPC471263
0.6636 Remote Similarity NPC475603
0.6636 Remote Similarity NPC61894
0.6567 Remote Similarity NPC297058
0.6555 Remote Similarity NPC475150
0.6525 Remote Similarity NPC201128
0.6475 Remote Similarity NPC469865
0.6441 Remote Similarity NPC205176
0.6441 Remote Similarity NPC477000
0.6441 Remote Similarity NPC477001
0.6434 Remote Similarity NPC314512
0.6434 Remote Similarity NPC314451
0.6434 Remote Similarity NPC313333
0.6434 Remote Similarity NPC313342
0.6418 Remote Similarity NPC78189
0.6406 Remote Similarity NPC471262
0.6385 Remote Similarity NPC237286
0.6378 Remote Similarity NPC314482
0.6364 Remote Similarity NPC316186
0.6355 Remote Similarity NPC228638
0.6337 Remote Similarity NPC314678
0.632 Remote Similarity NPC30196
0.6316 Remote Similarity NPC233273
0.6316 Remote Similarity NPC50902
0.6316 Remote Similarity NPC205546
0.6308 Remote Similarity NPC296686
0.6299 Remote Similarity NPC314268
0.6299 Remote Similarity NPC313802
0.6299 Remote Similarity NPC67917
0.6299 Remote Similarity NPC477515
0.6293 Remote Similarity NPC315170
0.6288 Remote Similarity NPC477793
0.6288 Remote Similarity NPC329919
0.6277 Remote Similarity NPC230889
0.627 Remote Similarity NPC6531
0.6261 Remote Similarity NPC189629
0.625 Remote Similarity NPC472433
0.624 Remote Similarity NPC471645
0.6239 Remote Similarity NPC225978
0.6239 Remote Similarity NPC206711
0.6239 Remote Similarity NPC271207
0.6239 Remote Similarity NPC255175
0.623 Remote Similarity NPC473578
0.623 Remote Similarity NPC474891
0.6226 Remote Similarity NPC190008
0.6212 Remote Similarity NPC314282
0.621 Remote Similarity NPC273215
0.621 Remote Similarity NPC268327
0.621 Remote Similarity NPC295444
0.6204 Remote Similarity NPC472430
0.619 Remote Similarity NPC477554
0.6186 Remote Similarity NPC175531
0.6183 Remote Similarity NPC204639
0.6176 Remote Similarity NPC26932
0.6174 Remote Similarity NPC189764
0.6167 Remote Similarity NPC74035
0.6154 Remote Similarity NPC229655
0.6154 Remote Similarity NPC478138
0.6148 Remote Similarity NPC471636
0.6148 Remote Similarity NPC476034
0.6148 Remote Similarity NPC287572
0.6148 Remote Similarity NPC474969
0.6142 Remote Similarity NPC477553
0.6136 Remote Similarity NPC315058
0.6131 Remote Similarity NPC472428
0.6121 Remote Similarity NPC175614
0.6119 Remote Similarity NPC313962
0.6107 Remote Similarity NPC315783
0.6098 Remote Similarity NPC298484
0.6094 Remote Similarity NPC477555
0.609 Remote Similarity NPC473249
0.608 Remote Similarity NPC261750
0.608 Remote Similarity NPC1111
0.608 Remote Similarity NPC279383
0.6077 Remote Similarity NPC242692
0.6068 Remote Similarity NPC167380
0.6066 Remote Similarity NPC250187
0.6063 Remote Similarity NPC304646
0.6063 Remote Similarity NPC28280
0.605 Remote Similarity NPC313234
0.6038 Remote Similarity NPC473971
0.6038 Remote Similarity NPC475363
0.6038 Remote Similarity NPC473972
0.6038 Remote Similarity NPC4436
0.6034 Remote Similarity NPC25033
0.6034 Remote Similarity NPC476261
0.6034 Remote Similarity NPC119225
0.6034 Remote Similarity NPC470382
0.6034 Remote Similarity NPC471635
0.6032 Remote Similarity NPC475988
0.6016 Remote Similarity NPC316325
0.6016 Remote Similarity NPC209734
0.6014 Remote Similarity NPC471256
0.6 Remote Similarity NPC315387
0.6 Remote Similarity NPC316205
0.5985 Remote Similarity NPC314629
0.5985 Remote Similarity NPC471255
0.5984 Remote Similarity NPC135216
0.5984 Remote Similarity NPC101106
0.5983 Remote Similarity NPC165332
0.5983 Remote Similarity NPC195645
0.5983 Remote Similarity NPC180722
0.5983 Remote Similarity NPC121857
0.5966 Remote Similarity NPC471628
0.5966 Remote Similarity NPC56298
0.5962 Remote Similarity NPC78562
0.5962 Remote Similarity NPC473588
0.596 Remote Similarity NPC477525
0.5956 Remote Similarity NPC477988
0.5954 Remote Similarity NPC469515
0.5952 Remote Similarity NPC474995
0.5952 Remote Similarity NPC60432
0.5946 Remote Similarity NPC470658
0.5944 Remote Similarity NPC71866
0.5944 Remote Similarity NPC475278
0.5944 Remote Similarity NPC304299
