Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC56917

*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
NPT776 Organism Spodoptera littoralis Spodoptera littoralis LC50 > 100.0 ug.mL-1 PMID[495137]
NPT3472 Organism Theba pisana Theba pisana LD50 = 130.51 ug PMID[495137]
NPT3472 Organism Theba pisana Theba pisana LC50 = 7.72 ug.mL-1 PMID[495137]

☑ 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 NPC56917 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
0.9 High Similarity NPC51758
0.9 High Similarity NPC88079
0.9 High Similarity NPC68889
0.9 High Similarity NPC194586
0.9 High Similarity NPC180871
0.9 High Similarity NPC108494
0.9 High Similarity NPC67761
0.9 High Similarity NPC209279
0.7857 Intermediate Similarity NPC188596
0.766 Intermediate Similarity NPC474460
0.7381 Intermediate Similarity NPC255042
0.7381 Intermediate Similarity NPC182840
0.7381 Intermediate Similarity NPC29091
0.7381 Intermediate Similarity NPC103213
0.7347 Intermediate Similarity NPC68014
0.7347 Intermediate Similarity NPC35756
0.7111 Intermediate Similarity NPC116934
0.7059 Intermediate Similarity NPC474127
0.7045 Intermediate Similarity NPC269823
0.7 Intermediate Similarity NPC208638
0.6977 Remote Similarity NPC15934
0.6957 Remote Similarity NPC138935
0.6923 Remote Similarity NPC227135
0.6889 Remote Similarity NPC256766
0.6889 Remote Similarity NPC213538
0.6829 Remote Similarity NPC58957
0.6809 Remote Similarity NPC160628
0.6809 Remote Similarity NPC140501
0.675 Remote Similarity NPC63121
0.675 Remote Similarity NPC197356
0.6744 Remote Similarity NPC40434
0.6744 Remote Similarity NPC34873
0.6735 Remote Similarity NPC267110
0.6667 Remote Similarity NPC177112
0.6667 Remote Similarity NPC71755
0.6667 Remote Similarity NPC71506
0.6604 Remote Similarity NPC329686
0.66 Remote Similarity NPC221467
0.66 Remote Similarity NPC329773
0.6596 Remote Similarity NPC304079
0.6596 Remote Similarity NPC6963
0.6585 Remote Similarity NPC250734
0.6585 Remote Similarity NPC81989
0.6545 Remote Similarity NPC181872
0.6522 Remote Similarity NPC304151
0.6522 Remote Similarity NPC206906
0.6512 Remote Similarity NPC185839
0.65 Remote Similarity NPC206088
0.65 Remote Similarity NPC66577
0.6471 Remote Similarity NPC214584
0.6471 Remote Similarity NPC244038
0.6471 Remote Similarity NPC473672
0.6471 Remote Similarity NPC26906
0.6471 Remote Similarity NPC474495
0.6458 Remote Similarity NPC210560
0.6458 Remote Similarity NPC24824
0.6458 Remote Similarity NPC165651
0.641 Remote Similarity NPC138113
0.64 Remote Similarity NPC91765
0.64 Remote Similarity NPC153538
0.64 Remote Similarity NPC15912
0.6383 Remote Similarity NPC216921
0.6383 Remote Similarity NPC15162
0.6364 Remote Similarity NPC180840
0.6346 Remote Similarity NPC35519
0.6346 Remote Similarity NPC181255
0.6346 Remote Similarity NPC229046
0.6346 Remote Similarity NPC40417
0.6346 Remote Similarity NPC179169
0.6346 Remote Similarity NPC306195
0.6346 Remote Similarity NPC294358
0.6346 Remote Similarity NPC157781
0.6346 Remote Similarity NPC46565
0.6327 Remote Similarity NPC55063
0.6327 Remote Similarity NPC19834
0.6327 Remote Similarity NPC308331
0.6316 Remote Similarity NPC258788
0.6296 Remote Similarity NPC251666
0.6296 Remote Similarity NPC232247
0.6279 Remote Similarity NPC79544
0.6279 Remote Similarity NPC38497
0.6275 Remote Similarity NPC182102
0.6275 Remote Similarity NPC27264
0.6275 Remote Similarity NPC26960
0.6275 Remote Similarity NPC328784
0.6275 Remote Similarity NPC72699
0.6275 Remote Similarity NPC291437
0.625 Remote Similarity NPC226848
0.625 Remote Similarity NPC155025
0.625 Remote Similarity NPC60288
0.625 Remote Similarity NPC101616
0.6226 Remote Similarity NPC474496
0.6226 Remote Similarity NPC217188
0.6207 Remote Similarity NPC55376
0.62 Remote Similarity NPC91044
0.619 Remote Similarity NPC12889
0.6182 Remote Similarity NPC48891
0.6182 Remote Similarity NPC274396
0.617 Remote Similarity NPC46248
0.617 Remote Similarity NPC249801
0.6154 Remote Similarity NPC262789
0.6154 Remote Similarity NPC71053
