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: NPC148424

*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. 54941 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 233000.0 nM PMID[478584]
NPT2 Others Unspecified Potency n.a. 30895.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 68589.6 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. 43641.2 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 NPC148424 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
0.9286 High Similarity NPC477750
0.9286 High Similarity NPC477755
0.9286 High Similarity NPC477757
0.9286 High Similarity NPC477753
0.9286 High Similarity NPC477763
0.9286 High Similarity NPC477762
0.9091 High Similarity NPC472025
0.9038 High Similarity NPC233726
0.9038 High Similarity NPC23134
0.9038 High Similarity NPC124963
0.8679 High Similarity NPC326533
0.8667 High Similarity NPC471761
0.8667 High Similarity NPC471760
0.8667 High Similarity NPC190418
0.8654 High Similarity NPC299781
0.8654 High Similarity NPC157193
0.8654 High Similarity NPC42503
0.8654 High Similarity NPC282143
0.8621 High Similarity NPC472026
0.8545 High Similarity NPC303727
0.8525 High Similarity NPC477752
0.8525 High Similarity NPC477756
0.8525 High Similarity NPC477764
0.8525 High Similarity NPC477751
0.8462 Intermediate Similarity NPC14144
0.8387 Intermediate Similarity NPC477758
0.8387 Intermediate Similarity NPC477761
0.8387 Intermediate Similarity NPC477760
0.8387 Intermediate Similarity NPC477759
0.8387 Intermediate Similarity NPC206601
0.8387 Intermediate Similarity NPC477754
0.8364 Intermediate Similarity NPC157514
0.8364 Intermediate Similarity NPC323361
0.8364 Intermediate Similarity NPC58629
0.8364 Intermediate Similarity NPC246558
0.8364 Intermediate Similarity NPC242073
0.8364 Intermediate Similarity NPC67660
0.8364 Intermediate Similarity NPC130683
0.8364 Intermediate Similarity NPC165198
0.8364 Intermediate Similarity NPC107914
0.8364 Intermediate Similarity NPC269166
0.8364 Intermediate Similarity NPC89145
0.8364 Intermediate Similarity NPC145112
0.8276 Intermediate Similarity NPC34877
0.8276 Intermediate Similarity NPC290179
0.8276 Intermediate Similarity NPC317023
0.8269 Intermediate Similarity NPC277475
0.8269 Intermediate Similarity NPC321087
0.8254 Intermediate Similarity NPC97736
0.8254 Intermediate Similarity NPC50228
0.8254 Intermediate Similarity NPC67099
0.8148 Intermediate Similarity NPC323574
0.8125 Intermediate Similarity NPC211428
0.8125 Intermediate Similarity NPC285003
0.8125 Intermediate Similarity NPC241265
0.8103 Intermediate Similarity NPC219040
0.8077 Intermediate Similarity NPC92246
0.8077 Intermediate Similarity NPC289758
0.8077 Intermediate Similarity NPC21209
0.8077 Intermediate Similarity NPC285364
0.8077 Intermediate Similarity NPC165846
0.8077 Intermediate Similarity NPC255377
0.8077 Intermediate Similarity NPC199857
0.8077 Intermediate Similarity NPC69445
0.8077 Intermediate Similarity NPC176017
0.8077 Intermediate Similarity NPC73906
0.8033 Intermediate Similarity NPC325773
0.8 Intermediate Similarity NPC53760
0.8 Intermediate Similarity NPC52268
0.7966 Intermediate Similarity NPC320032
0.7966 Intermediate Similarity NPC322855
0.7963 Intermediate Similarity NPC82512
0.7879 Intermediate Similarity NPC185419
0.7879 Intermediate Similarity NPC184550
0.7833 Intermediate Similarity NPC143326
0.7778 Intermediate Similarity NPC12040
0.7778 Intermediate Similarity NPC76881
0.7761 Intermediate Similarity NPC225748
0.7761 Intermediate Similarity NPC308096
0.7761 Intermediate Similarity NPC163812
0.7761 Intermediate Similarity NPC169085
0.7761 Intermediate Similarity NPC291228
0.7761 Intermediate Similarity NPC206823
0.7761 Intermediate Similarity NPC39266
0.7761 Intermediate Similarity NPC9763
0.7742 Intermediate Similarity NPC277570
0.7705 Intermediate Similarity NPC155457
0.7692 Intermediate Similarity NPC320240
0.7692 Intermediate Similarity NPC70756
0.7647 Intermediate Similarity NPC308489
0.7619 Intermediate Similarity NPC6848
0.7593 Intermediate Similarity NPC230789
0.7593 Intermediate Similarity NPC252918
