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: NPC314466

*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
NPT3968 Individual Protein Leucine aminopeptidase Homo sapiens Ki = 220.0 nM PMID[551919]
NPT1553 Individual Protein Aminopeptidase N Sus scrofa Ki = 20.0 nM PMID[551919]
NPT1553 Individual Protein Aminopeptidase N Sus scrofa Ki = 2000.0 nM PMID[551919]
NPT3968 Individual Protein Leucine aminopeptidase Homo sapiens Ki = 200.0 nM PMID[551919]
NPT3968 Individual Protein Leucine aminopeptidase Homo sapiens Ki = 20000.0 nM PMID[551919]
NPT1553 Individual Protein Aminopeptidase N Sus scrofa IC50 = 1100.0 nM PMID[551919]
NPT5896 Individual Protein Aminopeptidase A Homo sapiens Ki = 8000.0 nM PMID[551920]
NPT2553 Individual Protein Aminopeptidase N Homo sapiens Ki = 200.0 nM PMID[551920]
NPT5897 Individual Protein Cystinyl aminopeptidase Rattus norvegicus Ki = 20.0 nM PMID[551921]
NPT5897 Individual Protein Cystinyl aminopeptidase Rattus norvegicus Ki = 220.0 nM PMID[551921]
NPT3968 Individual Protein Leucine aminopeptidase Homo sapiens Ki = 30.0 nM PMID[551922]

☑ 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 NPC314466 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
0.7647 Intermediate Similarity NPC477730
0.7625 Intermediate Similarity NPC476248
0.7564 Intermediate Similarity NPC472579
0.7468 Intermediate Similarity NPC478256
0.7468 Intermediate Similarity NPC476285
0.7439 Intermediate Similarity NPC476324
0.7439 Intermediate Similarity NPC476130
0.7436 Intermediate Similarity NPC470110
0.7407 Intermediate Similarity NPC138435
0.7356 Intermediate Similarity NPC155670
0.7356 Intermediate Similarity NPC145748
0.7356 Intermediate Similarity NPC95478
0.7308 Intermediate Similarity NPC470109
0.7303 Intermediate Similarity NPC477728
0.7284 Intermediate Similarity NPC141325
0.7273 Intermediate Similarity NPC227051
0.7262 Intermediate Similarity NPC37681
0.7253 Intermediate Similarity NPC477729
0.725 Intermediate Similarity NPC476291
0.7179 Intermediate Similarity NPC470108
0.7143 Intermediate Similarity NPC472594
0.7125 Intermediate Similarity NPC314273
0.7125 Intermediate Similarity NPC193280
0.7108 Intermediate Similarity NPC472595
0.7067 Intermediate Similarity NPC321468
0.7067 Intermediate Similarity NPC327748
0.7059 Intermediate Similarity NPC316242
0.7051 Intermediate Similarity NPC41429
0.6988 Remote Similarity NPC43219
0.6977 Remote Similarity NPC315131
0.6977 Remote Similarity NPC315535
0.6977 Remote Similarity NPC478017
0.6974 Remote Similarity NPC329564
0.6974 Remote Similarity NPC327170
0.6905 Remote Similarity NPC86064
0.6842 Remote Similarity NPC317143
0.6842 Remote Similarity NPC316826
0.68 Remote Similarity NPC317147
0.679 Remote Similarity NPC195165
0.6789 Remote Similarity NPC477237
0.6757 Remote Similarity NPC327831
0.6711 Remote Similarity NPC190385
0.6667 Remote Similarity NPC55274
0.6667 Remote Similarity NPC477238
0.6623 Remote Similarity NPC254541
0.6623 Remote Similarity NPC320598
0.6622 Remote Similarity NPC316889
0.6622 Remote Similarity NPC321118
0.6593 Remote Similarity NPC320936
0.6591 Remote Similarity NPC473984
0.6579 Remote Similarity NPC318260
0.6562 Remote Similarity NPC270005
0.6562 Remote Similarity NPC208537
0.6548 Remote Similarity NPC477200
0.6506 Remote Similarity NPC474299
0.6506 Remote Similarity NPC473985
0.6506 Remote Similarity NPC474298
0.6506 Remote Similarity NPC475808
0.6506 Remote Similarity NPC28348
0.6494 Remote Similarity NPC328447
0.6494 Remote Similarity NPC189301
0.6494 Remote Similarity NPC176164
0.6471 Remote Similarity NPC315897
