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  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC16394

*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
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 = 2610.0 nM PMID[458482]
NPT1210 Individual Protein T-cell protein-tyrosine phosphatase Homo sapiens IC50 = 3000.0 nM PMID[458482]
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 = 2610.0 nM PMID[458483]

☑ 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 NPC16394 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
0.9733 High Similarity NPC162632
0.9733 High Similarity NPC263272
0.9733 High Similarity NPC274050
0.9733 High Similarity NPC267691
0.9726 High Similarity NPC107039
0.9726 High Similarity NPC471899
0.9726 High Similarity NPC471897
0.9605 High Similarity NPC69101
0.9605 High Similarity NPC251779
0.9595 High Similarity NPC260385
0.9595 High Similarity NPC110094
0.9595 High Similarity NPC280654
0.9589 High Similarity NPC89294
0.9481 High Similarity NPC200752
0.9481 High Similarity NPC70834
0.9467 High Similarity NPC199595
0.9467 High Similarity NPC231431
0.9359 High Similarity NPC96095
0.9342 High Similarity NPC104545
0.9342 High Similarity NPC37038
0.9221 High Similarity NPC142244
0.9221 High Similarity NPC471898
0.9221 High Similarity NPC221647
0.9189 High Similarity NPC279666
0.9189 High Similarity NPC192540
0.9178 High Similarity NPC36310
0.9091 High Similarity NPC477057
0.9091 High Similarity NPC267517
0.9067 High Similarity NPC69143
0.9054 High Similarity NPC476046
0.9054 High Similarity NPC283908
0.9054 High Similarity NPC161923
0.9054 High Similarity NPC183503
0.9054 High Similarity NPC241854
0.9054 High Similarity NPC255168
0.9054 High Similarity NPC251970
0.9054 High Similarity NPC103958
0.9041 High Similarity NPC160817
0.9012 High Similarity NPC51700
0.9012 High Similarity NPC68160
0.9012 High Similarity NPC307426
0.9012 High Similarity NPC158141
0.9012 High Similarity NPC130577
0.9012 High Similarity NPC173089
0.9012 High Similarity NPC18064
0.9012 High Similarity NPC102683
0.9012 High Similarity NPC88716
0.9012 High Similarity NPC293564
0.9012 High Similarity NPC242468
0.9012 High Similarity NPC98442
0.9012 High Similarity NPC171203
0.9012 High Similarity NPC142415
0.9 High Similarity NPC474537
0.8974 High Similarity NPC3915
0.8902 High Similarity NPC290690
0.8902 High Similarity NPC182797
0.8902 High Similarity NPC17733
0.8902 High Similarity NPC40552
0.8902 High Similarity NPC474512
0.8902 High Similarity NPC181225
0.8902 High Similarity NPC52169
0.8902 High Similarity NPC1753
0.8902 High Similarity NPC474511
0.8902 High Similarity NPC473242
0.8902 High Similarity NPC246708
0.8902 High Similarity NPC474474
0.8902 High Similarity NPC470629
0.8889 High Similarity NPC72638
0.8875 High Similarity NPC156981
0.8875 High Similarity NPC477289
0.8861 High Similarity NPC310989
0.8816 High Similarity NPC309399
0.8795 High Similarity NPC270768
0.8795 High Similarity NPC95246
0.8795 High Similarity NPC474972
0.8795 High Similarity NPC293048
0.8795 High Similarity NPC225585
0.8795 High Similarity NPC64872
0.8795 High Similarity NPC25906
0.8795 High Similarity NPC281524
0.8795 High Similarity NPC198664
0.8795 High Similarity NPC143232
0.8795 High Similarity NPC130520
0.8795 High Similarity NPC474700