0.6154 Remote Similarity NPC43053
0.6154 Remote Similarity NPC148056
0.6154 Remote Similarity NPC64176
0.6154 Remote Similarity NPC151782
0.6154 Remote Similarity NPC59408
0.6154 Remote Similarity NPC288991
0.6154 Remote Similarity NPC93639
0.614 Remote Similarity NPC122239
0.614 Remote Similarity NPC475931
0.6122 Remote Similarity NPC269074
0.6111 Remote Similarity NPC184014
0.6111 Remote Similarity NPC246519
0.6111 Remote Similarity NPC132669
0.6111 Remote Similarity NPC189677
0.6111 Remote Similarity NPC44193
0.6111 Remote Similarity NPC269800
0.6111 Remote Similarity NPC14234
0.6102 Remote Similarity NPC174956
0.6078 Remote Similarity NPC248884
0.6078 Remote Similarity NPC31194
0.6078 Remote Similarity NPC85079
0.6078 Remote Similarity NPC62755
0.6066 Remote Similarity NPC267027
0.6042 Remote Similarity NPC270796
0.6042 Remote Similarity NPC252978
0.6038 Remote Similarity NPC151919
0.6034 Remote Similarity NPC66020
0.6034 Remote Similarity NPC471081
0.6034 Remote Similarity NPC99487
0.6034 Remote Similarity NPC176621
0.6034 Remote Similarity NPC240506
0.6034 Remote Similarity NPC469694
0.6 Remote Similarity NPC35141
0.6 Remote Similarity NPC300593
0.6 Remote Similarity NPC92863
0.6 Remote Similarity NPC180575
0.6 Remote Similarity NPC281590
0.6 Remote Similarity NPC297280
0.6 Remote Similarity NPC124183
0.6 Remote Similarity NPC298299
0.6 Remote Similarity NPC148163
0.6 Remote Similarity NPC155880
0.6 Remote Similarity NPC130209
0.6 Remote Similarity NPC148216
0.6 Remote Similarity NPC87137
0.6 Remote Similarity NPC218525
0.6 Remote Similarity NPC474644
0.6 Remote Similarity NPC115959
0.6 Remote Similarity NPC123965
0.5968 Remote Similarity NPC73603
0.5965 Remote Similarity NPC471619
0.5962 Remote Similarity NPC267692
0.5962 Remote Similarity NPC473913
0.5962 Remote Similarity NPC474642
0.5962 Remote Similarity NPC249670
0.5962 Remote Similarity NPC131623
0.5962 Remote Similarity NPC225974
0.5962 Remote Similarity NPC307435
0.5962 Remote Similarity NPC20934
0.5962 Remote Similarity NPC288381
0.5957 Remote Similarity NPC221250
0.5952 Remote Similarity NPC266979
0.5952 Remote Similarity NPC213749
0.5932 Remote Similarity NPC64985
0.5932 Remote Similarity NPC225342
0.5932 Remote Similarity NPC207007
0.5932 Remote Similarity NPC68679
0.5932 Remote Similarity NPC469728
0.5932 Remote Similarity NPC321867
0.5932 Remote Similarity NPC210346
0.5918 Remote Similarity NPC108195
0.5909 Remote Similarity NPC282119
0.5902 Remote Similarity NPC308844
0.5893 Remote Similarity NPC249645
0.5893 Remote Similarity NPC4881
0.5893 Remote Similarity NPC473865
0.5893 Remote Similarity NPC474643
0.5893 Remote Similarity NPC55412
0.587 Remote Similarity NPC277382
0.587 Remote Similarity NPC171978
0.587 Remote Similarity NPC217923
0.5862 Remote Similarity NPC469321
0.5854 Remote Similarity NPC28077
0.5854 Remote Similarity NPC242117
0.5849 Remote Similarity NPC243539
0.5849 Remote Similarity NPC54542
0.5849 Remote Similarity NPC304223
0.5849 Remote Similarity NPC145032
0.5849 Remote Similarity NPC267340
0.5849 Remote Similarity NPC178586
0.5849 Remote Similarity NPC48162
0.5833 Remote Similarity NPC474480
0.5833 Remote Similarity NPC81615
0.5833 Remote Similarity NPC473508
0.5833 Remote Similarity NPC190049
0.5818 Remote Similarity NPC256209
0.5818 Remote Similarity NPC110732
0.5818 Remote Similarity NPC49059

  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 NPC56917 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
0.6809 Remote Similarity NPD4265 Approved
0.64 Remote Similarity NPD4220 Pre-registration
0.6304 Remote Similarity NPD9301 Approved
0.6304 Remote Similarity NPD9300 Approved
0.6222 Remote Similarity NPD5783 Phase 3
0.6042 Remote Similarity NPD5326 Phase 3
0.6 Remote Similarity NPD342 Phase 1
0.5932 Remote Similarity NPD368 Approved
0.5893 Remote Similarity NPD4219 Approved
0.58 Remote Similarity NPD4222 Approved
0.58 Remote Similarity NPD39 Approved
0.569 Remote Similarity NPD585 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