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: NPC65353

*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
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 63095.7 nM PMID[536662]
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 19952.6 nM PMID[536662]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 2238.7 nM PMID[536662]
NPT35 Others n.a. K = 8.54 mol/L/min PMID[536663]
NPT35 Others n.a. K = 8.54 /M/s PMID[536664]
NPT2 Others Unspecified Potency n.a. 61245.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 56571.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21730.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17889.5 nM PubChem BioAssay data set

☑ 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 NPC65353 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
0.8824 High Similarity NPC63354
0.8421 Intermediate Similarity NPC281043
0.8 Intermediate Similarity NPC41409
0.7949 Intermediate Similarity NPC203382
0.7692 Intermediate Similarity NPC147824
0.75 Intermediate Similarity NPC297608
0.75 Intermediate Similarity NPC250954
0.7317 Intermediate Similarity NPC159773
0.725 Intermediate Similarity NPC298413
0.7209 Intermediate Similarity NPC312547
0.7143 Intermediate Similarity NPC57923
0.7105 Intermediate Similarity NPC122676
0.7045 Intermediate Similarity NPC172042
0.697 Remote Similarity NPC3693
0.6818 Remote Similarity NPC51329
0.6809 Remote Similarity NPC15789
0.6809 Remote Similarity NPC275316
0.6765 Remote Similarity NPC166804
0.6739 Remote Similarity NPC68577
0.6667 Remote Similarity NPC110107
0.6596 Remote Similarity NPC223675
0.6596 Remote Similarity NPC250919
0.6591 Remote Similarity NPC40805
0.6585 Remote Similarity NPC226511
0.6571 Remote Similarity NPC248233
0.6571 Remote Similarity NPC143211
0.6471 Remote Similarity NPC41485
0.6471 Remote Similarity NPC32280
0.6458 Remote Similarity NPC236338
0.6389 Remote Similarity NPC317739
0.6389 Remote Similarity NPC281943
0.6389 Remote Similarity NPC20903
0.6383 Remote Similarity NPC90490
0.6364 Remote Similarity NPC23508
0.6304 Remote Similarity NPC26600
0.6304 Remote Similarity NPC47946
0.6286 Remote Similarity NPC201132
0.6286 Remote Similarity NPC127134
0.6279 Remote Similarity NPC123357
0.625 Remote Similarity NPC82446
0.625 Remote Similarity NPC297363
0.625 Remote Similarity NPC135698
0.625 Remote Similarity NPC60675
0.6216 Remote Similarity NPC323552
0.62 Remote Similarity NPC310746
0.619 Remote Similarity NPC63598
0.617 Remote Similarity NPC197467
0.6098 Remote Similarity NPC9290
0.6053 Remote Similarity NPC21374
0.6042 Remote Similarity NPC128520
0.6038 Remote Similarity NPC230296
0.6 Remote Similarity NPC22897
0.6 Remote Similarity NPC187922
0.6 Remote Similarity NPC97570
0.6 Remote Similarity NPC224651
0.6 Remote Similarity NPC98098
0.6 Remote Similarity NPC159650
0.6 Remote Similarity NPC28246
0.6 Remote Similarity NPC190649
0.5962 Remote Similarity NPC159535
0.5962 Remote Similarity NPC151761
0.5957 Remote Similarity NPC270706
0.5946 Remote Similarity NPC88135
0.5926 Remote Similarity NPC294938
0.5926 Remote Similarity NPC129150
0.5918 Remote Similarity NPC15912
0.5909 Remote Similarity NPC8270
0.5897 Remote Similarity NPC40965
0.5897 Remote Similarity NPC12904
0.5893 Remote Similarity NPC26223
0.5882 Remote Similarity NPC106531
0.5882 Remote Similarity NPC203105
0.5882 Remote Similarity NPC8187
0.5849 Remote Similarity NPC474913
0.5833 Remote Similarity NPC128280
0.5818 Remote Similarity NPC223679
0.5818 Remote Similarity NPC254095
0.58 Remote Similarity NPC27264
0.5789 Remote Similarity NPC8466
0.5789 Remote Similarity NPC127696
0.5789 Remote Similarity NPC26810
0.5778 Remote Similarity NPC221250
0.5769 Remote Similarity NPC477780
0.5769 Remote Similarity NPC477781
0.575 Remote Similarity NPC144407
0.575 Remote Similarity NPC286695
0.575 Remote Similarity NPC35371
0.575 Remote Similarity NPC108238
0.575 Remote Similarity NPC322892
0.575 Remote Similarity NPC41007
0.575 Remote Similarity NPC168714
0.575 Remote Similarity NPC178643
0.5741 Remote Similarity NPC86948
0.5741 Remote Similarity NPC150717
0.5741 Remote Similarity NPC245002
0.5714 Remote Similarity NPC308418
0.5714 Remote Similarity NPC8368
0.5714 Remote Similarity NPC302564
0.5714 Remote Similarity NPC82465
0.569 Remote Similarity NPC474774
0.569 Remote Similarity NPC473737
0.5686 Remote Similarity NPC148056
0.566 Remote Similarity NPC269615
0.5652 Remote Similarity NPC102879
0.5641 Remote Similarity NPC5934
0.5641 Remote Similarity NPC265882
0.5636 Remote Similarity NPC135863
0.5636 Remote Similarity NPC249850
0.5636 Remote Similarity NPC293437
0.5614 Remote Similarity NPC79756
0.5614 Remote Similarity NPC130953
0.5614 Remote Similarity NPC309408
0.561 Remote Similarity NPC140229
0.561 Remote Similarity NPC217161
0.561 Remote Similarity NPC310810
0.561 Remote Similarity NPC286498
0.561 Remote Similarity NPC154396
0.561 Remote Similarity NPC146507
0.56 Remote Similarity NPC234084
0.56 Remote Similarity NPC207815
0.56 Remote Similarity NPC126184
0.56 Remote Similarity NPC163345

  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 NPC65353 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
0.8108 Intermediate Similarity NPD9115 Approved
0.7045 Intermediate Similarity NPD9378 Approved
0.6389 Remote Similarity NPD8187 Phase 3
0.6286 Remote Similarity NPD8989 Approved
0.6279 Remote Similarity NPD8839 Phase 3
0.6122 Remote Similarity NPD9437 Clinical (unspecified phase)
0.6087 Remote Similarity NPD6096 Approved
0.6087 Remote Similarity NPD6097 Approved
0.6 Remote Similarity NPD8573 Approved
0.6 Remote Similarity NPD6927 Phase 3
0.5714 Remote Similarity NPD5343 Approved
0.5641 Remote Similarity NPD8856 Phase 2
0.561 Remote Similarity NPD900 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