0.8795 High Similarity NPC274330
0.8795 High Similarity NPC59263
0.8795 High Similarity NPC161751
0.8795 High Similarity NPC290972
0.8795 High Similarity NPC121798
0.8795 High Similarity NPC263393
0.8795 High Similarity NPC61543
0.8795 High Similarity NPC234346
0.8795 High Similarity NPC470588
0.8795 High Similarity NPC127689
0.878 High Similarity NPC71507
0.8734 High Similarity NPC147066
0.8734 High Similarity NPC278459
0.8701 High Similarity NPC68828
0.8701 High Similarity NPC165711
0.869 High Similarity NPC86372
0.869 High Similarity NPC470589
0.869 High Similarity NPC273621
0.869 High Similarity NPC290614
0.869 High Similarity NPC477872
0.869 High Similarity NPC474728
0.869 High Similarity NPC477288
0.869 High Similarity NPC113989
0.869 High Similarity NPC291028
0.869 High Similarity NPC227467
0.869 High Similarity NPC120968
0.869 High Similarity NPC120840
0.869 High Similarity NPC18872
0.869 High Similarity NPC46441
0.869 High Similarity NPC126369
0.869 High Similarity NPC172361
0.869 High Similarity NPC111110
0.869 High Similarity NPC474964
0.869 High Similarity NPC130278
0.869 High Similarity NPC193750
0.869 High Similarity NPC7260
0.869 High Similarity NPC210037
0.869 High Similarity NPC198818
0.8684 High Similarity NPC201027
0.8684 High Similarity NPC476844
0.8659 High Similarity NPC324063
0.8642 High Similarity NPC180834
0.8642 High Similarity NPC312660
0.859 High Similarity NPC179028
0.859 High Similarity NPC321514
0.8588 High Similarity NPC6255
0.8588 High Similarity NPC233455
0.8588 High Similarity NPC38754
0.8588 High Similarity NPC966
0.8588 High Similarity NPC228784
0.8588 High Similarity NPC282616
0.8588 High Similarity NPC471588
0.8588 High Similarity NPC300351
0.8588 High Similarity NPC77099
0.8588 High Similarity NPC52021
0.8588 High Similarity NPC158030
0.8588 High Similarity NPC65120
0.8588 High Similarity NPC84319
0.8588 High Similarity NPC145067
0.8588 High Similarity NPC25299
0.8588 High Similarity NPC71074
0.8588 High Similarity NPC306541
0.8588 High Similarity NPC60755
0.8588 High Similarity NPC472149
0.8588 High Similarity NPC235884
0.8588 High Similarity NPC187722
0.8588 High Similarity NPC155120
0.8588 High Similarity NPC4036
0.8588 High Similarity NPC476064
0.8588 High Similarity NPC105189
0.8588 High Similarity NPC324341
0.8588 High Similarity NPC285184
0.8588 High Similarity NPC288833
0.8588 High Similarity NPC474525
0.8588 High Similarity NPC470590
0.8571 High Similarity NPC30522
0.8571 High Similarity NPC474686
0.8553 High Similarity NPC3753
0.8553 High Similarity NPC301065
0.8553 High Similarity NPC237591
0.8553 High Similarity NPC166797
0.8537 High Similarity NPC133954
0.8537 High Similarity NPC274724
0.8519 High Similarity NPC167103
0.8519 High Similarity NPC53733
0.85 High Similarity NPC201912
0.85 High Similarity NPC38350
0.8488 Intermediate Similarity NPC202728
0.8488 Intermediate Similarity NPC86368
0.8488 Intermediate Similarity NPC74855
0.8488 Intermediate Similarity NPC214756
0.8488 Intermediate Similarity NPC49776
0.8488 Intermediate Similarity NPC158059
0.8488 Intermediate Similarity NPC229281
0.8488 Intermediate Similarity NPC298554
0.8488 Intermediate Similarity NPC136313
0.8488 Intermediate Similarity NPC307335
0.8488 Intermediate Similarity NPC295643
0.8488 Intermediate Similarity NPC474436
