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: NPC201939

*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
NPT2 Others Unspecified Potency n.a. 61946.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1374.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 68868.7 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency n.a. 15560.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 12.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 55210 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 NPC201939 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
0.9825 High Similarity NPC243532
0.9333 High Similarity NPC68343
0.9333 High Similarity NPC328089
0.9 High Similarity NPC320305
0.9 High Similarity NPC328776
0.9 High Similarity NPC321838
0.8947 High Similarity NPC52264
0.8889 High Similarity NPC99619
0.8889 High Similarity NPC104537
0.8889 High Similarity NPC22101
0.8889 High Similarity NPC127091
0.8889 High Similarity NPC26500
0.8889 High Similarity NPC148192
0.8889 High Similarity NPC271921
0.8889 High Similarity NPC330426
0.8871 High Similarity NPC255863
0.8871 High Similarity NPC245947
0.8871 High Similarity NPC136164
0.8793 High Similarity NPC477201
0.8772 High Similarity NPC32467
0.8772 High Similarity NPC424
0.8772 High Similarity NPC25417
0.8772 High Similarity NPC88966
0.8772 High Similarity NPC85813
0.8772 High Similarity NPC290563
0.8772 High Similarity NPC281972
0.8772 High Similarity NPC154245
0.8772 High Similarity NPC261831
0.8772 High Similarity NPC87564
0.8772 High Similarity NPC6095
0.8772 High Similarity NPC137538
0.875 High Similarity NPC48218
0.875 High Similarity NPC141481
0.875 High Similarity NPC324981
0.875 High Similarity NPC473559
0.871 High Similarity NPC470320
0.8621 High Similarity NPC28779
0.8621 High Similarity NPC200845
0.8621 High Similarity NPC223677
0.8621 High Similarity NPC128061
0.8621 High Similarity NPC10316
0.8615 High Similarity NPC317583
0.8596 High Similarity NPC39633
0.8596 High Similarity NPC139545
0.8596 High Similarity NPC70387
0.8596 High Similarity NPC309606
0.8596 High Similarity NPC36061
0.8596 High Similarity NPC1813
0.8596 High Similarity NPC321062
0.8596 High Similarity NPC139029
0.8596 High Similarity NPC294548
0.8594 High Similarity NPC475443
0.8594 High Similarity NPC473829
0.8571 High Similarity NPC318420
0.8571 High Similarity NPC326268
0.8485 Intermediate Similarity NPC42526
0.8485 Intermediate Similarity NPC476660
0.8475 Intermediate Similarity NPC18951
0.8421 Intermediate Similarity NPC92114
0.8421 Intermediate Similarity NPC281245
0.8413 Intermediate Similarity NPC226592
0.8361 Intermediate Similarity NPC106851
0.8361 Intermediate Similarity NPC274927
0.8333 Intermediate Similarity NPC323498
0.8333 Intermediate Similarity NPC323436
0.8333 Intermediate Similarity NPC473772
0.8333 Intermediate Similarity NPC323597
0.8333 Intermediate Similarity NPC211752
0.8305 Intermediate Similarity NPC228473
0.8276 Intermediate Similarity NPC71761
0.8254 Intermediate Similarity NPC54925
0.8246 Intermediate Similarity NPC262968
0.8226 Intermediate Similarity NPC327112
0.8226 Intermediate Similarity NPC229252
0.8226 Intermediate Similarity NPC143857
0.8167 Intermediate Similarity NPC187777
0.8167 Intermediate Similarity NPC179764
0.8167 Intermediate Similarity NPC327388
0.8116 Intermediate Similarity NPC474321
0.8095 Intermediate Similarity NPC477829
0.807 Intermediate Similarity NPC224227
0.807 Intermediate Similarity NPC59051
0.806 Intermediate Similarity NPC143396
0.8033 Intermediate Similarity NPC225929
0.8 Intermediate Similarity NPC476657
0.8 Intermediate Similarity NPC476654
