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: NPC315744

*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
NPT21850 CELL-LINE COS-7 Chlorocebus aethiops Ratio = 2.94 n.a. PMID[449422]

☑ 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 NPC315744 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
0.8788 High Similarity NPC55274
0.8169 Intermediate Similarity NPC37681
0.7778 Intermediate Similarity NPC254541
0.7778 Intermediate Similarity NPC320598
0.7619 Intermediate Similarity NPC176164
0.7619 Intermediate Similarity NPC189301
0.7188 Intermediate Similarity NPC278209
0.697 Remote Similarity NPC321536
0.697 Remote Similarity NPC327748
0.697 Remote Similarity NPC317143
0.697 Remote Similarity NPC321468
0.697 Remote Similarity NPC316826
0.6866 Remote Similarity NPC329564
0.6866 Remote Similarity NPC327170
0.6769 Remote Similarity NPC38463
0.6719 Remote Similarity NPC321118
0.6719 Remote Similarity NPC316889
0.6667 Remote Similarity NPC318260
0.6667 Remote Similarity NPC297220
0.6667 Remote Similarity NPC317147
0.6618 Remote Similarity NPC143722
0.6613 Remote Similarity NPC112890
0.6613 Remote Similarity NPC316231
0.6613 Remote Similarity NPC324825
0.6562 Remote Similarity NPC190184
0.6562 Remote Similarity NPC197087
0.6533 Remote Similarity NPC315897
0.6515 Remote Similarity NPC325985
0.6479 Remote Similarity NPC278881
0.6471 Remote Similarity NPC64250
0.6471 Remote Similarity NPC476537
0.6471 Remote Similarity NPC276928
0.6471 Remote Similarity NPC216415
0.6471 Remote Similarity NPC268927
0.6452 Remote Similarity NPC153370
0.64 Remote Similarity NPC328457
0.6389 Remote Similarity NPC470108
0.6364 Remote Similarity NPC322573
0.6364 Remote Similarity NPC327831
0.6351 Remote Similarity NPC472579
0.6338 Remote Similarity NPC57420
0.6333 Remote Similarity NPC198301
0.6301 Remote Similarity NPC470109
0.6286 Remote Similarity NPC314510
0.625 Remote Similarity NPC329181
0.625 Remote Similarity NPC325597
0.625 Remote Similarity NPC319110
0.625 Remote Similarity NPC174304
0.623 Remote Similarity NPC118459
0.623 Remote Similarity NPC327698
0.6216 Remote Similarity NPC470110
0.6216 Remote Similarity NPC319046
0.619 Remote Similarity NPC93081
0.619 Remote Similarity NPC140872
0.6143 Remote Similarity NPC321419
0.6133 Remote Similarity NPC133183
0.6133 Remote Similarity NPC126779
0.6111 Remote Similarity NPC289691
0.6098 Remote Similarity NPC314466
0.6094 Remote Similarity NPC328378
0.6087 Remote Similarity NPC11433
0.6087 Remote Similarity NPC245346
0.6087 Remote Similarity NPC302003
0.6056 Remote Similarity NPC477644
0.6 Remote Similarity NPC327239
0.6 Remote Similarity NPC107224
0.6 Remote Similarity NPC319175
0.5972 Remote Similarity NPC327252
0.597 Remote Similarity NPC279661
0.597 Remote Similarity NPC183845
0.5921 Remote Similarity NPC322274
0.5915 Remote Similarity NPC177191
0.5909 Remote Similarity NPC322946
0.589 Remote Similarity NPC226453
0.589 Remote Similarity NPC103130
0.5846 Remote Similarity NPC226027
0.5846 Remote Similarity NPC84636
0.5846 Remote Similarity NPC62045
0.5846 Remote Similarity NPC174246
0.5846 Remote Similarity NPC43204
0.5846 Remote Similarity NPC245027
0.5846 Remote Similarity NPC162620
0.5844 Remote Similarity NPC478256
0.5833 Remote Similarity NPC53858
0.5833 Remote Similarity NPC118429
0.5833 Remote Similarity NPC84128
0.5833 Remote Similarity NPC121517
0.5833 Remote Similarity NPC326992
0.5833 Remote Similarity NPC168375
0.5821 Remote Similarity NPC329495
0.5811 Remote Similarity NPC41429
0.5806 Remote Similarity NPC323974
0.5806 Remote Similarity NPC43264
0.5789 Remote Similarity NPC81647
0.5758 Remote Similarity NPC50457
0.575 Remote Similarity NPC327272
0.5733 Remote Similarity NPC327985
0.5733 Remote Similarity NPC325534
0.5714 Remote Similarity NPC15864
0.5714 Remote Similarity NPC329263
0.5696 Remote Similarity NPC185084
0.5694 Remote Similarity NPC68974
0.5676 Remote Similarity NPC145658
0.5672 Remote Similarity NPC200550
0.5672 Remote Similarity NPC155156
0.5658 Remote Similarity NPC221764
0.5658 Remote Similarity NPC196359
0.5658 Remote Similarity NPC78312
0.5658 Remote Similarity NPC135539
0.5645 Remote Similarity NPC291186
0.5645 Remote Similarity NPC167986
0.5625 Remote Similarity NPC43219
0.5625 Remote Similarity NPC476248
0.5625 Remote Similarity NPC320221
0.5616 Remote Similarity NPC322206
0.5606 Remote Similarity NPC80350
0.56 Remote Similarity NPC472609

