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: NPC250919

*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. 194.9 nM PubChem BioAssay data set
NPT1419 Organism Tribolium castaneum Tribolium castaneum LC90 = 0.32 mg PMID[521909]
NPT4939 Organism Acyrthosiphon pisum Acyrthosiphon pisum LC90 = 1.16 mg/ml PMID[521909]
NPT1419 Organism Tribolium castaneum Tribolium castaneum LT50 < 2.0 hr PMID[521909]
NPT1419 Organism Tribolium castaneum Tribolium castaneum mortality = 45.0 % PMID[521909]
NPT1419 Organism Tribolium castaneum Tribolium castaneum LC50 = 0.14 mg PMID[521909]
NPT4939 Organism Acyrthosiphon pisum Acyrthosiphon pisum mortality = 72.0 % PMID[521909]
NPT4939 Organism Acyrthosiphon pisum Acyrthosiphon pisum mortality = 53.0 % PMID[521909]
NPT4939 Organism Acyrthosiphon pisum Acyrthosiphon pisum LC50 = 310.0 ug.mL-1 PMID[521909]
NPT2 Others Unspecified Potency n.a. 273.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 6859 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2730.6 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 NPC250919 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
0.9375 High Similarity NPC310746
0.9333 High Similarity NPC172042
0.8163 Intermediate Similarity NPC216130
0.8036 Intermediate Similarity NPC45097
0.8 Intermediate Similarity NPC80234
0.7826 Intermediate Similarity NPC256163
0.7826 Intermediate Similarity NPC149299
0.7826 Intermediate Similarity NPC40597
0.7826 Intermediate Similarity NPC250028
0.78 Intermediate Similarity NPC68577
0.7778 Intermediate Similarity NPC10316
0.7778 Intermediate Similarity NPC28779
0.7778 Intermediate Similarity NPC223677
0.7778 Intermediate Similarity NPC200845
0.7778 Intermediate Similarity NPC128061
0.7736 Intermediate Similarity NPC71761
0.766 Intermediate Similarity NPC53541
0.7647 Intermediate Similarity NPC223675
0.7647 Intermediate Similarity NPC163345
0.7609 Intermediate Similarity NPC223249
0.7551 Intermediate Similarity NPC312547
0.7547 Intermediate Similarity NPC161366
0.75 Intermediate Similarity NPC236579
0.75 Intermediate Similarity NPC203531
0.7447 Intermediate Similarity NPC165533
0.7407 Intermediate Similarity NPC139545
0.7407 Intermediate Similarity NPC309606
0.7407 Intermediate Similarity NPC39633
0.7391 Intermediate Similarity NPC54980
0.7391 Intermediate Similarity NPC305660
0.7391 Intermediate Similarity NPC201622
0.7391 Intermediate Similarity NPC22903
0.7333 Intermediate Similarity NPC80641
0.7333 Intermediate Similarity NPC80396
0.7333 Intermediate Similarity NPC154642
0.7234 Intermediate Similarity NPC219536
0.7234 Intermediate Similarity NPC31551
0.72 Intermediate Similarity NPC287231
0.72 Intermediate Similarity NPC47363
0.717 Intermediate Similarity NPC224227
0.7143 Intermediate Similarity NPC228473
0.7143 Intermediate Similarity NPC218477
0.7119 Intermediate Similarity NPC229252
0.7119 Intermediate Similarity NPC143857
0.7115 Intermediate Similarity NPC180534
0.7083 Intermediate Similarity NPC28598
0.7083 Intermediate Similarity NPC12156
0.7083 Intermediate Similarity NPC161097
0.7059 Intermediate Similarity NPC52700
0.7059 Intermediate Similarity NPC145045
0.7059 Intermediate Similarity NPC105329
0.7059 Intermediate Similarity NPC63182
0.7037 Intermediate Similarity NPC262968
0.6981 Remote Similarity NPC207815
0.6923 Remote Similarity NPC326957
0.6909 Remote Similarity NPC281245
