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: NPC313810

*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
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 44668.4 nM PMID[573195]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 35481.3 nM PMID[573195]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 25118.9 nM PMID[573195]

☑ 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 NPC313810 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
0.7374 Intermediate Similarity NPC307456
0.7228 Intermediate Similarity NPC15839
0.6822 Remote Similarity NPC240134
0.6759 Remote Similarity NPC78154
0.6692 Remote Similarity NPC313352
0.6577 Remote Similarity NPC476483
0.65 Remote Similarity NPC66775
0.6455 Remote Similarity NPC92689
0.6435 Remote Similarity NPC316435
0.6422 Remote Similarity NPC297532
0.6338 Remote Similarity NPC473874
0.6328 Remote Similarity NPC317564
0.62 Remote Similarity NPC271732
0.6198 Remote Similarity NPC76327
0.616 Remote Similarity NPC264782
0.6117 Remote Similarity NPC301874
0.6098 Remote Similarity NPC255721
0.6074 Remote Similarity NPC101372
0.6048 Remote Similarity NPC9336
0.6 Remote Similarity NPC471310
0.6 Remote Similarity NPC474430
0.5963 Remote Similarity NPC134825
0.5897 Remote Similarity NPC238430
0.5882 Remote Similarity NPC75496
0.5868 Remote Similarity NPC178681
0.5856 Remote Similarity NPC229477
0.5852 Remote Similarity NPC325013
0.5826 Remote Similarity NPC245259
0.5769 Remote Similarity NPC125416
0.5736 Remote Similarity NPC471318
0.5702 Remote Similarity NPC326792
0.5702 Remote Similarity NPC111233
0.5702 Remote Similarity NPC30445
0.5652 Remote Similarity NPC315403
0.5652 Remote Similarity NPC107135
0.5643 Remote Similarity NPC473987
0.5615 Remote Similarity NPC470550
0.5615 Remote Similarity NPC205652
0.5614 Remote Similarity NPC262295
0.5614 Remote Similarity NPC43655

