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  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC165533

*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. 3089.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 173.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 611.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 76958.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21875.1 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 NPC165533 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
0.973 High Similarity NPC223249
0.9487 High Similarity NPC203531
0.9487 High Similarity NPC236579
0.9474 High Similarity NPC40597
0.9474 High Similarity NPC256163
0.9474 High Similarity NPC250028
0.9474 High Similarity NPC149299
0.9231 High Similarity NPC53541
0.9211 High Similarity NPC80234
0.9024 High Similarity NPC287231
0.9024 High Similarity NPC47363
0.8974 High Similarity NPC12156
0.8974 High Similarity NPC161097
0.8974 High Similarity NPC28598
0.8947 High Similarity NPC201622
0.8947 High Similarity NPC305660
0.8947 High Similarity NPC54980
0.8947 High Similarity NPC22903
0.8718 High Similarity NPC31551
0.8718 High Similarity NPC219536
0.8421 Intermediate Similarity NPC154642
0.8421 Intermediate Similarity NPC80396
0.8421 Intermediate Similarity NPC80641
0.8372 Intermediate Similarity NPC30195
0.8372 Intermediate Similarity NPC105329
0.8372 Intermediate Similarity NPC12438
0.8372 Intermediate Similarity NPC52700
0.8372 Intermediate Similarity NPC63182
0.8372 Intermediate Similarity NPC145045
0.8333 Intermediate Similarity NPC317128
0.8222 Intermediate Similarity NPC26253
0.8205 Intermediate Similarity NPC128996
0.8182 Intermediate Similarity NPC326957
0.8158 Intermediate Similarity NPC86545
0.8158 Intermediate Similarity NPC301398
0.8158 Intermediate Similarity NPC156630
0.8158 Intermediate Similarity NPC196442
0.8158 Intermediate Similarity NPC223374
0.814 Intermediate Similarity NPC273545
0.8043 Intermediate Similarity NPC55678
0.8 Intermediate Similarity NPC106872
0.7895 Intermediate Similarity NPC286498
0.7895 Intermediate Similarity NPC154396
0.7872 Intermediate Similarity NPC287811
0.7857 Intermediate Similarity NPC216630
0.7857 Intermediate Similarity NPC196924
0.7857 Intermediate Similarity NPC209970
0.7857 Intermediate Similarity NPC171736
0.7857 Intermediate Similarity NPC149184
0.7857 Intermediate Similarity NPC307783
0.7805 Intermediate Similarity NPC261080
0.7805 Intermediate Similarity NPC279026
0.7805 Intermediate Similarity NPC113928
0.7805 Intermediate Similarity NPC154186
0.7805 Intermediate Similarity NPC118968
0.7805 Intermediate Similarity NPC14227
0.7805 Intermediate Similarity NPC301585
0.7805 Intermediate Similarity NPC301696
0.7805 Intermediate Similarity NPC214610
0.7805 Intermediate Similarity NPC201844
0.7805 Intermediate Similarity NPC81263
0.7805 Intermediate Similarity NPC294085
0.7805 Intermediate Similarity NPC183424
0.7778 Intermediate Similarity NPC324004
0.7778 Intermediate Similarity NPC249754
0.7778 Intermediate Similarity NPC328497
0.7708 Intermediate Similarity NPC310746
0.7692 Intermediate Similarity NPC289344
0.7674 Intermediate Similarity NPC67462
0.7674 Intermediate Similarity NPC176500
0.766 Intermediate Similarity NPC305182
0.7632 Intermediate Similarity NPC286695
0.7632 Intermediate Similarity NPC322892
0.7561 Intermediate Similarity NPC268826
0.7556 Intermediate Similarity NPC308301
0.7551 Intermediate Similarity NPC71761
