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: NPC108238

*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
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 1095.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 24311.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 68519.9 nM PubChem BioAssay data set
NPT32 Organism Mus musculus Mus musculus Average survival (days) = 11.6 n.a. PMID[542211]
NPT32 Organism Mus musculus Mus musculus T/C = 120.0 % PMID[542211]

☑ 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 NPC108238 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
0.9 High Similarity NPC180423
0.8333 Intermediate Similarity NPC143211
0.8 Intermediate Similarity NPC166804
0.7879 Intermediate Similarity NPC12904
0.7667 Intermediate Similarity NPC41485
0.7667 Intermediate Similarity NPC28246
0.7667 Intermediate Similarity NPC3693
0.7667 Intermediate Similarity NPC32280
0.7647 Intermediate Similarity NPC41007
0.7647 Intermediate Similarity NPC178643
0.7647 Intermediate Similarity NPC35371
0.7647 Intermediate Similarity NPC286695
0.7647 Intermediate Similarity NPC168714
0.7576 Intermediate Similarity NPC21374
0.75 Intermediate Similarity NPC234005
0.7429 Intermediate Similarity NPC154396
0.7333 Intermediate Similarity NPC110107
0.7273 Intermediate Similarity NPC127696
0.7188 Intermediate Similarity NPC248233
0.7188 Intermediate Similarity NPC283626
0.7143 Intermediate Similarity NPC322892
0.7059 Intermediate Similarity NPC198126
0.7059 Intermediate Similarity NPC265882
0.7027 Intermediate Similarity NPC154642
0.7027 Intermediate Similarity NPC80641
0.7027 Intermediate Similarity NPC80396
0.7027 Intermediate Similarity NPC321699
0.7 Intermediate Similarity NPC203105
0.7 Intermediate Similarity NPC23508
0.7 Intermediate Similarity NPC8187
0.697 Remote Similarity NPC281943
0.697 Remote Similarity NPC236709
0.697 Remote Similarity NPC317739
0.6944 Remote Similarity NPC140229
0.6944 Remote Similarity NPC57499
0.6923 Remote Similarity NPC81263
0.6875 Remote Similarity NPC201132
0.6875 Remote Similarity NPC211250
0.6875 Remote Similarity NPC127134
0.6857 Remote Similarity NPC281883
0.6857 Remote Similarity NPC40965
0.6842 Remote Similarity NPC14608
0.6757 Remote Similarity NPC316685
0.6757 Remote Similarity NPC155872
0.6667 Remote Similarity NPC99700
0.6667 Remote Similarity NPC217218
0.6585 Remote Similarity NPC53541
0.6571 Remote Similarity NPC302611
0.6571 Remote Similarity NPC5934
0.65 Remote Similarity NPC94368
0.65 Remote Similarity NPC80234
0.6486 Remote Similarity NPC286498
0.6471 Remote Similarity NPC55956
0.6471 Remote Similarity NPC88135
0.6364 Remote Similarity NPC149209
0.6341 Remote Similarity NPC149299
0.6341 Remote Similarity NPC40597
0.6341 Remote Similarity NPC256163
0.6341 Remote Similarity NPC250028
0.6316 Remote Similarity NPC289344
0.6316 Remote Similarity NPC223374
0.6316 Remote Similarity NPC86545
0.6316 Remote Similarity NPC196442
0.6316 Remote Similarity NPC301398
0.6286 Remote Similarity NPC248139
0.6286 Remote Similarity NPC312003
0.6286 Remote Similarity NPC232172
0.625 Remote Similarity NPC8368
0.6136 Remote Similarity NPC273545
0.6098 Remote Similarity NPC31551
0.6098 Remote Similarity NPC223249
0.6098 Remote Similarity NPC219536
0.6053 Remote Similarity NPC7814
0.6047 Remote Similarity NPC236579
0.6047 Remote Similarity NPC325102
0.6047 Remote Similarity NPC203531
0.6047 Remote Similarity NPC176500
0.6 Remote Similarity NPC128996
0.6 Remote Similarity NPC308301
0.6 Remote Similarity NPC37493
0.6 Remote Similarity NPC63182
0.6 Remote Similarity NPC282440
0.6 Remote Similarity NPC105329
0.6 Remote Similarity NPC145045
0.6 Remote Similarity NPC206924
0.6 Remote Similarity NPC52700
0.5952 Remote Similarity NPC165533
0.5938 Remote Similarity NPC208021
0.5897 Remote Similarity NPC191084
0.5897 Remote Similarity NPC250870
0.5897 Remote Similarity NPC168052
0.587 Remote Similarity NPC249754
0.5854 Remote Similarity NPC316546
0.5854 Remote Similarity NPC305660
0.5854 Remote Similarity NPC201622
0.5854 Remote Similarity NPC22903
0.5854 Remote Similarity NPC54980
0.5833 Remote Similarity NPC122768
0.5833 Remote Similarity NPC61066
0.5833 Remote Similarity NPC174368
0.5833 Remote Similarity NPC104195
0.5833 Remote Similarity NPC151140
0.5814 Remote Similarity NPC97444
0.5814 Remote Similarity NPC100742
0.5814 Remote Similarity NPC121018
0.5814 Remote Similarity NPC192402
0.5814 Remote Similarity NPC35661
0.5814 Remote Similarity NPC159773
0.5814 Remote Similarity NPC19044
0.5814 Remote Similarity NPC24751
0.5806 Remote Similarity NPC61373
0.5778 Remote Similarity NPC287231
0.5778 Remote Similarity NPC47363
0.5769 Remote Similarity NPC198377
0.575 Remote Similarity NPC5505
0.575 Remote Similarity NPC65353
0.575 Remote Similarity NPC24967
0.575 Remote Similarity NPC103612
0.575 Remote Similarity NPC1037
0.5667 Remote Similarity NPC137050
0.5652 Remote Similarity NPC172042
0.5641 Remote Similarity NPC63354
0.5625 Remote Similarity NPC37479
0.561 Remote Similarity NPC317945
0.561 Remote Similarity NPC321569