  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 NPC315744 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
0.6901 Remote Similarity NPD9451 Clinical (unspecified phase)
0.6818 Remote Similarity NPD9433 Approved
0.6761 Remote Similarity NPD1429 Clinical (unspecified phase)
0.6757 Remote Similarity NPD6944 Clinical (unspecified phase)
0.6613 Remote Similarity NPD9044 Approved
0.6613 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6562 Remote Similarity NPD8785 Approved
0.6533 Remote Similarity NPD1825 Clinical (unspecified phase)
0.6452 Remote Similarity NPD8614 Approved
0.6341 Remote Similarity NPD4829 Discontinued
0.6301 Remote Similarity NPD886 Clinical (unspecified phase)
0.625 Remote Similarity NPD348 Approved
0.6234 Remote Similarity NPD366 Approved
0.6216 Remote Similarity NPD4241 Registered
0.6216 Remote Similarity NPD337 Discontinued
0.619 Remote Similarity NPD8809 Approved
0.619 Remote Similarity NPD8808 Approved
0.6184 Remote Similarity NPD2262 Clinical (unspecified phase)
0.6133 Remote Similarity NPD4242 Approved
0.6104 Remote Similarity NPD1147 Phase 2
0.6087 Remote Similarity NPD8865 Approved
0.6081 Remote Similarity NPD9232 Phase 2
0.6081 Remote Similarity NPD9233 Phase 3
0.6081 Remote Similarity NPD9231 Phase 3
0.6071 Remote Similarity NPD3733 Clinical (unspecified phase)
0.6056 Remote Similarity NPD574 Approved
0.5972 Remote Similarity NPD575 Clinical (unspecified phase)
0.5955 Remote Similarity NPD4261 Phase 1
0.5909 Remote Similarity NPD9441 Phase 2
0.589 Remote Similarity NPD9046 Phase 3
0.589 Remote Similarity NPD9048 Approved
0.589 Remote Similarity NPD9047 Approved
0.589 Remote Similarity NPD9045 Approved
0.5846 Remote Similarity NPD9018 Approved
0.5846 Remote Similarity NPD9017 Approved
0.5833 Remote Similarity NPD9014 Approved
0.5806 Remote Similarity NPD9019 Approved
0.5753 Remote Similarity NPD9676 Phase 3
0.5738 Remote Similarity NPD9227 Discontinued
0.5733 Remote Similarity NPD8952 Approved
0.5714 Remote Similarity NPD3724 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6699 Clinical (unspecified phase)
0.5694 Remote Similarity NPD1155 Discontinued
0.5692 Remote Similarity NPD362 Phase 1
0.5658 Remote Similarity NPD2263 Discontinued
0.5658 Remote Similarity NPD8868 Approved
0.5645 Remote Similarity NPD8804 Approved
0.5645 Remote Similarity NPD8805 Approved
0.5606 Remote Similarity NPD2265 Approved
0.5606 Remote Similarity NPD2264 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