Natural Product: NPC605867

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

  Chemical Representations

  Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

  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 Organism Name 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

Molecular-level activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference





 Experimental ADME

Experiment Model Experiment Tissue ADME Type ADME Relation ADME Value ADME Unit Reference





 Experimental Toxicity

Quantitative toxicity

Experiment Model Experiment Organism Toxicity Type Toxicity Relation Toxicity Value Toxicity Unit Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption
Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]


  Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

●  The left chart: Distribution of similarity level between NPC605867 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC473671
1.0 High Similarity NPC475268
1.0 High Similarity NPC470400
1.0 High Similarity NPC77871
1.0 High Similarity NPC9678
1.0 High Similarity NPC319036
0.9773 High Similarity NPC473156
0.9773 High Similarity NPC282815
0.9773 High Similarity NPC600956
0.9565 High Similarity NPC20533
0.9348 High Similarity NPC132940
0.9333 High Similarity NPC610454
0.913 High Similarity NPC604764
0.9091 High Similarity NPC25764
0.9091 High Similarity NPC235809
0.9091 High Similarity NPC39279
0.9091 High Similarity NPC39167
0.9091 High Similarity NPC292809
0.9091 High Similarity NPC202055
0.9091 High Similarity NPC606804
0.9091 High Similarity NPC607425
0.9091 High Similarity NPC608574
0.8913 High Similarity NPC473649
0.8913 High Similarity NPC154097
0.8913 High Similarity NPC159750
0.8913 High Similarity NPC73248
0.8913 High Similarity NPC470401
0.8723 High Similarity NPC219652
0.8723 High Similarity NPC473840
0.8667 High Similarity NPC475159
0.8667 High Similarity NPC131002
0.8667 High Similarity NPC473780
0.8667 High Similarity NPC604521
0.84 Intermediate Similarity NPC120398
0.84 Intermediate Similarity NPC471567
0.8298 Intermediate Similarity NPC156804
0.8125 Intermediate Similarity NPC93794
0.8125 Intermediate Similarity NPC473504
0.8125 Intermediate Similarity NPC81778
0.8125 Intermediate Similarity NPC40066
0.8 Intermediate Similarity NPC73310
0.8 Intermediate Similarity NPC473529
0.8 Intermediate Similarity NPC329838
0.8 Intermediate Similarity NPC180363
0.8 Intermediate Similarity NPC94875
0.8 Intermediate Similarity NPC11332
0.8 Intermediate Similarity NPC485250
0.8 Intermediate Similarity NPC145914
0.8 Intermediate Similarity NPC601174
0.8 Intermediate Similarity NPC601403
0.8 Intermediate Similarity NPC603568
0.8 Intermediate Similarity NPC604330
0.8 Intermediate Similarity NPC605396
0.8 Intermediate Similarity NPC608300
0.8 Intermediate Similarity NPC611200
0.8 Intermediate Similarity NPC611571
0.7959 Intermediate Similarity NPC25703
0.7917 Intermediate Similarity NPC81045
0.7917 Intermediate Similarity NPC39754
0.7917 Intermediate Similarity NPC171135
0.7917 Intermediate Similarity NPC61257
0.7917 Intermediate Similarity NPC320569
0.7917 Intermediate Similarity NPC133730
0.7917 Intermediate Similarity NPC191929
0.7917 Intermediate Similarity NPC100454
0.7917 Intermediate Similarity NPC242364
0.7917 Intermediate Similarity NPC172821
0.7917 Intermediate Similarity NPC274446
0.7917 Intermediate Similarity NPC485251
0.7917 Intermediate Similarity NPC151403
0.7917 Intermediate Similarity NPC261952
0.7917 Intermediate Similarity NPC605171
0.7885 Intermediate Similarity NPC89001
0.7872 Intermediate Similarity NPC100921
0.7872 Intermediate Similarity NPC477018
0.78 Intermediate Similarity NPC42598
0.7755 Intermediate Similarity NPC163093
0.7755 Intermediate Similarity NPC600524
0.7755 Intermediate Similarity NPC608355
0.7692 Intermediate Similarity NPC258068
0.7692 Intermediate Similarity NPC473995
0.7692 Intermediate Similarity NPC476583
0.75 Intermediate Similarity NPC329829
0.7455 Intermediate Similarity NPC473905
0.7347 Intermediate Similarity NPC488253
0.7347 Intermediate Similarity NPC488251
0.7308 Intermediate Similarity NPC602738
0.7273 Intermediate Similarity NPC473520
0.7222 Intermediate Similarity NPC477014