0.8 Intermediate Similarity NPC473863
0.8 Intermediate Similarity NPC476655
0.8 Intermediate Similarity NPC274290
0.8 Intermediate Similarity NPC54766
0.7971 Intermediate Similarity NPC325627
0.7937 Intermediate Similarity NPC321919
0.7937 Intermediate Similarity NPC328311
0.7937 Intermediate Similarity NPC251042
0.7937 Intermediate Similarity NPC81896
0.7937 Intermediate Similarity NPC174447
0.7937 Intermediate Similarity NPC235242
0.7937 Intermediate Similarity NPC122521
0.7895 Intermediate Similarity NPC5413
0.7895 Intermediate Similarity NPC149821
0.7879 Intermediate Similarity NPC476659
0.7879 Intermediate Similarity NPC476656
0.7857 Intermediate Similarity NPC227396
0.7826 Intermediate Similarity NPC320119
0.7812 Intermediate Similarity NPC113293
0.7812 Intermediate Similarity NPC40082
0.7794 Intermediate Similarity NPC470436
0.7778 Intermediate Similarity NPC329249
0.7761 Intermediate Similarity NPC49863
0.7727 Intermediate Similarity NPC323045
0.7727 Intermediate Similarity NPC317881
0.7719 Intermediate Similarity NPC216130
0.7719 Intermediate Similarity NPC207292
0.7719 Intermediate Similarity NPC180534
0.7719 Intermediate Similarity NPC106872
0.7719 Intermediate Similarity NPC91495
0.7714 Intermediate Similarity NPC470435
0.7714 Intermediate Similarity NPC326024
0.7692 Intermediate Similarity NPC29697
0.7671 Intermediate Similarity NPC11796
0.7671 Intermediate Similarity NPC218817
0.7647 Intermediate Similarity NPC273508
0.7647 Intermediate Similarity NPC209327
0.7639 Intermediate Similarity NPC279537
0.7612 Intermediate Similarity NPC328653
0.7606 Intermediate Similarity NPC92558
0.7586 Intermediate Similarity NPC207815
0.7586 Intermediate Similarity NPC163345
0.7576 Intermediate Similarity NPC476658
0.7544 Intermediate Similarity NPC324004
0.7544 Intermediate Similarity NPC328497
0.7541 Intermediate Similarity NPC87394
0.7538 Intermediate Similarity NPC475984
0.7538 Intermediate Similarity NPC66460
0.7538 Intermediate Similarity NPC174560
0.7538 Intermediate Similarity NPC325929
0.7538 Intermediate Similarity NPC271282
0.7538 Intermediate Similarity NPC125312
0.75 Intermediate Similarity NPC18357
0.75 Intermediate Similarity NPC260396
0.75 Intermediate Similarity NPC478100
0.75 Intermediate Similarity NPC161366
0.75 Intermediate Similarity NPC478097
0.75 Intermediate Similarity NPC25298
0.75 Intermediate Similarity NPC322002
0.7467 Intermediate Similarity NPC200446
0.7463 Intermediate Similarity NPC296436
0.7463 Intermediate Similarity NPC320642
0.7463 Intermediate Similarity NPC323477
0.7463 Intermediate Similarity NPC176215
0.7432 Intermediate Similarity NPC192006
0.7429 Intermediate Similarity NPC477455
0.7429 Intermediate Similarity NPC475310
0.7429 Intermediate Similarity NPC318766
0.7424 Intermediate Similarity NPC470965
0.7397 Intermediate Similarity NPC190400
0.7397 Intermediate Similarity NPC49392
0.7397 Intermediate Similarity NPC469514
0.7391 Intermediate Similarity NPC218477
0.7368 Intermediate Similarity NPC76976
0.7368 Intermediate Similarity NPC21693
0.7368 Intermediate Similarity NPC117572
0.7368 Intermediate Similarity NPC236649
0.7368 Intermediate Similarity NPC30195
0.7368 Intermediate Similarity NPC12438
0.7368 Intermediate Similarity NPC88735
0.7368 Intermediate Similarity NPC191711
0.7361 Intermediate Similarity NPC472966
0.7353 Intermediate Similarity NPC478101
0.7353 Intermediate Similarity NPC83965
0.7344 Intermediate Similarity NPC469373
0.7344 Intermediate Similarity NPC267817
0.7344 Intermediate Similarity NPC34416
0.7333 Intermediate Similarity NPC28205
0.7333 Intermediate Similarity NPC470411
0.7333 Intermediate Similarity NPC470412