  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 NPC108238 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
0.9677 High Similarity NPD900 Approved
0.7667 Intermediate Similarity NPD8591 Approved
0.7667 Intermediate Similarity NPD8592 Approved
0.7317 Intermediate Similarity NPD377 Approved
0.7059 Intermediate Similarity NPD8618 Approved
0.6977 Remote Similarity NPD1459 Approved
0.6977 Remote Similarity NPD1458 Approved
0.697 Remote Similarity NPD8593 Approved
0.697 Remote Similarity NPD8594 Approved
0.6875 Remote Similarity NPD8989 Approved
0.6857 Remote Similarity NPD9636 Phase 2
0.6765 Remote Similarity NPD8617 Approved
0.6765 Remote Similarity NPD8619 Approved
0.6667 Remote Similarity NPD8616 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8615 Phase 2
0.6571 Remote Similarity NPD8856 Phase 2
0.6389 Remote Similarity NPD8595 Approved
0.6286 Remote Similarity NPD62 Approved
0.6176 Remote Similarity NPD8990 Clinical (unspecified phase)
0.6053 Remote Similarity NPD8857 Approved
0.5897 Remote Similarity NPD8596 Approved
0.5814 Remote Similarity NPD8604 Approved
0.5814 Remote Similarity NPD8603 Approved
0.5814 Remote Similarity NPD8605 Approved
0.5814 Remote Similarity NPD8600 Approved
0.5814 Remote Similarity NPD8602 Approved
0.5814 Remote Similarity NPD8599 Approved
0.5814 Remote Similarity NPD8601 Approved
0.5814 Remote Similarity NPD8598 Approved
0.5778 Remote Similarity NPD6097 Approved
0.5778 Remote Similarity NPD2699 Approved
0.5778 Remote Similarity NPD6096 Approved
0.575 Remote Similarity NPD8597 Approved
0.5745 Remote Similarity NPD2266 Phase 2
0.5745 Remote Similarity NPD6125 Clinical (unspecified phase)
0.5714 Remote Similarity NPD106 Approved
0.5667 Remote Similarity NPD8200 Phase 2
0.566 Remote Similarity NPD4279 Approved
0.561 Remote Similarity NPD9131 Discovery

  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