0.7222 Intermediate Similarity NPC477013
0.7143 Intermediate Similarity NPC107986
0.7143 Intermediate Similarity NPC223871
0.7143 Intermediate Similarity NPC231009
0.7143 Intermediate Similarity NPC103284
0.7143 Intermediate Similarity NPC110710
0.7143 Intermediate Similarity NPC1083
0.7143 Intermediate Similarity NPC82795
0.7143 Intermediate Similarity NPC286338
0.7143 Intermediate Similarity NPC603931
0.7143 Intermediate Similarity NPC604237
0.7059 Intermediate Similarity NPC488632
0.7059 Intermediate Similarity NPC144415
0.7059 Intermediate Similarity NPC477011
0.7059 Intermediate Similarity NPC607439
0.7059 Intermediate Similarity NPC608157
0.7037 Intermediate Similarity NPC169511
0.7037 Intermediate Similarity NPC287164
0.7037 Intermediate Similarity NPC234077
0.7 Intermediate Similarity NPC473669
0.6981 Remote Similarity NPC309211
0.6981 Remote Similarity NPC477010
0.6939 Remote Similarity NPC606043
0.6923 Remote Similarity NPC241360
0.6923 Remote Similarity NPC293136
0.6863 Remote Similarity NPC232555
0.6863 Remote Similarity NPC171174
0.6863 Remote Similarity NPC114694
0.6863 Remote Similarity NPC485248
0.6863 Remote Similarity NPC142117
0.6863 Remote Similarity NPC480249
0.6863 Remote Similarity NPC485249
0.6863 Remote Similarity NPC240695
0.6792 Remote Similarity NPC178215
0.6792 Remote Similarity NPC65930
0.6786 Remote Similarity NPC239517
0.6731 Remote Similarity NPC134865
0.6731 Remote Similarity NPC103523
0.6731 Remote Similarity NPC488627
0.6731 Remote Similarity NPC488631
0.6667 Remote Similarity NPC91067
0.6667 Remote Similarity NPC280612
0.6545 Remote Similarity NPC69082
0.6545 Remote Similarity NPC488249
0.6538 Remote Similarity NPC182383
0.6441 Remote Similarity NPC473663
0.6441 Remote Similarity NPC473723
0.6441 Remote Similarity NPC475173
0.6383 Remote Similarity NPC609415
0.6364 Remote Similarity NPC329615
0.6364 Remote Similarity NPC488250
0.6296 Remote Similarity NPC280621
0.6296 Remote Similarity NPC48338
0.6296 Remote Similarity NPC488628
0.625 Remote Similarity NPC477012
0.6182 Remote Similarity NPC473687
0.6182 Remote Similarity NPC204686
0.6182 Remote Similarity NPC219498
0.6182 Remote Similarity NPC308412
0.6182 Remote Similarity NPC134885
0.6182 Remote Similarity NPC488247
0.6182 Remote Similarity NPC210218
0.6182 Remote Similarity NPC488248
0.6111 Remote Similarity NPC47937
0.6071 Remote Similarity NPC20621
0.6071 Remote Similarity NPC318963
0.6071 Remote Similarity NPC605101
0.6042 Remote Similarity NPC608138
0.6034 Remote Similarity NPC488623
0.6034 Remote Similarity NPC488624
0.6034 Remote Similarity NPC480082
0.6034 Remote Similarity NPC488629
0.6 Remote Similarity NPC253801
0.6 Remote Similarity NPC480079
0.6 Remote Similarity NPC477015
0.5968 Remote Similarity NPC477017
0.5968 Remote Similarity NPC477016
0.5965 Remote Similarity NPC473478
0.5965 Remote Similarity NPC473651
0.5965 Remote Similarity NPC66346
0.5862 Remote Similarity NPC283085
0.5862 Remote Similarity NPC130359
0.5862 Remote Similarity NPC14901
0.5789 Remote Similarity NPC134807
0.5769 Remote Similarity NPC112685
0.5763 Remote Similarity NPC320458
0.569 Remote Similarity NPC473707
0.569 Remote Similarity NPC20339
0.566 Remote Similarity NPC480072
0.5593 Remote Similarity NPC231096
0.5593 Remote Similarity NPC475581
0.5593 Remote Similarity NPC62118
0.5593 Remote Similarity NPC132496
0.5593 Remote Similarity NPC107717
0.5593 Remote Similarity NPC488252
0.5574 Remote Similarity NPC488630
0.5574 Remote Similarity NPC488625
0.5574 Remote Similarity NPC322529
0.5574 Remote Similarity NPC488626
0.55 Remote Similarity NPC233551
0.55 Remote Similarity NPC40376
0.55 Remote Similarity NPC21208
0.5424 Remote Similarity NPC480076
0.5424 Remote Similarity NPC480077
0.5333 Remote Similarity NPC606740
0.5333 Remote Similarity NPC608614
0.5323 Remote Similarity NPC480081
0.5227 Remote Similarity NPC84038
0.5167 Remote Similarity NPC139418
0.5091 Remote Similarity NPC228411

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC605867 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
NPD

Bioactivity similarity

  Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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