0.7333 Intermediate Similarity NPC470410
0.7333 Intermediate Similarity NPC209995
0.7333 Intermediate Similarity NPC263574
0.7333 Intermediate Similarity NPC469747
0.7333 Intermediate Similarity NPC284212
0.7302 Intermediate Similarity NPC325977
0.7297 Intermediate Similarity NPC116177
0.7297 Intermediate Similarity NPC281296
0.7297 Intermediate Similarity NPC320630
0.7297 Intermediate Similarity NPC7563
0.7286 Intermediate Similarity NPC250928
0.7286 Intermediate Similarity NPC199557
0.7286 Intermediate Similarity NPC236208
0.7286 Intermediate Similarity NPC475004
0.7286 Intermediate Similarity NPC130618
0.7286 Intermediate Similarity NPC101622
0.7286 Intermediate Similarity NPC10758
0.7273 Intermediate Similarity NPC474252
0.7273 Intermediate Similarity NPC7414
0.7237 Intermediate Similarity NPC103634
0.7237 Intermediate Similarity NPC115418
0.7231 Intermediate Similarity NPC322186
0.7222 Intermediate Similarity NPC327383
0.7222 Intermediate Similarity NPC167145

  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 NPC201939 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
0.9016 High Similarity NPD3197 Phase 1
0.8772 High Similarity NPD4266 Approved
0.8772 High Similarity NPD3194 Approved
0.8772 High Similarity NPD3196 Approved
0.8772 High Similarity NPD3195 Phase 2
0.8596 High Similarity NPD3172 Approved
0.8246 Intermediate Similarity NPD28 Approved
0.8246 Intermediate Similarity NPD29 Approved
0.8226 Intermediate Similarity NPD4246 Clinical (unspecified phase)
0.7895 Intermediate Similarity NPD3173 Approved
0.7761 Intermediate Similarity NPD4247 Clinical (unspecified phase)
0.7719 Intermediate Similarity NPD622 Approved
0.76 Intermediate Similarity NPD5369 Approved
0.7414 Intermediate Similarity NPD5343 Approved
0.7403 Intermediate Similarity NPD7154 Phase 3
0.7403 Intermediate Similarity NPD5362 Discontinued
0.7368 Intermediate Similarity NPD3174 Discontinued
0.7368 Intermediate Similarity NPD4222 Approved
0.7368 Intermediate Similarity NPD39 Approved
0.7344 Intermediate Similarity NPD6109 Phase 1
0.7273 Intermediate Similarity NPD4270 Approved
0.7273 Intermediate Similarity NPD6435 Approved
0.7273 Intermediate Similarity NPD4269 Approved
0.7237 Intermediate Similarity NPD5368 Approved
0.7237 Intermediate Similarity NPD4252 Approved
0.7237 Intermediate Similarity NPD5790 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD4271 Approved
0.72 Intermediate Similarity NPD4268 Approved
0.7125 Intermediate Similarity NPD5786 Approved
0.7018 Intermediate Similarity NPD5326 Phase 3
0.7013 Intermediate Similarity NPD4821 Approved
0.7013 Intermediate Similarity NPD4822 Approved
0.7013 Intermediate Similarity NPD4820 Approved
0.7013 Intermediate Similarity NPD4819 Approved
0.7 Intermediate Similarity NPD5363 Approved
0.6984 Remote Similarity NPD3728 Approved
0.6984 Remote Similarity NPD3730 Approved
0.6974 Remote Similarity NPD3732 Approved
0.6897 Remote Similarity NPD2699 Approved
0.6897 Remote Similarity NPD6096 Approved
0.6897 Remote Similarity NPD6097 Approved
0.6867 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6867 Remote Similarity NPD6101 Approved
0.6857 Remote Similarity NPD3704 Approved
0.6857 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6842 Remote Similarity NPD4756 Discovery
0.6786 Remote Similarity NPD5785 Approved
0.675 Remote Similarity NPD5332 Approved
0.675 Remote Similarity NPD5331 Approved
0.6719 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6709 Remote Similarity NPD4790 Discontinued
0.6706 Remote Similarity NPD6411 Approved
0.6706 Remote Similarity NPD7983 Approved
0.6667 Remote Similarity NPD2270 Approved
0.6667 Remote Similarity NPD5370 Suspended