0.6889 Remote Similarity NPC154396
0.6889 Remote Similarity NPC286498
0.6889 Remote Similarity NPC63354
0.6885 Remote Similarity NPC54925
0.6875 Remote Similarity NPC81263
0.6863 Remote Similarity NPC273545
0.68 Remote Similarity NPC176500
0.6786 Remote Similarity NPC36061
0.6786 Remote Similarity NPC321062
0.6786 Remote Similarity NPC1813
0.6786 Remote Similarity NPC294548
0.6786 Remote Similarity NPC139029
0.6786 Remote Similarity NPC70387
0.6774 Remote Similarity NPC68343
0.6774 Remote Similarity NPC328089
0.6739 Remote Similarity NPC86545
0.6739 Remote Similarity NPC223374
0.6739 Remote Similarity NPC301398
0.6739 Remote Similarity NPC156630
0.6739 Remote Similarity NPC196442
0.6731 Remote Similarity NPC12438
0.6731 Remote Similarity NPC30195
0.6721 Remote Similarity NPC201939
0.6716 Remote Similarity NPC474705
0.6667 Remote Similarity NPC317128
0.6667 Remote Similarity NPC478095
0.6667 Remote Similarity NPC25417
0.6667 Remote Similarity NPC26253
0.6667 Remote Similarity NPC154245
0.6667 Remote Similarity NPC87564
0.6667 Remote Similarity NPC474267
0.6667 Remote Similarity NPC286695
0.6667 Remote Similarity NPC6095
0.6667 Remote Similarity NPC281972
0.6667 Remote Similarity NPC85813
0.6667 Remote Similarity NPC135698
0.6667 Remote Similarity NPC322892
0.6667 Remote Similarity NPC32467
0.6667 Remote Similarity NPC424
0.6667 Remote Similarity NPC261831
0.6667 Remote Similarity NPC88966
0.6667 Remote Similarity NPC290563
0.6618 Remote Similarity NPC92558
0.6607 Remote Similarity NPC18357
0.6604 Remote Similarity NPC249754
0.6596 Remote Similarity NPC65353
0.6567 Remote Similarity NPC186531
0.6567 Remote Similarity NPC163003
0.6567 Remote Similarity NPC84038
0.6567 Remote Similarity NPC129665
0.6567 Remote Similarity NPC474590
0.6557 Remote Similarity NPC243532
0.6557 Remote Similarity NPC299730
0.6552 Remote Similarity NPC274290
0.6552 Remote Similarity NPC473863
0.6552 Remote Similarity NPC52264
0.6545 Remote Similarity NPC305182
0.6545 Remote Similarity NPC55678
0.6531 Remote Similarity NPC14227
0.6531 Remote Similarity NPC301696
0.6531 Remote Similarity NPC154186
0.6531 Remote Similarity NPC261080
0.6531 Remote Similarity NPC279026
0.6531 Remote Similarity NPC113928
0.6531 Remote Similarity NPC201844
0.6531 Remote Similarity NPC301585
0.6522 Remote Similarity NPC57499
0.6522 Remote Similarity NPC228978
0.6508 Remote Similarity NPC34883
0.6508 Remote Similarity NPC226592
0.6508 Remote Similarity NPC470320
0.65 Remote Similarity NPC478096
0.6481 Remote Similarity NPC106872
0.6471 Remote Similarity NPC58956
0.6471 Remote Similarity NPC295633
0.6471 Remote Similarity NPC135703
0.6471 Remote Similarity NPC269206
0.6462 Remote Similarity NPC148192
0.6462 Remote Similarity NPC271921
0.6462 Remote Similarity NPC22101
0.6462 Remote Similarity NPC475443
0.6462 Remote Similarity NPC127091
0.6462 Remote Similarity NPC104537
0.6462 Remote Similarity NPC473829
0.6462 Remote Similarity NPC330426
0.6458 Remote Similarity NPC128996
0.6458 Remote Similarity NPC14608
0.6452 Remote Similarity NPC328776
0.6452 Remote Similarity NPC320305
0.6452 Remote Similarity NPC113293
0.6444 Remote Similarity NPC12904
0.6444 Remote Similarity NPC40965
0.6441 Remote Similarity NPC477201
0.6441 Remote Similarity NPC18951
0.6441 Remote Similarity NPC179764
0.6441 Remote Similarity NPC187777
0.6429 Remote Similarity NPC190400
