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: NPC22627

*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
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 54941 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency n.a. 54941 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 48966.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 76958.8 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency n.a. 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 43641.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 48557.7 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 NPC22627 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
0.8088 Intermediate Similarity NPC5324
0.7937 Intermediate Similarity NPC469807
0.7662 Intermediate Similarity NPC125549
0.7391 Intermediate Similarity NPC36440
0.7375 Intermediate Similarity NPC148231
0.7288 Intermediate Similarity NPC11150
0.7273 Intermediate Similarity NPC114327
0.7273 Intermediate Similarity NPC36357
0.7222 Intermediate Similarity NPC105991
0.7143 Intermediate Similarity NPC8981
0.7059 Intermediate Similarity NPC246588
0.7051 Intermediate Similarity NPC195713
0.7042 Intermediate Similarity NPC52330
0.6957 Remote Similarity NPC200745
0.6957 Remote Similarity NPC22786
0.6857 Remote Similarity NPC113670
0.6818 Remote Similarity NPC149436
0.6812 Remote Similarity NPC45255
0.68 Remote Similarity NPC212463
0.6795 Remote Similarity NPC67863
0.6761 Remote Similarity NPC291066
0.6716 Remote Similarity NPC269586
0.6716 Remote Similarity NPC198841
0.6714 Remote Similarity NPC71009
0.6618 Remote Similarity NPC300345
0.6618 Remote Similarity NPC65873
0.6618 Remote Similarity NPC120441
0.6618 Remote Similarity NPC212114
0.6582 Remote Similarity NPC299367
0.6575 Remote Similarity NPC267443
0.6567 Remote Similarity NPC277704
0.6538 Remote Similarity NPC35599
0.6533 Remote Similarity NPC470795
0.6522 Remote Similarity NPC8235
0.6447 Remote Similarity NPC470796
0.6429 Remote Similarity NPC169110
0.6429 Remote Similarity NPC147062
0.64 Remote Similarity NPC246822
0.64 Remote Similarity NPC213570
0.64 Remote Similarity NPC139416
0.64 Remote Similarity NPC473206
0.6338 Remote Similarity NPC310758
0.6338 Remote Similarity NPC150196
0.6338 Remote Similarity NPC54368
0.6338 Remote Similarity NPC238023
0.6338 Remote Similarity NPC248705
0.6338 Remote Similarity NPC135924
0.6338 Remote Similarity NPC210849
0.6329 Remote Similarity NPC302129
0.6324 Remote Similarity NPC56072
0.6316 Remote Similarity NPC251490
0.6316 Remote Similarity NPC72670
0.6316 Remote Similarity NPC263385
0.6286 Remote Similarity NPC64270
0.625 Remote Similarity NPC66517
0.625 Remote Similarity NPC29680
0.6234 Remote Similarity NPC1008
0.6234 Remote Similarity NPC87099
0.6234 Remote Similarity NPC280135
0.6234 Remote Similarity NPC193578
0.6234 Remote Similarity NPC39799
0.6234 Remote Similarity NPC135433
0.6234 Remote Similarity NPC226999
0.6234 Remote Similarity NPC158028
0.619 Remote Similarity NPC472169
0.6164 Remote Similarity NPC21211
0.6164 Remote Similarity NPC88566
0.6154 Remote Similarity NPC1901
0.6146 Remote Similarity NPC328877
0.6081 Remote Similarity NPC198023
0.6081 Remote Similarity NPC155172
0.6081 Remote Similarity NPC32312
0.6076 Remote Similarity NPC258492
0.6076 Remote Similarity NPC96835
0.6056 Remote Similarity NPC119076
0.6056 Remote Similarity NPC18259
0.6053 Remote Similarity NPC181786
0.6 Remote Similarity NPC178527
0.6 Remote Similarity NPC307163
0.6 Remote Similarity NPC307195
0.5972 Remote Similarity NPC147578
0.5955 Remote Similarity NPC2751
0.5952 Remote Similarity NPC471376
0.5949 Remote Similarity NPC244738
0.5949 Remote Similarity NPC54269
0.5946 Remote Similarity NPC50266
0.5946 Remote Similarity NPC45756
0.593 Remote Similarity NPC470794
0.5921 Remote Similarity NPC6107
0.5914 Remote Similarity NPC175376
0.589 Remote Similarity NPC200624
0.589 Remote Similarity NPC134584
0.5867 Remote Similarity NPC264470
0.5854 Remote Similarity NPC9796
0.5854 Remote Similarity NPC179726
0.5844 Remote Similarity NPC82770
0.5844 Remote Similarity NPC78954
0.5844 Remote Similarity NPC311343
0.5844 Remote Similarity NPC239931
0.5814 Remote Similarity NPC471895
0.5789 Remote Similarity NPC113837
0.5789 Remote Similarity NPC289915
0.5783 Remote Similarity NPC245896
0.5783 Remote Similarity NPC66270
0.5783 Remote Similarity NPC255345
0.5769 Remote Similarity NPC169222
0.5769 Remote Similarity NPC98880
0.5769 Remote Similarity NPC16190
0.5769 Remote Similarity NPC235059
0.5729 Remote Similarity NPC275104
0.5714 Remote Similarity NPC151405
0.5714 Remote Similarity NPC139901
0.5714 Remote Similarity NPC159661
0.5714 Remote Similarity NPC272260
0.5714 Remote Similarity NPC166487
0.5696 Remote Similarity NPC95289
0.5696 Remote Similarity NPC229235
0.5679 Remote Similarity NPC299134
0.5663 Remote Similarity NPC249018
0.5663 Remote Similarity NPC3190
0.5647 Remote Similarity NPC50063
0.5647 Remote Similarity NPC475289
0.5647 Remote Similarity NPC475573
0.5647 Remote Similarity NPC184030
0.5647 Remote Similarity NPC164449
0.5647 Remote Similarity NPC71664
0.5647 Remote Similarity NPC95868
0.5647 Remote Similarity NPC315216
0.5641 Remote Similarity NPC22760
0.5625 Remote Similarity NPC155429
0.5625 Remote Similarity NPC326200
0.5625 Remote Similarity NPC208302
0.5625 Remote Similarity NPC74458
0.5612 Remote Similarity NPC24122
0.5612 Remote Similarity NPC472171
0.5612 Remote Similarity NPC173019

