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  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC198377

*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
NPT32 Organism Mus musculus Mus musculus Activity = -6.6 % PMID[546020]

☑ 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 NPC198377 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
0.963 High Similarity NPC179624
0.9434 High Similarity NPC68743
0.9434 High Similarity NPC60830
0.9423 High Similarity NPC65985
0.875 High Similarity NPC61567
0.8654 High Similarity NPC293378
0.8545 High Similarity NPC6883
0.8364 Intermediate Similarity NPC19676
0.8364 Intermediate Similarity NPC323401
0.75 Intermediate Similarity NPC310220
0.7407 Intermediate Similarity NPC133771
0.7321 Intermediate Similarity NPC46254
0.7222 Intermediate Similarity NPC242655
0.7222 Intermediate Similarity NPC38891
0.7213 Intermediate Similarity NPC220922
0.7213 Intermediate Similarity NPC293692
0.7121 Intermediate Similarity NPC241949
0.6949 Remote Similarity NPC277878
0.6833 Remote Similarity NPC196612
0.6792 Remote Similarity NPC240109
0.6765 Remote Similarity NPC469925
0.6667 Remote Similarity NPC97444
0.6667 Remote Similarity NPC19044
0.6667 Remote Similarity NPC100742
0.6667 Remote Similarity NPC121018
0.6667 Remote Similarity NPC24751
0.6667 Remote Similarity NPC192402
0.6667 Remote Similarity NPC317680
0.6667 Remote Similarity NPC35661
0.6667 Remote Similarity NPC258690
0.6667 Remote Similarity NPC317651
0.6607 Remote Similarity NPC270088
0.6552 Remote Similarity NPC172086
0.6552 Remote Similarity NPC247546
0.6545 Remote Similarity NPC313565
0.6545 Remote Similarity NPC259982
0.6545 Remote Similarity NPC228782
0.6522 Remote Similarity NPC32148
0.6438 Remote Similarity NPC125164
0.6429 Remote Similarity NPC319680
0.6415 Remote Similarity NPC128713
0.6226 Remote Similarity NPC206924
0.6212 Remote Similarity NPC323945
0.6212 Remote Similarity NPC17935
0.6184 Remote Similarity NPC474003
0.6182 Remote Similarity NPC320331
0.6164 Remote Similarity NPC96322
0.6119 Remote Similarity NPC320296
0.6111 Remote Similarity NPC325454
0.6061 Remote Similarity NPC320032
0.6056 Remote Similarity NPC286842
0.6056 Remote Similarity NPC57788
0.6056 Remote Similarity NPC53879
0.6029 Remote Similarity NPC10659
0.6029 Remote Similarity NPC469923
0.6 Remote Similarity NPC316217
0.6 Remote Similarity NPC222792
0.6 Remote Similarity NPC65359
0.6 Remote Similarity NPC469926
0.5972 Remote Similarity NPC82315
0.597 Remote Similarity NPC475821
0.597 Remote Similarity NPC470363
0.5942 Remote Similarity NPC235788
0.5942 Remote Similarity NPC268243
0.5938 Remote Similarity NPC23155
0.5938 Remote Similarity NPC320588
0.5938 Remote Similarity NPC469937
0.5938 Remote Similarity NPC53463
0.593 Remote Similarity NPC469627
0.5926 Remote Similarity NPC317945
0.5921 Remote Similarity NPC228411
0.5902 Remote Similarity NPC328954
0.5897 Remote Similarity NPC470014
0.5867 Remote Similarity NPC473699
0.5867 Remote Similarity NPC474100
0.5867 Remote Similarity NPC473775
0.5867 Remote Similarity NPC51249
0.5867 Remote Similarity NPC475260
0.5867 Remote Similarity NPC475232
0.5821 Remote Similarity NPC322855
0.5818 Remote Similarity NPC38930
0.5778 Remote Similarity NPC278028
0.5778 Remote Similarity NPC328180
0.5775 Remote Similarity NPC476330
0.5769 Remote Similarity NPC108238
0.5769 Remote Similarity NPC125575
0.5769 Remote Similarity NPC108014
0.5765 Remote Similarity NPC119740
0.5765 Remote Similarity NPC150063
0.5765 Remote Similarity NPC53158
0.5758 Remote Similarity NPC3547
0.5741 Remote Similarity NPC5505
0.5741 Remote Similarity NPC24967
0.5741 Remote Similarity NPC1037
0.5741 Remote Similarity NPC103612
0.5735 Remote Similarity NPC469924
0.5714 Remote Similarity NPC325773
0.5714 Remote Similarity NPC474552
0.5696 Remote Similarity NPC475616
0.5676 Remote Similarity NPC28526
0.566 Remote Similarity NPC7814
0.566 Remote Similarity NPC127142
0.5652 Remote Similarity NPC469921
0.5641 Remote Similarity NPC472594
0.5618 Remote Similarity NPC247877
0.5618 Remote Similarity NPC309127
0.5606 Remote Similarity NPC216382