0.75 Intermediate Similarity NPC314084
0.75 Intermediate Similarity NPC255837
0.75 Intermediate Similarity NPC19305
0.75 Intermediate Similarity NPC74845
0.7447 Intermediate Similarity NPC250919
0.7447 Intermediate Similarity NPC304162
0.7436 Intermediate Similarity NPC57499
0.74 Intermediate Similarity NPC23155
0.74 Intermediate Similarity NPC320588
0.74 Intermediate Similarity NPC469937
0.74 Intermediate Similarity NPC53463
0.7368 Intermediate Similarity NPC12904
0.7368 Intermediate Similarity NPC40965
0.7333 Intermediate Similarity NPC8219
0.7317 Intermediate Similarity NPC14608
0.7292 Intermediate Similarity NPC90904
0.7255 Intermediate Similarity NPC223677
0.7255 Intermediate Similarity NPC28779
0.7255 Intermediate Similarity NPC128061
0.7255 Intermediate Similarity NPC200845
0.7255 Intermediate Similarity NPC10316
0.725 Intermediate Similarity NPC155872
0.7234 Intermediate Similarity NPC131770
0.7234 Intermediate Similarity NPC216130
0.7234 Intermediate Similarity NPC200618
0.7174 Intermediate Similarity NPC282440
0.7143 Intermediate Similarity NPC100096
0.7073 Intermediate Similarity NPC134782
0.7073 Intermediate Similarity NPC155263
0.7045 Intermediate Similarity NPC103286
0.7045 Intermediate Similarity NPC163746
0.7021 Intermediate Similarity NPC21844
0.7 Intermediate Similarity NPC161366
0.6977 Remote Similarity NPC94368
0.6957 Remote Similarity NPC55023
0.6957 Remote Similarity NPC469781
0.6889 Remote Similarity NPC129972
0.6889 Remote Similarity NPC301528
0.6889 Remote Similarity NPC71317
0.6875 Remote Similarity NPC324793
0.6875 Remote Similarity NPC477878
0.6863 Remote Similarity NPC309606
0.6863 Remote Similarity NPC139545
0.6863 Remote Similarity NPC39633
0.6829 Remote Similarity NPC317203
0.6809 Remote Similarity NPC314679
0.6809 Remote Similarity NPC172042
0.675 Remote Similarity NPC147054
0.675 Remote Similarity NPC99700
0.6744 Remote Similarity NPC316546
0.6739 Remote Similarity NPC76051
0.6735 Remote Similarity NPC223675
0.6727 Remote Similarity NPC470363
0.6607 Remote Similarity NPC45097
0.6607 Remote Similarity NPC143857
0.6607 Remote Similarity NPC229252
0.6604 Remote Similarity NPC228473
0.66 Remote Similarity NPC224227
0.6585 Remote Similarity NPC49615
0.6531 Remote Similarity NPC180534
0.6531 Remote Similarity NPC68577
0.6531 Remote Similarity NPC13105
0.65 Remote Similarity NPC179831
0.65 Remote Similarity NPC49151
0.65 Remote Similarity NPC262505
0.65 Remote Similarity NPC261991
0.65 Remote Similarity NPC254713
0.6471 Remote Similarity NPC470410
0.6471 Remote Similarity NPC262968
0.6471 Remote Similarity NPC470412
0.6458 Remote Similarity NPC166287
0.6429 Remote Similarity NPC226602
0.6429 Remote Similarity NPC472020
0.6429 Remote Similarity NPC472019
0.6429 Remote Similarity NPC17935
0.6415 Remote Similarity NPC319589
0.64 Remote Similarity NPC207815
0.64 Remote Similarity NPC163345
0.6379 Remote Similarity NPC54925
0.6379 Remote Similarity NPC235788
0.6364 Remote Similarity NPC73245
0.6346 Remote Similarity NPC18357
0.6341 Remote Similarity NPC35371
0.6341 Remote Similarity NPC168714
0.6341 Remote Similarity NPC18224
0.6341 Remote Similarity NPC41007
0.6341 Remote Similarity NPC178643
0.6341 Remote Similarity NPC175342
0.6341 Remote Similarity NPC328710
0.6316 Remote Similarity NPC248233
0.6316 Remote Similarity NPC143211
0.6316 Remote Similarity NPC472021
0.6304 Remote Similarity NPC248763
0.6304 Remote Similarity NPC325452