  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 NPC22627 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
0.7024 Intermediate Similarity NPD4728 Approved
0.6905 Remote Similarity NPD913 Clinical (unspecified phase)
0.6857 Remote Similarity NPD675 Discontinued
0.6824 Remote Similarity NPD2811 Clinical (unspecified phase)
0.6629 Remote Similarity NPD3458 Approved
0.6629 Remote Similarity NPD3456 Approved
0.6629 Remote Similarity NPD3457 Approved
0.6591 Remote Similarity NPD912 Approved
0.6585 Remote Similarity NPD9303 Approved
0.6556 Remote Similarity NPD716 Approved
0.6463 Remote Similarity NPD9302 Approved
0.6444 Remote Similarity NPD3832 Clinical (unspecified phase)
0.6413 Remote Similarity NPD4008 Approved
0.6413 Remote Similarity NPD4007 Approved
0.6386 Remote Similarity NPD423 Phase 3
0.6344 Remote Similarity NPD6354 Discontinued
0.6322 Remote Similarity NPD1629 Approved
0.6322 Remote Similarity NPD1628 Approved
0.6308 Remote Similarity NPD9072 Clinical (unspecified phase)
0.618 Remote Similarity NPD1007 Discontinued
0.6146 Remote Similarity NPD2980 Phase 2
0.6082 Remote Similarity NPD2834 Approved
0.6082 Remote Similarity NPD2833 Approved
0.6081 Remote Similarity NPD173 Clinical (unspecified phase)
0.6022 Remote Similarity NPD1672 Phase 2
0.5979 Remote Similarity NPD2795 Clinical (unspecified phase)
0.5949 Remote Similarity NPD9728 Phase 1
0.5914 Remote Similarity NPD5206 Clinical (unspecified phase)
0.5895 Remote Similarity NPD1796 Phase 3
0.5876 Remote Similarity NPD744 Clinical (unspecified phase)
0.5859 Remote Similarity NPD3459 Approved
0.5854 Remote Similarity NPD4144 Approved
0.5854 Remote Similarity NPD4147 Approved
0.5842 Remote Similarity NPD2522 Approved
0.5842 Remote Similarity NPD2520 Approved
0.5842 Remote Similarity NPD916 Discontinued
0.5842 Remote Similarity NPD2298 Clinical (unspecified phase)
0.5833 Remote Similarity NPD1795 Discontinued
0.5769 Remote Similarity NPD9497 Clinical (unspecified phase)
0.5728 Remote Similarity NPD3036 Approved
0.5728 Remote Similarity NPD3010 Approved
0.5728 Remote Similarity NPD4991 Discontinued
0.5728 Remote Similarity NPD3565 Approved
0.5728 Remote Similarity NPD2519 Approved
0.5728 Remote Similarity NPD3566 Approved
0.5728 Remote Similarity NPD3009 Approved
0.5728 Remote Similarity NPD2518 Approved
0.5728 Remote Similarity NPD2521 Approved
0.5714 Remote Similarity NPD1475 Approved
0.5714 Remote Similarity NPD1387 Phase 1
0.5673 Remote Similarity NPD5662 Approved
0.5673 Remote Similarity NPD5661 Approved
0.5647 Remote Similarity NPD3981 Approved
0.5647 Remote Similarity NPD1617 Discontinued
0.5647 Remote Similarity NPD3979 Approved
0.5647 Remote Similarity NPD1507 Clinical (unspecified phase)
0.5647 Remote Similarity NPD3904 Approved
0.5647 Remote Similarity NPD3903 Approved
0.5644 Remote Similarity NPD445 Discontinued
0.5625 Remote Similarity NPD294 Approved
0.5625 Remote Similarity NPD292 Approved
0.5619 Remote Similarity NPD1311 Approved
0.5618 Remote Similarity NPD1697 Approved
0.5612 Remote Similarity NPD1386 Phase 1

  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