0.641 Remote Similarity NPC321536
0.6375 Remote Similarity NPC327252
0.6375 Remote Similarity NPC145627
0.631 Remote Similarity NPC126779
0.6292 Remote Similarity NPC191774
0.6282 Remote Similarity NPC472578
0.6279 Remote Similarity NPC474403
0.625 Remote Similarity NPC275715
0.6196 Remote Similarity NPC246005
0.6133 Remote Similarity NPC322946
0.6125 Remote Similarity NPC471129
0.6125 Remote Similarity NPC143722
0.6098 Remote Similarity NPC145658
0.6098 Remote Similarity NPC88898
0.6098 Remote Similarity NPC106216
0.6098 Remote Similarity NPC315744
0.6081 Remote Similarity NPC328378
0.6081 Remote Similarity NPC80350
0.6076 Remote Similarity NPC93861
0.6076 Remote Similarity NPC327895
0.6076 Remote Similarity NPC112224
0.6076 Remote Similarity NPC43169
0.6049 Remote Similarity NPC477644
0.6038 Remote Similarity NPC128303
0.6026 Remote Similarity NPC325985
0.6026 Remote Similarity NPC38463
0.6022 Remote Similarity NPC84128
0.6022 Remote Similarity NPC53858
0.602 Remote Similarity NPC474593
0.602 Remote Similarity NPC475801
0.6 Remote Similarity NPC476523
0.6 Remote Similarity NPC473599
0.5982 Remote Similarity NPC259586
0.5981 Remote Similarity NPC241394
0.596 Remote Similarity NPC474576
0.5949 Remote Similarity NPC8979
0.5946 Remote Similarity NPC153370
0.5946 Remote Similarity NPC227850
0.5929 Remote Similarity NPC470621
0.5929 Remote Similarity NPC222481
0.5909 Remote Similarity NPC477643
0.5909 Remote Similarity NPC320865
0.5909 Remote Similarity NPC477641
0.59 Remote Similarity NPC173763
0.59 Remote Similarity NPC315237
0.59 Remote Similarity NPC471098
0.59 Remote Similarity NPC62263
0.5897 Remote Similarity NPC322573
0.5872 Remote Similarity NPC15413
0.5867 Remote Similarity NPC62045
0.5867 Remote Similarity NPC162620
0.5867 Remote Similarity NPC245027
0.5865 Remote Similarity NPC475440
0.5862 Remote Similarity NPC477642
0.5844 Remote Similarity NPC329495
0.5833 Remote Similarity NPC475918
0.5833 Remote Similarity NPC174304
0.5833 Remote Similarity NPC325597
0.5825 Remote Similarity NPC473597
0.5814 Remote Similarity NPC306696
0.5814 Remote Similarity NPC107224
0.5814 Remote Similarity NPC250953
0.5814 Remote Similarity NPC319046
0.5789 Remote Similarity NPC296043
0.5784 Remote Similarity NPC470283
0.5765 Remote Similarity NPC474402
0.5758 Remote Similarity NPC193386
0.5752 Remote Similarity NPC471202
0.5752 Remote Similarity NPC63191
0.575 Remote Similarity NPC278209
0.5743 Remote Similarity NPC328646
0.5739 Remote Similarity NPC329216
0.5732 Remote Similarity NPC68974
0.5726 Remote Similarity NPC314992
0.5714 Remote Similarity NPC258824
0.5714 Remote Similarity NPC220234
0.5714 Remote Similarity NPC289691
0.57 Remote Similarity NPC39290
0.57 Remote Similarity NPC159369
0.5698 Remote Similarity NPC118524
0.569 Remote Similarity NPC2265
0.5676 Remote Similarity NPC298484
0.5676 Remote Similarity NPC297220
0.5673 Remote Similarity NPC160066
0.567 Remote Similarity NPC477199
0.5658 Remote Similarity NPC174246
0.5658 Remote Similarity NPC84636
0.5658 Remote Similarity NPC226027
0.5658 Remote Similarity NPC43204
0.5641 Remote Similarity NPC190184
0.5641 Remote Similarity NPC197087
0.5641 Remote Similarity NPC474322
0.5641 Remote Similarity NPC137327
0.5625 Remote Similarity NPC47135
0.5625 Remote Similarity NPC474312
0.5612 Remote Similarity NPC469363
0.5603 Remote Similarity NPC209734
0.56 Remote Similarity NPC292345
0.56 Remote Similarity NPC136159

  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 NPC314466 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
0.7308 Intermediate Similarity NPD2263 Discontinued