0.5944 Remote Similarity NPC309450
0.5944 Remote Similarity NPC475266
0.5944 Remote Similarity NPC247776
0.594 Remote Similarity NPC469494
0.5935 Remote Similarity NPC313272
0.5935 Remote Similarity NPC319537
0.5933 Remote Similarity NPC476742
0.5929 Remote Similarity NPC470284
0.5926 Remote Similarity NPC100697
0.5926 Remote Similarity NPC163783
0.5918 Remote Similarity NPC471023
0.5917 Remote Similarity NPC316250
0.5912 Remote Similarity NPC15249
0.5912 Remote Similarity NPC25455
0.5912 Remote Similarity NPC139585
0.5909 Remote Similarity NPC472458
0.59 Remote Similarity NPC129995
0.59 Remote Similarity NPC315141
0.5894 Remote Similarity NPC476741
0.5891 Remote Similarity NPC65045
0.5877 Remote Similarity NPC249408
0.5877 Remote Similarity NPC309310
0.5877 Remote Similarity NPC104129
0.587 Remote Similarity NPC122819
0.5868 Remote Similarity NPC247060
0.5868 Remote Similarity NPC50815
0.5865 Remote Similarity NPC316133
0.5865 Remote Similarity NPC318445
0.5862 Remote Similarity NPC280390
0.5862 Remote Similarity NPC214821
0.5862 Remote Similarity NPC298067
0.5856 Remote Similarity NPC476523
0.5856 Remote Similarity NPC477199
0.5856 Remote Similarity NPC220167
0.5856 Remote Similarity NPC266718
0.5856 Remote Similarity NPC136699
0.5854 Remote Similarity NPC471259
0.5841 Remote Similarity NPC313658

  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 NPC315426 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
0.7034 Intermediate Similarity NPD6430 Approved
0.7034 Intermediate Similarity NPD6429 Approved
0.6935 Remote Similarity NPD6436 Phase 3
0.6852 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6833 Remote Similarity NPD3731 Phase 3
0.6721 Remote Similarity NPD4831 Approved
0.6721 Remote Similarity NPD4832 Approved
0.6721 Remote Similarity NPD4830 Approved
0.6446 Remote Similarity NPD6421 Discontinued
0.6439 Remote Similarity NPD6914 Discontinued
0.6434 Remote Similarity NPD8341 Approved
0.6434 Remote Similarity NPD8299 Approved
0.6434 Remote Similarity NPD8340 Approved
0.6434 Remote Similarity NPD8342 Approved
0.6387 Remote Similarity NPD5357 Phase 1
0.6328 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6316 Remote Similarity NPD8390 Approved
0.6316 Remote Similarity NPD8391 Approved
0.6316 Remote Similarity NPD8392 Approved
0.6279 Remote Similarity NPD7624 Clinical (unspecified phase)
0.6279 Remote Similarity NPD7623 Phase 3
0.626 Remote Similarity NPD8451 Approved
0.625 Remote Similarity NPD5376 Approved
0.622 Remote Similarity NPD7641 Discontinued
0.6212 Remote Similarity NPD8448 Approved
0.6202 Remote Similarity NPD8444 Approved
0.6142 Remote Similarity NPD7508 Discontinued
0.6107 Remote Similarity NPD7830 Approved
0.6107 Remote Similarity NPD7829 Approved
0.609 Remote Similarity NPD7746 Phase 1
0.609 Remote Similarity NPD7747 Phase 1
0.6083 Remote Similarity NPD1407 Approved
0.6068 Remote Similarity NPD4282 Approved
0.6016 Remote Similarity NPD7500 Approved
0.5984 Remote Similarity NPD4211 Phase 1
0.5983 Remote Similarity NPD7839 Suspended
0.5966 Remote Similarity NPD4836 Approved
0.5966 Remote Similarity NPD4837 Approved
0.5966 Remote Similarity NPD4835 Approved
0.5966 Remote Similarity NPD4838 Approved
0.5873 Remote Similarity NPD7116 Clinical (unspecified phase)
0.587 Remote Similarity NPD8449 Approved
0.5865 Remote Similarity NPD7642 Approved
0.5827 Remote Similarity NPD8450 Suspended
0.582 Remote Similarity NPD8045 Clinical (unspecified phase)
0.5778 Remote Similarity NPD8273 Phase 1
0.5753 Remote Similarity NPD6681 Discovery
0.5726 Remote Similarity NPD6640 Phase 3
0.5714 Remote Similarity NPD4228 Discovery
0.5694 Remote Similarity NPD6852 Discontinued
0.5669 Remote Similarity NPD35 Approved
0.5669 Remote Similarity NPD4833 Approved
0.5649 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5625 Remote Similarity NPD2204 Approved
0.561 Remote Similarity NPD244 Clinical (unspecified phase)
0.56 Remote Similarity NPD3210 Clinical (unspecified phase)

  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