  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 NPC313810 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
0.9588 High Similarity NPD190 Phase 1
0.8365 Intermediate Similarity NPD9475 Clinical (unspecified phase)
0.7265 Intermediate Similarity NPD452 Phase 1
0.7265 Intermediate Similarity NPD453 Phase 1
0.7 Intermediate Similarity NPD1076 Approved
0.6667 Remote Similarity NPD1171 Approved
0.6667 Remote Similarity NPD525 Clinical (unspecified phase)
0.6577 Remote Similarity NPD1394 Approved
0.6522 Remote Similarity NPD1477 Approved
0.6518 Remote Similarity NPD665 Phase 2
0.6441 Remote Similarity NPD233 Clinical (unspecified phase)
0.6439 Remote Similarity NPD1584 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1516 Approved
0.6261 Remote Similarity NPD9070 Clinical (unspecified phase)
0.6222 Remote Similarity NPD1500 Approved
0.6198 Remote Similarity NPD9507 Approved
0.6198 Remote Similarity NPD1111 Phase 3
0.6198 Remote Similarity NPD1112 Phase 3
0.6194 Remote Similarity NPD9701 Discontinued
0.6183 Remote Similarity NPD1498 Approved
0.6154 Remote Similarity NPD9353 Approved
0.6136 Remote Similarity NPD1885 Approved
0.6129 Remote Similarity NPD526 Approved
0.6098 Remote Similarity NPD916 Discontinued
0.6094 Remote Similarity NPD254 Approved
0.608 Remote Similarity NPD560 Approved
0.608 Remote Similarity NPD561 Approved
0.6074 Remote Similarity NPD973 Discontinued
0.6058 Remote Similarity NPD1186 Clinical (unspecified phase)
0.6058 Remote Similarity NPD988 Discontinued
0.6047 Remote Similarity NPD9700 Clinical (unspecified phase)
0.6047 Remote Similarity NPD9476 Approved
0.6047 Remote Similarity NPD541 Approved
0.6 Remote Similarity NPD2743 Approved
0.5985 Remote Similarity NPD3118 Clinical (unspecified phase)
0.5983 Remote Similarity NPD9352 Approved
0.597 Remote Similarity NPD1041 Discontinued
0.597 Remote Similarity NPD1324 Clinical (unspecified phase)
0.5957 Remote Similarity NPD5568 Phase 2
0.5954 Remote Similarity NPD1299 Clinical (unspecified phase)
0.5952 Remote Similarity NPD181 Approved
0.5942 Remote Similarity NPD1502 Approved
0.5929 Remote Similarity NPD4770 Approved
0.5929 Remote Similarity NPD1228 Phase 2
0.5929 Remote Similarity NPD1859 Approved
0.5929 Remote Similarity NPD4769 Approved
0.5926 Remote Similarity NPD2113 Approved
0.5926 Remote Similarity NPD1836 Discontinued
0.5918 Remote Similarity NPD1340 Discontinued
0.5917 Remote Similarity NPD1417 Approved
0.5917 Remote Similarity NPD1419 Approved
0.5897 Remote Similarity NPD7129 Suspended
0.5893 Remote Similarity NPD187 Approved
0.5882 Remote Similarity NPD2146 Clinical (unspecified phase)
0.5878 Remote Similarity NPD3498 Approved
0.5878 Remote Similarity NPD3499 Approved
0.5868 Remote Similarity NPD2244 Clinical (unspecified phase)
0.5862 Remote Similarity NPD1080 Approved
0.5857 Remote Similarity NPD1106 Discontinued
0.5845 Remote Similarity NPD4592 Approved
0.584 Remote Similarity NPD1108 Approved
0.584 Remote Similarity NPD1107 Approved
0.5839 Remote Similarity NPD2036 Approved
0.5827 Remote Similarity NPD1858 Approved
0.5821 Remote Similarity NPD519 Approved
0.5814 Remote Similarity NPD9342 Approved
0.5806 Remote Similarity NPD458 Approved
0.5798 Remote Similarity NPD9304 Approved
0.5786 Remote Similarity NPD2817 Discontinued
0.5782 Remote Similarity NPD5621 Approved
0.5782 Remote Similarity NPD5622 Approved
0.5781 Remote Similarity NPD456 Approved
0.5772 Remote Similarity NPD564 Approved
0.5772 Remote Similarity NPD563 Approved
0.5769 Remote Similarity NPD5244 Approved
0.5769 Remote Similarity NPD5243 Approved
0.5769 Remote Similarity NPD5245 Approved
0.5764 Remote Similarity NPD4200 Clinical (unspecified phase)
0.5758 Remote Similarity NPD9246 Approved
0.5746 Remote Similarity NPD9528 Approved
0.5746 Remote Similarity NPD2449 Approved
0.5746 Remote Similarity NPD2448 Approved
0.5746 Remote Similarity NPD9527 Approved
0.5725 Remote Similarity NPD457 Approved
0.5725 Remote Similarity NPD2638 Clinical (unspecified phase)
0.5705 Remote Similarity NPD1886 Approved
0.5704 Remote Similarity NPD522 Approved
0.5703 Remote Similarity NPD7121 Approved
0.5702 Remote Similarity NPD479 Approved
0.5694 Remote Similarity NPD2733 Approved
0.5694 Remote Similarity NPD1655 Clinical (unspecified phase)
0.5685 Remote Similarity NPD168 Phase 1
0.5685 Remote Similarity NPD167 Phase 2
0.568 Remote Similarity NPD9532 Phase 3
0.568 Remote Similarity NPD2243 Clinical (unspecified phase)
0.5678 Remote Similarity NPD1081 Clinical (unspecified phase)
0.5677 Remote Similarity NPD4485 Approved
0.5674 Remote Similarity NPD2112 Phase 2
0.5674 Remote Similarity NPD3652 Approved
0.5672 Remote Similarity NPD1517 Clinical (unspecified phase)
0.5672 Remote Similarity NPD9252 Approved
0.5669 Remote Similarity NPD9376 Approved
0.5664 Remote Similarity NPD406 Approved
0.5664 Remote Similarity NPD407 Approved
0.5659 Remote Similarity NPD1656 Phase 2
0.5659 Remote Similarity NPD23 Approved
0.5656 Remote Similarity NPD708 Approved
0.5655 Remote Similarity NPD989 Approved
0.5652 Remote Similarity NPD9108 Approved
0.5649 Remote Similarity NPD9719 Approved
0.5649 Remote Similarity NPD9720 Approved
0.5645 Remote Similarity NPD156 Phase 3
0.5635 Remote Similarity NPD2679 Approved
0.5635 Remote Similarity NPD2678 Approved
0.5635 Remote Similarity NPD7156 Discontinued
0.5634 Remote Similarity NPD3034 Discontinued
0.563 Remote Similarity NPD3603 Phase 3
0.5625 Remote Similarity NPD827 Approved
0.562 Remote Similarity NPD1937 Approved
0.562 Remote Similarity NPD986 Discontinued
0.5615 Remote Similarity NPD5631 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