0.7125 Intermediate Similarity NPD3724 Clinical (unspecified phase)
0.7089 Intermediate Similarity NPD1429 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD7643 Phase 1
0.7045 Intermediate Similarity NPD4829 Discontinued
0.6977 Remote Similarity NPD7917 Clinical (unspecified phase)
0.6977 Remote Similarity NPD7918 Clinical (unspecified phase)
0.6966 Remote Similarity NPD3733 Clinical (unspecified phase)
0.6941 Remote Similarity NPD2689 Clinical (unspecified phase)
0.6804 Remote Similarity NPD6428 Approved
0.6771 Remote Similarity NPD8394 Approved
0.6711 Remote Similarity NPD9023 Clinical (unspecified phase)
0.6702 Remote Similarity NPD3716 Discontinued
0.6667 Remote Similarity NPD3187 Discontinued
0.6667 Remote Similarity NPD6944 Clinical (unspecified phase)
0.6628 Remote Similarity NPD1453 Phase 1
0.6625 Remote Similarity NPD1831 Phase 3
0.6494 Remote Similarity NPD9661 Approved
0.6477 Remote Similarity NPD3160 Suspended
0.6471 Remote Similarity NPD1825 Clinical (unspecified phase)
0.6458 Remote Similarity NPD4261 Phase 1
0.6392 Remote Similarity NPD6699 Clinical (unspecified phase)
0.6375 Remote Similarity NPD575 Clinical (unspecified phase)
0.631 Remote Similarity NPD4242 Approved
0.6292 Remote Similarity NPD4278 Clinical (unspecified phase)
0.6282 Remote Similarity NPD9433 Approved
0.625 Remote Similarity NPD8045 Clinical (unspecified phase)
0.625 Remote Similarity NPD574 Approved
0.619 Remote Similarity NPD4241 Registered
0.6133 Remote Similarity NPD9441 Phase 2
0.6078 Remote Similarity NPD8038 Phase 2
0.5977 Remote Similarity NPD2262 Clinical (unspecified phase)
0.5977 Remote Similarity NPD9446 Approved
0.5976 Remote Similarity NPD9676 Phase 3
0.5963 Remote Similarity NPD6941 Approved
0.5946 Remote Similarity NPD8614 Approved
0.5943 Remote Similarity NPD6122 Discontinued
0.5938 Remote Similarity NPD7760 Phase 2
0.5938 Remote Similarity NPD7759 Phase 2
0.5926 Remote Similarity NPD8175 Discontinued
0.5909 Remote Similarity NPD1147 Phase 2
0.5909 Remote Similarity NPD2256 Clinical (unspecified phase)
0.5882 Remote Similarity NPD886 Clinical (unspecified phase)
0.5882 Remote Similarity NPD7844 Discontinued
0.5882 Remote Similarity NPD7841 Clinical (unspecified phase)
0.5867 Remote Similarity NPD9018 Approved
0.5851 Remote Similarity NPD1448 Clinical (unspecified phase)
0.5843 Remote Similarity NPD366 Approved
0.5833 Remote Similarity NPD348 Approved
0.5814 Remote Similarity NPD337 Discontinued
0.581 Remote Similarity NPD6120 Clinical (unspecified phase)
0.5783 Remote Similarity NPD5375 Phase 3
0.5773 Remote Similarity NPD619 Phase 3
0.5726 Remote Similarity NPD2217 Approved
0.5726 Remote Similarity NPD2218 Phase 2
0.5696 Remote Similarity NPD1830 Clinical (unspecified phase)
0.5688 Remote Similarity NPD5376 Approved
0.5676 Remote Similarity NPD8306 Approved
0.5676 Remote Similarity NPD8305 Approved
0.5663 Remote Similarity NPD3192 Approved
0.5663 Remote Similarity NPD3193 Approved
0.5658 Remote Similarity NPD9017 Approved
0.5657 Remote Similarity NPD4759 Clinical (unspecified phase)
0.5641 Remote Similarity NPD8785 Approved
0.5632 Remote Similarity NPD9451 Clinical (unspecified phase)
0.5625 Remote Similarity NPD8087 Discontinued
0.5625 Remote Similarity NPD1805 Phase 2
0.5625 Remote Similarity NPD9454 Approved
0.5625 Remote Similarity NPD7345 Approved
0.5625 Remote Similarity NPD6421 Discontinued
0.5625 Remote Similarity NPD1804 Phase 2
0.5612 Remote Similarity NPD3723 Clinical (unspecified phase)
0.56 Remote Similarity NPD618 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