0.6279 Remote Similarity NPC321699
0.6279 Remote Similarity NPC301919
0.6275 Remote Similarity NPC50457
0.6271 Remote Similarity NPC328089
0.6271 Remote Similarity NPC68343
0.6271 Remote Similarity NPC314103
0.625 Remote Similarity NPC168982
0.6226 Remote Similarity NPC1813
0.6226 Remote Similarity NPC139029
0.6226 Remote Similarity NPC72722
0.6226 Remote Similarity NPC36061
0.6226 Remote Similarity NPC294548
0.6207 Remote Similarity NPC306750
0.6207 Remote Similarity NPC201939
0.617 Remote Similarity NPC289686
0.6167 Remote Similarity NPC326651
0.6167 Remote Similarity NPC325117
0.6167 Remote Similarity NPC322319
0.6167 Remote Similarity NPC469926
0.6154 Remote Similarity NPC198118
0.6154 Remote Similarity NPC38859
0.614 Remote Similarity NPC469924
0.6136 Remote Similarity NPC158179
0.6111 Remote Similarity NPC424
0.6111 Remote Similarity NPC87394
0.6111 Remote Similarity NPC85813
0.6111 Remote Similarity NPC290563
0.6111 Remote Similarity NPC25417
0.6111 Remote Similarity NPC87564
0.6111 Remote Similarity NPC32467

  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 NPC165533 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
0.9024 High Similarity NPD2699 Approved
0.8462 Intermediate Similarity NPD3206 Approved
0.8 Intermediate Similarity NPD6125 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD2270 Approved
0.7805 Intermediate Similarity NPD633 Phase 3
0.7805 Intermediate Similarity NPD9448 Phase 2
0.7805 Intermediate Similarity NPD9655 Approved
0.74 Intermediate Similarity NPD3728 Approved
0.74 Intermediate Similarity NPD3730 Approved
0.7333 Intermediate Similarity NPD3199 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD387 Clinical (unspecified phase)
0.6875 Remote Similarity NPD2266 Phase 2
0.6809 Remote Similarity NPD634 Phase 3
0.6731 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6531 Remote Similarity NPD622 Approved
0.6512 Remote Similarity NPD9449 Clinical (unspecified phase)
0.6471 Remote Similarity NPD29 Approved
0.6471 Remote Similarity NPD28 Approved
0.6458 Remote Similarity NPD9430 Approved
0.6458 Remote Similarity NPD9431 Approved
0.6346 Remote Similarity NPD3186 Phase 1
0.6226 Remote Similarity NPD3172 Approved
0.619 Remote Similarity NPD900 Approved
0.614 Remote Similarity NPD3198 Approved
0.6111 Remote Similarity NPD3196 Approved
0.6111 Remote Similarity NPD4266 Approved
0.6111 Remote Similarity NPD3195 Phase 2
0.6111 Remote Similarity NPD3194 Approved
0.6047 Remote Similarity NPD9447 Approved
0.6 Remote Similarity NPD9513 Phase 1
0.5882 Remote Similarity NPD5343 Approved
0.5873 Remote Similarity NPD8278 Approved
0.587 Remote Similarity NPD9450 Approved
0.587 Remote Similarity NPD77 Approved
0.5818 Remote Similarity NPD615 Clinical (unspecified phase)
0.58 Remote Similarity NPD3174 Discontinued
0.5781 Remote Similarity NPD8277 Approved
0.5781 Remote Similarity NPD3726 Approved
0.5781 Remote Similarity NPD3725 Approved
0.5745 Remote Similarity NPD7536 Approved
0.5738 Remote Similarity NPD7909 Approved
0.5738 Remote Similarity NPD3197 Phase 1
0.5714 Remote Similarity NPD908 Approved
0.5714 Remote Similarity NPD907 Approved
0.5714 Remote Similarity NPD1461 Approved
0.5645 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5636 Remote Similarity NPD630 Approved
0.5636 Remote Similarity NPD631 Approved
0.5606 Remote Similarity NPD2256 Clinical (unspecified phase)
0.5606 Remote Similarity NPD5777 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