  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 NPC198377 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
0.8654 High Similarity NPD9126 Approved
0.8654 High Similarity NPD9129 Approved
0.8654 High Similarity NPD71 Approved
0.8462 Intermediate Similarity NPD9123 Approved
0.8462 Intermediate Similarity NPD9125 Approved
0.8462 Intermediate Similarity NPD108 Approved
0.8462 Intermediate Similarity NPD9130 Phase 3
0.8462 Intermediate Similarity NPD70 Approved
0.8462 Intermediate Similarity NPD9121 Approved
0.8462 Intermediate Similarity NPD9127 Approved
0.8462 Intermediate Similarity NPD9124 Approved
0.8462 Intermediate Similarity NPD109 Approved
0.8462 Intermediate Similarity NPD9122 Approved
0.8462 Intermediate Similarity NPD9128 Approved
0.7213 Intermediate Similarity NPD8959 Approved
0.6949 Remote Similarity NPD64 Approved
0.6949 Remote Similarity NPD9011 Approved
0.6949 Remote Similarity NPD66 Approved
0.6949 Remote Similarity NPD8960 Approved
0.6949 Remote Similarity NPD9007 Approved
0.6949 Remote Similarity NPD9009 Approved
0.6949 Remote Similarity NPD72 Approved
0.6949 Remote Similarity NPD9010 Approved
0.6949 Remote Similarity NPD65 Approved
0.6949 Remote Similarity NPD9008 Approved
0.6667 Remote Similarity NPD8598 Approved
0.6667 Remote Similarity NPD8604 Approved
0.6667 Remote Similarity NPD8605 Approved
0.6667 Remote Similarity NPD8600 Approved
0.6667 Remote Similarity NPD8961 Approved
0.6667 Remote Similarity NPD8601 Approved
0.6667 Remote Similarity NPD8603 Approved
0.6667 Remote Similarity NPD8602 Approved
0.6667 Remote Similarity NPD8599 Approved
0.6552 Remote Similarity NPD9003 Clinical (unspecified phase)
0.6552 Remote Similarity NPD9004 Approved
0.6552 Remote Similarity NPD9005 Phase 3
0.6522 Remote Similarity NPD896 Approved
0.6522 Remote Similarity NPD897 Approved
0.6522 Remote Similarity NPD898 Approved
0.6508 Remote Similarity NPD73 Approved
0.623 Remote Similarity NPD9001 Clinical (unspecified phase)
0.623 Remote Similarity NPD9002 Approved
0.6133 Remote Similarity NPD11 Approved
0.6133 Remote Similarity NPD376 Approved
0.5938 Remote Similarity NPD3728 Approved
0.5938 Remote Similarity NPD3730 Approved
0.5921 Remote Similarity NPD1453 Phase 1
0.5844 Remote Similarity NPD2689 Clinical (unspecified phase)
0.5823 Remote Similarity NPD7329 Approved
0.5738 Remote Similarity NPD2266 Phase 2
0.566 Remote Similarity NPD8857 Approved
0.566 Remote Similarity NPD900 Approved
0.5658 Remote Similarity NPD3181 Approved
0.5652 Remote Similarity NPD9120 Clinical (unspecified phase)
0.5645 Remote Similarity NPD8964 Approved
0.5634 Remote Similarity NPD7909 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