0.8488 Intermediate Similarity NPC63118
0.8488 Intermediate Similarity NPC275809
0.8488 Intermediate Similarity NPC169343
0.8488 Intermediate Similarity NPC272075
0.8488 Intermediate Similarity NPC118519
0.8488 Intermediate Similarity NPC118490
0.8481 Intermediate Similarity NPC327674
0.8481 Intermediate Similarity NPC477371
0.8481 Intermediate Similarity NPC158846
0.8481 Intermediate Similarity NPC192744
0.8471 Intermediate Similarity NPC49320
0.8442 Intermediate Similarity NPC476795
0.8434 Intermediate Similarity NPC477579
0.8434 Intermediate Similarity NPC10005
0.8434 Intermediate Similarity NPC9892
0.8434 Intermediate Similarity NPC235341
0.8434 Intermediate Similarity NPC74363

  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 NPC16394 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
0.8588 High Similarity NPD7515 Phase 2
0.8391 Intermediate Similarity NPD7748 Approved
0.8353 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.8111 Intermediate Similarity NPD7902 Approved
0.7882 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7816 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7802 Intermediate Similarity NPD7614 Phase 1
0.7778 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD7900 Approved
0.7765 Intermediate Similarity NPD4786 Approved
0.7738 Intermediate Similarity NPD3667 Approved
0.7738 Intermediate Similarity NPD4223 Phase 3
0.7738 Intermediate Similarity NPD4221 Approved
0.7711 Intermediate Similarity NPD4695 Discontinued
0.7674 Intermediate Similarity NPD5329 Approved
0.7667 Intermediate Similarity NPD6399 Phase 3
0.759 Intermediate Similarity NPD7645 Phase 2
0.7586 Intermediate Similarity NPD5330 Approved
0.7586 Intermediate Similarity NPD6684 Approved
0.7586 Intermediate Similarity NPD6098 Approved
0.7586 Intermediate Similarity NPD7521 Approved
0.7586 Intermediate Similarity NPD7334 Approved
0.7586 Intermediate Similarity NPD6409 Approved
0.7586 Intermediate Similarity NPD7146 Approved
0.7558 Intermediate Similarity NPD3665 Phase 1
0.7558 Intermediate Similarity NPD3666 Approved
0.7558 Intermediate Similarity NPD4197 Approved
0.7558 Intermediate Similarity NPD3133 Approved
0.75 Intermediate Similarity NPD3573 Approved
0.747 Intermediate Similarity NPD3617 Approved
0.7416 Intermediate Similarity NPD6672 Approved
0.7416 Intermediate Similarity NPD6903 Approved
0.7416 Intermediate Similarity NPD5737 Approved
0.7386 Intermediate Similarity NPD3618 Phase 1
0.7386 Intermediate Similarity NPD4688 Approved
0.7386 Intermediate Similarity NPD4690 Approved
0.7386 Intermediate Similarity NPD4138 Approved
0.7386 Intermediate Similarity NPD4689 Approved
0.7386 Intermediate Similarity NPD4623 Approved
0.7386 Intermediate Similarity NPD4693 Phase 3
0.7386 Intermediate Similarity NPD5205 Approved
0.7386 Intermediate Similarity NPD4519 Discontinued
0.7363 Intermediate Similarity NPD5284 Approved
0.7363 Intermediate Similarity NPD5281 Approved
0.7363 Intermediate Similarity NPD8034 Phase 2
0.7363 Intermediate Similarity NPD8035 Phase 2
0.734 Intermediate Similarity NPD6084 Phase 2
0.734 Intermediate Similarity NPD6083 Phase 2
0.7333 Intermediate Similarity NPD6673 Approved
0.7333 Intermediate Similarity NPD5328 Approved
0.7333 Intermediate Similarity NPD6904 Approved
0.7333 Intermediate Similarity NPD6080 Approved