0.75 Intermediate Similarity NPC291502
0.75 Intermediate Similarity NPC317182
0.75 Intermediate Similarity NPC213159
0.75 Intermediate Similarity NPC55652
0.75 Intermediate Similarity NPC86191
0.75 Intermediate Similarity NPC134252
0.75 Intermediate Similarity NPC147292
0.75 Intermediate Similarity NPC298699
0.7463 Intermediate Similarity NPC474078
0.7463 Intermediate Similarity NPC471879
0.7429 Intermediate Similarity NPC477350
0.7424 Intermediate Similarity NPC250619
0.7391 Intermediate Similarity NPC166250
0.7344 Intermediate Similarity NPC13143
0.7344 Intermediate Similarity NPC31496
0.7344 Intermediate Similarity NPC294813
0.7324 Intermediate Similarity NPC476782
0.7324 Intermediate Similarity NPC188793
0.7324 Intermediate Similarity NPC476781
0.7324 Intermediate Similarity NPC476783
0.7324 Intermediate Similarity NPC216883
0.7273 Intermediate Similarity NPC179823
0.7222 Intermediate Similarity NPC109887
0.7222 Intermediate Similarity NPC477329
0.7222 Intermediate Similarity NPC281563
0.7222 Intermediate Similarity NPC477326
0.7222 Intermediate Similarity NPC477320
0.7222 Intermediate Similarity NPC477330
0.7222 Intermediate Similarity NPC177343
0.7222 Intermediate Similarity NPC477325
0.7222 Intermediate Similarity NPC475425
0.7222 Intermediate Similarity NPC477328
0.7222 Intermediate Similarity NPC146380
0.7222 Intermediate Similarity NPC113745
0.7222 Intermediate Similarity NPC477323
0.7222 Intermediate Similarity NPC272841
0.7188 Intermediate Similarity NPC268243
0.7183 Intermediate Similarity NPC279575
0.7143 Intermediate Similarity NPC138273
0.7123 Intermediate Similarity NPC22742
0.7123 Intermediate Similarity NPC146992
0.7123 Intermediate Similarity NPC477346
0.7123 Intermediate Similarity NPC477344
0.7123 Intermediate Similarity NPC158302
0.7123 Intermediate Similarity NPC294748
0.7123 Intermediate Similarity NPC85759
0.7119 Intermediate Similarity NPC317626
0.7119 Intermediate Similarity NPC314821
0.7119 Intermediate Similarity NPC317501
0.7115 Intermediate Similarity NPC266553
0.7037 Intermediate Similarity NPC29721
0.7027 Intermediate Similarity NPC267592
0.7 Intermediate Similarity NPC470660
0.7 Intermediate Similarity NPC470659
0.7 Intermediate Similarity NPC289979
0.6984 Remote Similarity NPC174485
0.6935 Remote Similarity NPC322148
0.6933 Remote Similarity NPC184915
0.6933 Remote Similarity NPC16090
0.6933 Remote Similarity NPC472205
0.6933 Remote Similarity NPC477331
0.6933 Remote Similarity NPC169345
0.6933 Remote Similarity NPC475667
0.6933 Remote Similarity NPC475270
0.6933 Remote Similarity NPC472203
0.6933 Remote Similarity NPC297768
0.6933 Remote Similarity NPC477317
0.6933 Remote Similarity NPC44782
0.6933 Remote Similarity NPC126685
0.6933 Remote Similarity NPC476087
0.6933 Remote Similarity NPC475327
0.6933 Remote Similarity NPC472202
0.6933 Remote Similarity NPC472200
0.6933 Remote Similarity NPC216941
0.6933 Remote Similarity NPC173328
0.6933 Remote Similarity NPC224953
0.6933 Remote Similarity NPC143421
0.6933 Remote Similarity NPC238056
0.6933 Remote Similarity NPC89843
0.6933 Remote Similarity NPC269318
0.6933 Remote Similarity NPC472204
0.6933 Remote Similarity NPC477318
0.6933 Remote Similarity NPC21693
0.6933 Remote Similarity NPC259294
0.6933 Remote Similarity NPC119583
0.6933 Remote Similarity NPC472201
0.6933 Remote Similarity NPC27289
0.6933 Remote Similarity NPC183888
0.6933 Remote Similarity NPC477319
0.6933 Remote Similarity NPC477347
0.6933 Remote Similarity NPC236649
0.6933 Remote Similarity NPC290012
0.6933 Remote Similarity NPC123204
0.6933 Remote Similarity NPC186992
0.6933 Remote Similarity NPC115013
0.6933 Remote Similarity NPC307400
0.6909 Remote Similarity NPC62014
0.6892 Remote Similarity NPC170595
0.6852 Remote Similarity NPC320189
0.6842 Remote Similarity NPC475849
0.68 Remote Similarity NPC471420
0.68 Remote Similarity NPC100697
0.6792 Remote Similarity NPC152008
0.6765 Remote Similarity NPC32148
0.6761 Remote Similarity NPC248427
0.6753 Remote Similarity NPC473500
0.6753 Remote Similarity NPC472352

