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: NPC313795

*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
NPT604 Individual Protein Serum albumin Homo sapiens Activity > 5.0 % PMID[574304]
NPT2 Others Unspecified Inhibition = 85.0 % PMID[574302]
NPT2 Others Unspecified IC50 = 20000.0 nM PMID[574302]
NPT29 Organism Rattus norvegicus Rattus norvegicus T/C = 0.94 n.a. PMID[574303]
NPT29 Organism Rattus norvegicus Rattus norvegicus T/C = 0.98 n.a. PMID[574303]
NPT29 Organism Rattus norvegicus Rattus norvegicus Selectivity ratio = 1.04 n.a. PMID[574303]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity > 73.0 % PMID[574303]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity > 63.0 % PMID[574303]
NPT35 Others n.a. CHI = 7.9 n.a. PMID[574304]
NPT2 Others Unspecified Activity = 18.0 % PMID[574304]
NPT26968 SINGLE PROTEIN Matrix protein 2 Influenza A virus Inhibition < 15.0 % PMID[574302]
NPT26968 SINGLE PROTEIN Matrix protein 2 Influenza A virus Inhibition = 33.0 % PMID[574302]

☑ 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 NPC313795 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
0.8298 Intermediate Similarity NPC316035
0.8085 Intermediate Similarity NPC314087
0.7872 Intermediate Similarity NPC14552
0.7647 Intermediate Similarity NPC102336
0.7647 Intermediate Similarity NPC36002
0.7619 Intermediate Similarity NPC328441
0.7551 Intermediate Similarity NPC294858
0.7292 Intermediate Similarity NPC108441
0.7292 Intermediate Similarity NPC77550
0.7273 Intermediate Similarity NPC162685
0.7222 Intermediate Similarity NPC3025
0.7143 Intermediate Similarity NPC147343
0.7143 Intermediate Similarity NPC176309
0.7143 Intermediate Similarity NPC223468
0.7143 Intermediate Similarity NPC84030
0.7143 Intermediate Similarity NPC287550
0.7143 Intermediate Similarity NPC198540
0.7091 Intermediate Similarity NPC135438
0.7091 Intermediate Similarity NPC236588
0.6964 Remote Similarity NPC474769
0.6964 Remote Similarity NPC189290
0.6964 Remote Similarity NPC47663
0.6957 Remote Similarity NPC160261
0.6957 Remote Similarity NPC469759
0.6909 Remote Similarity NPC264779
0.6897 Remote Similarity NPC71460
0.6897 Remote Similarity NPC148174
0.6897 Remote Similarity NPC218585
0.6875 Remote Similarity NPC144891
0.6842 Remote Similarity NPC95958
0.6833 Remote Similarity NPC260116
0.6833 Remote Similarity NPC80463
0.678 Remote Similarity NPC114891
0.678 Remote Similarity NPC290791
0.678 Remote Similarity NPC292419
0.6727 Remote Similarity NPC471269
0.6667 Remote Similarity NPC281540
0.6667 Remote Similarity NPC177022
0.6667 Remote Similarity NPC118937
0.6667 Remote Similarity NPC69149
0.6667 Remote Similarity NPC159654
0.6667 Remote Similarity NPC167995
0.6667 Remote Similarity NPC476735
0.6613 Remote Similarity NPC48079
0.6613 Remote Similarity NPC63190
0.6604 Remote Similarity NPC307022
0.6557 Remote Similarity NPC243469
0.6557 Remote Similarity NPC190827
0.6557 Remote Similarity NPC475943
0.6557 Remote Similarity NPC474380
0.6557 Remote Similarity NPC473276
0.6557 Remote Similarity NPC41577
0.6545 Remote Similarity NPC32222
0.6545 Remote Similarity NPC53209
0.6545 Remote Similarity NPC202146
0.6531 Remote Similarity NPC302939
0.6531 Remote Similarity NPC287331
0.6508 Remote Similarity NPC94192