0.7234 Intermediate Similarity NPD7732 Phase 3
0.7222 Intermediate Similarity NPD5208 Approved
0.7191 Intermediate Similarity NPD5690 Phase 2
0.7191 Intermediate Similarity NPD4694 Approved
0.7191 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7191 Intermediate Similarity NPD5280 Approved
0.7179 Intermediate Similarity NPD4224 Phase 2
0.7174 Intermediate Similarity NPD6079 Approved
0.716 Intermediate Similarity NPD4243 Approved
0.7159 Intermediate Similarity NPD3668 Phase 3
0.7143 Intermediate Similarity NPD4753 Phase 2
0.7128 Intermediate Similarity NPD5695 Phase 3
0.7126 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7125 Intermediate Similarity NPD4137 Phase 3
0.7083 Intermediate Similarity NPD5696 Approved
0.7045 Intermediate Similarity NPD4788 Approved
0.7037 Intermediate Similarity NPD4691 Approved
0.7037 Intermediate Similarity NPD4747 Approved
0.7011 Intermediate Similarity NPD4692 Approved
0.7011 Intermediate Similarity NPD4139 Approved
0.701 Intermediate Similarity NPD6404 Discontinued
0.7 Intermediate Similarity NPD5279 Phase 3
0.7 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.6989 Remote Similarity NPD6411 Approved
0.6989 Remote Similarity NPD5693 Phase 1
0.6989 Remote Similarity NPD6050 Approved
0.6988 Remote Similarity NPD4785 Approved
0.6988 Remote Similarity NPD4784 Approved
0.6977 Remote Similarity NPD4195 Approved
0.6951 Remote Similarity NPD6081 Approved
0.6947 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6915 Remote Similarity NPD4202 Approved
0.6907 Remote Similarity NPD7638 Approved
0.6905 Remote Similarity NPD7339 Approved
0.6905 Remote Similarity NPD6942 Approved
0.6882 Remote Similarity NPD5207 Approved
0.6882 Remote Similarity NPD5692 Phase 3
0.6842 Remote Similarity NPD6001 Approved
0.6837 Remote Similarity NPD7640 Approved
0.6837 Remote Similarity NPD7639 Approved
0.6832 Remote Similarity NPD5739 Approved
0.6832 Remote Similarity NPD6675 Approved
0.6832 Remote Similarity NPD6402 Approved
0.6832 Remote Similarity NPD7128 Approved
0.6824 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6818 Remote Similarity NPD8028 Phase 2
0.6809 Remote Similarity NPD5694 Approved
0.6786 Remote Similarity NPD5733 Approved
0.6786 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6786 Remote Similarity NPD4058 Approved
0.6774 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6774 Remote Similarity NPD6101 Approved
0.6771 Remote Similarity NPD4629 Approved
0.6771 Remote Similarity NPD5210 Approved
0.675 Remote Similarity NPD7331 Phase 2
0.6706 Remote Similarity NPD8039 Approved
0.6706 Remote Similarity NPD5275 Approved
0.6706 Remote Similarity NPD4190 Phase 3
0.6705 Remote Similarity NPD7525 Registered
0.6702 Remote Similarity NPD4096 Approved
0.6701 Remote Similarity NPD5221 Approved
0.6701 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6701 Remote Similarity NPD5222 Approved
0.6701 Remote Similarity NPD4697 Phase 3
0.6699 Remote Similarity NPD7320 Approved
0.6699 Remote Similarity NPD6881 Approved
0.6699 Remote Similarity NPD6899 Approved
0.6635 Remote Similarity NPD6373 Approved
0.6635 Remote Similarity NPD6372 Approved
0.6633 Remote Similarity NPD5173 Approved
0.6633 Remote Similarity NPD4755 Approved
0.6628 Remote Similarity NPD6117 Approved
0.6625 Remote Similarity NPD7341 Phase 2
0.6622 Remote Similarity NPD4266 Approved