  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 NPC148424 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
0.8868 High Similarity NPD2269 Approved
0.8679 High Similarity NPD905 Approved
0.8679 High Similarity NPD904 Phase 3
0.8571 High Similarity NPD2267 Suspended
0.8364 Intermediate Similarity NPD891 Phase 3
0.8364 Intermediate Similarity NPD893 Approved
0.8364 Intermediate Similarity NPD890 Clinical (unspecified phase)
0.8364 Intermediate Similarity NPD887 Approved
0.8364 Intermediate Similarity NPD892 Phase 3
0.8364 Intermediate Similarity NPD889 Approved
0.8364 Intermediate Similarity NPD895 Approved
0.8364 Intermediate Similarity NPD888 Phase 3
0.8364 Intermediate Similarity NPD894 Approved
0.8077 Intermediate Similarity NPD8997 Approved
0.8077 Intermediate Similarity NPD8998 Phase 2
0.8077 Intermediate Similarity NPD8999 Phase 3
0.8077 Intermediate Similarity NPD9000 Phase 3
0.8077 Intermediate Similarity NPD8993 Phase 1
0.8 Intermediate Similarity NPD6123 Approved
0.7778 Intermediate Similarity NPD8966 Approved
0.7778 Intermediate Similarity NPD8965 Approved
0.7586 Intermediate Similarity NPD7346 Approved
0.75 Intermediate Similarity NPD8788 Approved
0.7206 Intermediate Similarity NPD7532 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD847 Phase 1
0.7119 Intermediate Similarity NPD9036 Phase 3
0.7119 Intermediate Similarity NPD9035 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD9006 Approved
0.6935 Remote Similarity NPD369 Approved
0.6818 Remote Similarity NPD1457 Discontinued
0.6792 Remote Similarity NPD7536 Approved
0.6765 Remote Similarity NPD896 Approved
0.6765 Remote Similarity NPD898 Approved
0.6765 Remote Similarity NPD897 Approved
0.6761 Remote Similarity NPD3181 Approved
0.6721 Remote Similarity NPD3728 Approved
0.6721 Remote Similarity NPD3730 Approved
0.6607 Remote Similarity NPD9219 Approved
0.6607 Remote Similarity NPD9218 Clinical (unspecified phase)
0.6491 Remote Similarity NPD8994 Approved
0.6447 Remote Similarity NPD7329 Approved
0.6438 Remote Similarity NPD1811 Approved
0.6438 Remote Similarity NPD1810 Approved
0.6349 Remote Similarity NPD885 Approved
0.6349 Remote Similarity NPD884 Clinical (unspecified phase)
0.625 Remote Similarity NPD8958 Phase 2
0.625 Remote Similarity NPD8957 Approved
0.619 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6176 Remote Similarity NPD8961 Approved
0.6154 Remote Similarity NPD9052 Approved
0.6154 Remote Similarity NPD9053 Approved
0.6154 Remote Similarity NPD9051 Approved
0.6129 Remote Similarity NPD9050 Approved
0.6129 Remote Similarity NPD9049 Discontinued
0.6111 Remote Similarity NPD9445 Approved
0.6087 Remote Similarity NPD371 Approved
0.6047 Remote Similarity NPD8171 Discontinued
0.6027 Remote Similarity NPD2686 Approved
0.6027 Remote Similarity NPD2254 Approved
0.6027 Remote Similarity NPD2687 Approved
0.5968 Remote Similarity NPD1399 Approved
0.5968 Remote Similarity NPD1400 Approved
0.5915 Remote Similarity NPD9032 Approved
0.5915 Remote Similarity NPD9030 Approved
0.5915 Remote Similarity NPD9033 Approved
0.5915 Remote Similarity NPD9031 Approved
0.5893 Remote Similarity NPD8995 Clinical (unspecified phase)
0.5893 Remote Similarity NPD8996 Phase 3
0.5867 Remote Similarity NPD389 Phase 3
0.5789 Remote Similarity NPD8967 Approved
0.5769 Remote Similarity NPD2272 Approved
0.5769 Remote Similarity NPD5383 Approved
0.5738 Remote Similarity NPD9139 Approved
0.5738 Remote Similarity NPD6125 Clinical (unspecified phase)
0.5732 Remote Similarity NPD3669 Approved
0.5732 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5714 Remote Similarity NPD3200 Clinical (unspecified phase)
0.5672 Remote Similarity NPD8959 Approved
0.5663 Remote Similarity NPD361 Discontinued
0.5647 Remote Similarity NPD3209 Approved
0.5647 Remote Similarity NPD3202 Approved
0.5647 Remote Similarity NPD2698 Approved
0.5647 Remote Similarity NPD3201 Approved
0.5647 Remote Similarity NPD3208 Approved
0.5647 Remote Similarity NPD3207 Approved
0.5647 Remote Similarity NPD3203 Approved
0.5641 Remote Similarity NPD372 Clinical (unspecified phase)

  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