0.6667 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6628 Remote Similarity NPD5779 Approved
0.6628 Remote Similarity NPD5778 Approved
0.6627 Remote Similarity NPD4251 Approved
0.6627 Remote Similarity NPD4250 Approved
0.662 Remote Similarity NPD7331 Phase 2
0.6588 Remote Similarity NPD46 Approved
0.6588 Remote Similarity NPD6698 Approved
0.6579 Remote Similarity NPD8039 Approved
0.6512 Remote Similarity NPD4810 Clinical (unspecified phase)
0.6506 Remote Similarity NPD6422 Discontinued
0.6506 Remote Similarity NPD4249 Approved
0.6404 Remote Similarity NPD7839 Suspended
0.6333 Remote Similarity NPD3199 Clinical (unspecified phase)
0.6316 Remote Similarity NPD633 Phase 3
0.6316 Remote Similarity NPD9448 Phase 2
0.629 Remote Similarity NPD6125 Clinical (unspecified phase)
0.6265 Remote Similarity NPD5766 Clinical (unspecified phase)
0.6265 Remote Similarity NPD4786 Approved
0.625 Remote Similarity NPD6399 Phase 3
0.625 Remote Similarity NPD6927 Phase 3
0.6232 Remote Similarity NPD3198 Approved
0.622 Remote Similarity NPD3667 Approved
0.619 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6173 Remote Similarity NPD8259 Clinical (unspecified phase)
0.614 Remote Similarity NPD3206 Approved
0.6136 Remote Similarity NPD7515 Phase 2
0.6119 Remote Similarity NPD4627 Clinical (unspecified phase)
0.6111 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6034 Remote Similarity NPD9655 Approved
0.6027 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6027 Remote Similarity NPD7341 Phase 2
0.6023 Remote Similarity NPD7838 Discovery
0.6 Remote Similarity NPD7748 Approved
0.5968 Remote Similarity NPD4265 Approved
0.5955 Remote Similarity NPD7637 Suspended
0.593 Remote Similarity NPD7334 Approved
0.593 Remote Similarity NPD5330 Approved
0.593 Remote Similarity NPD6409 Approved
0.593 Remote Similarity NPD7146 Approved
0.593 Remote Similarity NPD6684 Approved
0.593 Remote Similarity NPD7521 Approved
0.589 Remote Similarity NPD7909 Approved
0.5889 Remote Similarity NPD5781 Clinical (unspecified phase)
0.5882 Remote Similarity NPD3666 Approved
0.5882 Remote Similarity NPD3133 Approved
0.5882 Remote Similarity NPD3665 Phase 1
0.5814 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5814 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5806 Remote Similarity NPD6083 Phase 2
0.5806 Remote Similarity NPD7902 Approved
0.5806 Remote Similarity NPD6084 Phase 2
0.5795 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5795 Remote Similarity NPD6903 Approved
0.5778 Remote Similarity NPD6079 Approved
0.5753 Remote Similarity NPD3210 Clinical (unspecified phase)
0.5747 Remote Similarity NPD5279 Phase 3
0.5747 Remote Similarity NPD3618 Phase 1
0.5745 Remote Similarity NPD8029 Clinical (unspecified phase)
0.573 Remote Similarity NPD5328 Approved
0.5714 Remote Similarity NPD634 Phase 3
0.5698 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5679 Remote Similarity NPD819 Approved
0.5679 Remote Similarity NPD818 Approved
0.5672 Remote Similarity NPD3186 Phase 1
0.5652 Remote Similarity NPD5282 Discontinued
0.5647 Remote Similarity NPD5209 Approved
0.5647 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5644 Remote Similarity NPD6420 Discontinued
0.5641 Remote Similarity NPD7143 Approved
0.5641 Remote Similarity NPD7144 Approved
0.5632 Remote Similarity NPD1694 Approved
0.5625 Remote Similarity NPD6924 Approved
0.5625 Remote Similarity NPD6926 Approved
0.5618 Remote Similarity NPD6672 Approved
0.5618 Remote Similarity NPD5737 Approved
0.56 Remote Similarity NPD6899 Approved
0.56 Remote Similarity NPD6881 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