0.6508 Remote Similarity NPC472741
0.6508 Remote Similarity NPC475893
0.6508 Remote Similarity NPC2648
0.6452 Remote Similarity NPC44122
0.6452 Remote Similarity NPC142712
0.6406 Remote Similarity NPC470833
0.6406 Remote Similarity NPC210323
0.6406 Remote Similarity NPC196197
0.6406 Remote Similarity NPC66407
0.6406 Remote Similarity NPC299948
0.6406 Remote Similarity NPC241085
0.6406 Remote Similarity NPC107919
0.6406 Remote Similarity NPC470830
0.6406 Remote Similarity NPC254037
0.6406 Remote Similarity NPC129829
0.64 Remote Similarity NPC240994
0.6393 Remote Similarity NPC101128
0.6393 Remote Similarity NPC94897
0.6383 Remote Similarity NPC221022
0.6379 Remote Similarity NPC215671
0.6379 Remote Similarity NPC475515
0.6379 Remote Similarity NPC87296
0.6349 Remote Similarity NPC473230
0.6349 Remote Similarity NPC204233
0.6349 Remote Similarity NPC475884
0.6346 Remote Similarity NPC100445
0.6333 Remote Similarity NPC41160
0.6333 Remote Similarity NPC79576
0.6333 Remote Similarity NPC282694
0.6333 Remote Similarity NPC194208
0.6316 Remote Similarity NPC39068
0.6316 Remote Similarity NPC179024
0.6308 Remote Similarity NPC192192
0.6308 Remote Similarity NPC282454
0.6308 Remote Similarity NPC231945
0.629 Remote Similarity NPC230047
0.629 Remote Similarity NPC19311
0.629 Remote Similarity NPC258595
0.629 Remote Similarity NPC64123
0.6271 Remote Similarity NPC185116
0.625 Remote Similarity NPC469987
0.625 Remote Similarity NPC473225
0.623 Remote Similarity NPC81615
0.6226 Remote Similarity NPC127997
0.6226 Remote Similarity NPC95969
0.6212 Remote Similarity NPC473279
0.6212 Remote Similarity NPC187471
0.6212 Remote Similarity NPC252182
0.6212 Remote Similarity NPC157422
0.6212 Remote Similarity NPC109457
0.6212 Remote Similarity NPC100586
0.6212 Remote Similarity NPC1340
0.6212 Remote Similarity NPC195530
0.6212 Remote Similarity NPC247195
0.6212 Remote Similarity NPC470071
0.6212 Remote Similarity NPC127094
0.6154 Remote Similarity NPC131892
0.6154 Remote Similarity NPC477820
0.6154 Remote Similarity NPC327728
0.6154 Remote Similarity NPC6120
0.6154 Remote Similarity NPC213178
0.614 Remote Similarity NPC67508
0.614 Remote Similarity NPC84824
0.6129 Remote Similarity NPC144650
0.6129 Remote Similarity NPC68656
0.6119 Remote Similarity NPC472341
0.6119 Remote Similarity NPC81759
0.6119 Remote Similarity NPC473238
0.6119 Remote Similarity NPC253805
0.6119 Remote Similarity NPC153719
0.6111 Remote Similarity NPC131623
0.6094 Remote Similarity NPC253303
0.6094 Remote Similarity NPC117607
0.6094 Remote Similarity NPC476928
0.6094 Remote Similarity NPC269077
0.6094 Remote Similarity NPC88454
0.6094 Remote Similarity NPC101307
0.6094 Remote Similarity NPC139207
0.6094 Remote Similarity NPC185874
0.6094 Remote Similarity NPC41542
0.6066 Remote Similarity NPC185547
0.6066 Remote Similarity NPC95804
0.6061 Remote Similarity NPC63588
0.6061 Remote Similarity NPC232925
0.6061 Remote Similarity NPC251201
0.6061 Remote Similarity NPC45296
0.6032 Remote Similarity NPC282619
0.6032 Remote Similarity NPC11555
0.6032 Remote Similarity NPC2728
0.6032 Remote Similarity NPC172613
0.6032 Remote Similarity NPC60837
0.6032 Remote Similarity NPC472946
0.6032 Remote Similarity NPC208198
0.6032 Remote Similarity NPC27243
