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: NPC313405

*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
NPT35 Others n.a. Activity = 0.54 % PMID[537088]
NPT35 Others n.a. Activity = 0.98 % PMID[537088]
NPT35 Others n.a. Activity = 0.0 % PMID[537088]
NPT35 Others n.a. Activity = 0.85 % PMID[537088]
NPT35 Others n.a. Activity = 1.7 % PMID[537088]
NPT35 Others n.a. Activity = 9.84 % PMID[537088]
NPT35 Others n.a. Activity = 56.6 uM PMID[537088]
NPT35 Others n.a. Activity = 55.45 uM PMID[537088]
NPT35 Others n.a. Activity = 52.22 uM PMID[537088]
NPT35 Others n.a. Activity = 54.47 uM PMID[537088]
NPT35 Others n.a. Activity = 72.67 % PMID[537088]
NPT35 Others n.a. Activity = 66.2 % PMID[537088]
NPT35 Others n.a. Activity = 79.89 % PMID[537088]
NPT35 Others n.a. Activity = 72.35 % PMID[537088]
NPT35 Others n.a. Activity = 72.48 % PMID[537088]
NPT35 Others n.a. Activity = 76.4 % PMID[537088]

☑ 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 NPC313405 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
0.7674 Intermediate Similarity NPC230789
0.7674 Intermediate Similarity NPC252918
0.7576 Intermediate Similarity NPC272307
0.7561 Intermediate Similarity NPC320189
0.7381 Intermediate Similarity NPC29721
0.7333 Intermediate Similarity NPC82512
0.7297 Intermediate Similarity NPC227267
0.697 Remote Similarity NPC304786
0.697 Remote Similarity NPC140389
0.6809 Remote Similarity NPC323574
0.6765 Remote Similarity NPC128335
0.6744 Remote Similarity NPC298699
0.6744 Remote Similarity NPC134252
0.6744 Remote Similarity NPC213159
0.6744 Remote Similarity NPC86191
0.6744 Remote Similarity NPC317182
0.6744 Remote Similarity NPC291502
0.6667 Remote Similarity NPC157340
0.6667 Remote Similarity NPC114270
0.6667 Remote Similarity NPC318912
0.6667 Remote Similarity NPC237965
0.6596 Remote Similarity NPC42503
0.6596 Remote Similarity NPC299781
0.6596 Remote Similarity NPC282143
0.6596 Remote Similarity NPC157193
0.6591 Remote Similarity NPC70756
0.6591 Remote Similarity NPC320240
0.6585 Remote Similarity NPC473991
0.6571 Remote Similarity NPC320326
0.6522 Remote Similarity NPC277475
0.6522 Remote Similarity NPC321087
0.65 Remote Similarity NPC24967
0.65 Remote Similarity NPC103612
0.6471 Remote Similarity NPC88887
0.6458 Remote Similarity NPC329128
0.6458 Remote Similarity NPC322158
0.64 Remote Similarity NPC323361
0.64 Remote Similarity NPC130683
0.6389 Remote Similarity NPC33415
0.6389 Remote Similarity NPC301586
0.6389 Remote Similarity NPC238135
0.6383 Remote Similarity NPC14144
0.6327 Remote Similarity NPC23134
0.6327 Remote Similarity NPC329095
0.6327 Remote Similarity NPC233726
0.6327 Remote Similarity NPC124963
0.6304 Remote Similarity NPC199857
0.6304 Remote Similarity NPC285364
0.6304 Remote Similarity NPC69445
0.6304 Remote Similarity NPC165846
0.6304 Remote Similarity NPC255377
0.6304 Remote Similarity NPC21209
0.6304 Remote Similarity NPC92246
0.6304 Remote Similarity NPC289758
0.6304 Remote Similarity NPC176017
0.6304 Remote Similarity NPC73906
0.6286 Remote Similarity NPC317724
0.625 Remote Similarity NPC325165
0.6226 Remote Similarity NPC219040
0.62 Remote Similarity NPC320043
0.62 Remote Similarity NPC103672
0.6061 Remote Similarity NPC299484
0.6 Remote Similarity NPC326533
0.5962 Remote Similarity NPC303727
0.5946 Remote Similarity NPC88135
0.5918 Remote Similarity NPC46254
0.5909 Remote Similarity NPC266553
0.5897 Remote Similarity NPC187058
0.5897 Remote Similarity NPC182541
0.5897 Remote Similarity NPC197207
0.5897 Remote Similarity NPC281883
0.5897 Remote Similarity NPC149070
0.5897 Remote Similarity NPC127074
0.5893 Remote Similarity NPC472026
0.5882 Remote Similarity NPC7459
0.5882 Remote Similarity NPC39977
0.5833 Remote Similarity NPC230452
0.5833 Remote Similarity NPC329496
0.5818 Remote Similarity NPC290179
0.5818 Remote Similarity NPC34877
0.5769 Remote Similarity NPC67660
0.5769 Remote Similarity NPC145112
0.5769 Remote Similarity NPC58629
0.5769 Remote Similarity NPC246558
0.5769 Remote Similarity NPC89145
0.5769 Remote Similarity NPC242073
0.5769 Remote Similarity NPC165198
0.5769 Remote Similarity NPC107914
0.5769 Remote Similarity NPC269166
0.5769 Remote Similarity NPC157514
0.5741 Remote Similarity NPC148424
0.5714 Remote Similarity NPC94144
0.5714 Remote Similarity NPC87529
0.5714 Remote Similarity NPC184593
0.5714 Remote Similarity NPC112363
0.5714 Remote Similarity NPC245688
0.5714 Remote Similarity NPC5505
0.5636 Remote Similarity NPC472025

  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 NPC313405 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
0.8684 High Similarity NPD8967 Approved
0.7381 Intermediate Similarity NPD9006 Approved
0.6744 Remote Similarity NPD8788 Approved
0.6667 Remote Similarity NPD8226 Approved
0.6667 Remote Similarity NPD8225 Phase 3
0.64 Remote Similarity NPD887 Approved
0.64 Remote Similarity NPD889 Approved
0.64 Remote Similarity NPD895 Approved
0.64 Remote Similarity NPD894 Approved
0.6389 Remote Similarity NPD8549 Clinical (unspecified phase)
0.6364 Remote Similarity NPD8957 Approved
0.6346 Remote Similarity NPD2267 Suspended
0.6304 Remote Similarity NPD8998 Phase 2
0.6304 Remote Similarity NPD9000 Phase 3
0.6304 Remote Similarity NPD8993 Phase 1
0.6304 Remote Similarity NPD8999 Phase 3
0.6304 Remote Similarity NPD8997 Approved
0.62 Remote Similarity NPD9050 Approved
0.62 Remote Similarity NPD9049 Discontinued
0.6042 Remote Similarity NPD8965 Approved
0.6042 Remote Similarity NPD8966 Approved
0.6 Remote Similarity NPD905 Approved
0.6 Remote Similarity NPD904 Phase 3
0.5897 Remote Similarity NPD9636 Phase 2
0.5897 Remote Similarity NPD8814 Phase 3
0.5769 Remote Similarity NPD892 Phase 3
0.5769 Remote Similarity NPD890 Clinical (unspecified phase)
0.5769 Remote Similarity NPD891 Phase 3
0.5769 Remote Similarity NPD893 Approved
0.5769 Remote Similarity NPD888 Phase 3
0.5714 Remote Similarity NPD9139 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