0.6429 Remote Similarity NPC314084
0.6429 Remote Similarity NPC49392
0.6429 Remote Similarity NPC287811
0.6429 Remote Similarity NPC470410
0.6429 Remote Similarity NPC470412
0.6415 Remote Similarity NPC308301
0.6415 Remote Similarity NPC282440
0.6406 Remote Similarity NPC136164
0.6406 Remote Similarity NPC318420
0.6406 Remote Similarity NPC245947
0.6406 Remote Similarity NPC255863
0.6406 Remote Similarity NPC133904
0.6406 Remote Similarity NPC326268
0.6393 Remote Similarity NPC22897
0.6393 Remote Similarity NPC159650
0.6383 Remote Similarity NPC289344
0.6383 Remote Similarity NPC155872
0.6379 Remote Similarity NPC137538
0.6377 Remote Similarity NPC476355
0.6377 Remote Similarity NPC140287
0.6364 Remote Similarity NPC5413
0.6364 Remote Similarity NPC473559
0.6364 Remote Similarity NPC324981
0.6364 Remote Similarity NPC149821
0.6364 Remote Similarity NPC48218
0.6364 Remote Similarity NPC141481
0.6333 Remote Similarity NPC225929
0.6316 Remote Similarity NPC92114
0.6316 Remote Similarity NPC216407
0.6316 Remote Similarity NPC106531
0.6316 Remote Similarity NPC170167
0.6308 Remote Similarity NPC248125
0.6308 Remote Similarity NPC284447
0.6296 Remote Similarity NPC328497
0.6296 Remote Similarity NPC324004
0.6286 Remote Similarity NPC469414
0.6286 Remote Similarity NPC155587
0.6286 Remote Similarity NPC138408
0.6286 Remote Similarity NPC226669
0.6286 Remote Similarity NPC193351
0.6286 Remote Similarity NPC329826
0.6275 Remote Similarity NPC307783
0.6275 Remote Similarity NPC216630
0.6275 Remote Similarity NPC149184
0.6275 Remote Similarity NPC171736
0.6275 Remote Similarity NPC196924
0.6275 Remote Similarity NPC209970

  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 NPC250919 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
0.72 Intermediate Similarity NPD2699 Approved
0.7115 Intermediate Similarity NPD622 Approved
0.7037 Intermediate Similarity NPD29 Approved
0.7037 Intermediate Similarity NPD28 Approved
0.6792 Remote Similarity NPD6125 Clinical (unspecified phase)
0.6792 Remote Similarity NPD5343 Approved
0.6786 Remote Similarity NPD3172 Approved
0.6731 Remote Similarity NPD3174 Discontinued
0.6667 Remote Similarity NPD4266 Approved
0.6667 Remote Similarity NPD3195 Phase 2
0.6667 Remote Similarity NPD3206 Approved
0.6667 Remote Similarity NPD3194 Approved
0.6667 Remote Similarity NPD3196 Approved
0.6531 Remote Similarity NPD9448 Phase 2
0.6531 Remote Similarity NPD633 Phase 3
0.6522 Remote Similarity NPD8039 Approved
0.6429 Remote Similarity NPD6927 Phase 3
0.6364 Remote Similarity NPD3173 Approved
0.6275 Remote Similarity NPD2270 Approved
0.625 Remote Similarity NPD3197 Phase 1
0.6226 Remote Similarity NPD6096 Approved
0.6226 Remote Similarity NPD6097 Approved
0.62 Remote Similarity NPD9655 Approved
0.619 Remote Similarity NPD3205 Discontinued
0.6154 Remote Similarity NPD387 Clinical (unspecified phase)
0.6102 Remote Similarity NPD3730 Approved
0.6102 Remote Similarity NPD3728 Approved
0.6032 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5926 Remote Similarity NPD3199 Clinical (unspecified phase)
0.5893 Remote Similarity NPD2266 Phase 2
0.5818 Remote Similarity NPD634 Phase 3
0.5818 Remote Similarity NPD4222 Approved
0.58 Remote Similarity NPD9449 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5672 Remote Similarity NPD2685 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