0.6032 Remote Similarity NPC476737
0.6029 Remote Similarity NPC38426
0.6029 Remote Similarity NPC476736
0.6029 Remote Similarity NPC74639
0.6029 Remote Similarity NPC475793
0.6029 Remote Similarity NPC10476
0.6029 Remote Similarity NPC304499
0.6029 Remote Similarity NPC162164
0.6029 Remote Similarity NPC192501
0.6029 Remote Similarity NPC228994
0.6029 Remote Similarity NPC477508
0.6029 Remote Similarity NPC237510
0.6 Remote Similarity NPC276616
0.6 Remote Similarity NPC266578
0.6 Remote Similarity NPC475977
0.6 Remote Similarity NPC474954
0.6 Remote Similarity NPC245795
0.6 Remote Similarity NPC31187
0.6 Remote Similarity NPC180777
0.6 Remote Similarity NPC244790
0.6 Remote Similarity NPC260319
0.6 Remote Similarity NPC2568
0.6 Remote Similarity NPC281203
0.6 Remote Similarity NPC103647
0.6 Remote Similarity NPC469724
0.6 Remote Similarity NPC100917
0.6 Remote Similarity NPC283682
0.6 Remote Similarity NPC474756
0.6 Remote Similarity NPC470956
0.597 Remote Similarity NPC58057
0.597 Remote Similarity NPC320549
0.597 Remote Similarity NPC156277
0.597 Remote Similarity NPC127283
0.597 Remote Similarity NPC151018
0.597 Remote Similarity NPC89310
0.597 Remote Similarity NPC131506
0.597 Remote Similarity NPC478103
0.597 Remote Similarity NPC111234
0.597 Remote Similarity NPC301226
0.597 Remote Similarity NPC157777
0.597 Remote Similarity NPC8004
0.5968 Remote Similarity NPC209686
0.5968 Remote Similarity NPC236099
0.5968 Remote Similarity NPC249078
0.5968 Remote Similarity NPC174956
0.5962 Remote Similarity NPC473914
0.5942 Remote Similarity NPC91387
0.5942 Remote Similarity NPC270306

  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 NPC313795 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
0.7292 Intermediate Similarity NPD386 Approved
0.7292 Intermediate Similarity NPD388 Approved
0.7143 Intermediate Similarity NPD384 Approved
0.7143 Intermediate Similarity NPD385 Approved
0.6531 Remote Similarity NPD367 Approved
0.6508 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6508 Remote Similarity NPD5360 Phase 3
0.6406 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6308 Remote Similarity NPD4787 Phase 1
0.6212 Remote Similarity NPD4758 Discontinued
0.619 Remote Similarity NPD4224 Phase 2
0.6154 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6154 Remote Similarity NPD3699 Clinical (unspecified phase)
0.597 Remote Similarity NPD4809 Clinical (unspecified phase)
0.597 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5965 Remote Similarity NPD615 Clinical (unspecified phase)
0.5909 Remote Similarity NPD3698 Phase 2
0.5873 Remote Similarity NPD371 Approved
0.5821 Remote Similarity NPD4244 Approved
0.5821 Remote Similarity NPD4789 Approved
0.5821 Remote Similarity NPD4245 Approved
0.5797 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5781 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5735 Remote Similarity NPD4243 Approved
0.5735 Remote Similarity NPD6081 Approved
0.5714 Remote Similarity NPD3703 Phase 2
0.5694 Remote Similarity NPD5364 Discontinued
0.5686 Remote Similarity NPD1462 Approved
0.566 Remote Similarity NPD634 Phase 3
0.5634 Remote Similarity NPD6117 Approved
0.56 Remote Similarity NPD1460 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