0.6622 Remote Similarity NPD3196 Approved
0.6622 Remote Similarity NPD3195 Phase 2
0.6622 Remote Similarity NPD3194 Approved
0.6602 Remote Similarity NPD6412 Phase 2
0.6602 Remote Similarity NPD5701 Approved
0.6602 Remote Similarity NPD5697 Approved
0.6588 Remote Similarity NPD4687 Approved
0.6585 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6585 Remote Similarity NPD5360 Phase 3
0.6571 Remote Similarity NPD7290 Approved
0.6571 Remote Similarity NPD7102 Approved
0.6571 Remote Similarity NPD6883 Approved
0.6562 Remote Similarity NPD5133 Approved
0.6552 Remote Similarity NPD6116 Phase 1
0.6548 Remote Similarity NPD5276 Approved
0.6538 Remote Similarity NPD6011 Approved
0.6509 Remote Similarity NPD6617 Approved
0.6509 Remote Similarity NPD6649 Approved
0.6509 Remote Similarity NPD6847 Approved
0.6509 Remote Similarity NPD6650 Approved
0.6509 Remote Similarity NPD8130 Phase 1
0.6509 Remote Similarity NPD6869 Approved
0.6509 Remote Similarity NPD6401 Clinical (unspecified phase)
0.65 Remote Similarity NPD5285 Approved
0.65 Remote Similarity NPD4696 Approved
0.65 Remote Similarity NPD5286 Approved
0.65 Remote Similarity NPD4700 Approved
0.6489 Remote Similarity NPD4518 Approved
0.6486 Remote Similarity NPD3172 Approved
0.6477 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6477 Remote Similarity NPD6697 Approved
0.6477 Remote Similarity NPD6115 Approved
0.6477 Remote Similarity NPD6114 Approved
0.6477 Remote Similarity NPD6118 Approved
0.6476 Remote Similarity NPD6014 Approved
0.6476 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6476 Remote Similarity NPD6012 Approved
0.6476 Remote Similarity NPD6013 Approved
0.6471 Remote Similarity NPD6052 Approved
0.646 Remote Similarity NPD8328 Phase 3
0.6449 Remote Similarity NPD6882 Approved
0.6449 Remote Similarity NPD8297 Approved
0.6444 Remote Similarity NPD857 Phase 3
0.6436 Remote Similarity NPD5223 Approved
0.6429 Remote Similarity NPD4789 Approved
0.6429 Remote Similarity NPD5654 Approved
0.6429 Remote Similarity NPD4244 Approved
0.6429 Remote Similarity NPD4245 Approved
0.6421 Remote Similarity NPD6051 Approved
0.6395 Remote Similarity NPD6924 Approved
0.6395 Remote Similarity NPD6926 Approved
0.6392 Remote Similarity NPD5779 Approved
0.6392 Remote Similarity NPD5778 Approved
0.6381 Remote Similarity NPD6686 Approved
0.6373 Remote Similarity NPD5211 Phase 2
0.6373 Remote Similarity NPD5091 Approved
0.6373 Remote Similarity NPD5226 Approved
0.6373 Remote Similarity NPD4633 Approved
0.6373 Remote Similarity NPD5225 Approved
0.6373 Remote Similarity NPD5224 Approved
0.6364 Remote Similarity NPD7115 Discovery
0.6364 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6353 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6353 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6353 Remote Similarity NPD5777 Approved
0.6344 Remote Similarity NPD1694 Approved
0.6322 Remote Similarity NPD3702 Approved
0.6311 Remote Similarity NPD5174 Approved
0.6311 Remote Similarity NPD5175 Approved
0.6311 Remote Similarity NPD4754 Approved
0.631 Remote Similarity NPD3700 Clinical (unspecified phase)
0.631 Remote Similarity NPD3699 Clinical (unspecified phase)
0.631 Remote Similarity NPD3698 Phase 2
0.63 Remote Similarity NPD5959 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