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  
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Similar NPs/Drugs  

  Natural Product: NPC129756

*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
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Inhibition = 6.0 % PMID[537937]
NPT217 Individual Protein Adenosine A2a receptor Homo sapiens Inhibition = 19.0 % PMID[537937]
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Inhibition = 32.0 % PMID[537937]

☑ 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 NPC129756 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
0.9462 High Similarity NPC33996
0.9323 High Similarity NPC229974
0.9318 High Similarity NPC317821
0.9185 High Similarity NPC21448
0.9185 High Similarity NPC107374
0.9185 High Similarity NPC156461
0.9118 High Similarity NPC164665
0.9118 High Similarity NPC189068
0.9051 High Similarity NPC219313
0.9051 High Similarity NPC269827
0.9051 High Similarity NPC309832
0.903 High Similarity NPC161659
0.903 High Similarity NPC209525
0.8897 High Similarity NPC314152
0.8794 High Similarity NPC85689
0.8794 High Similarity NPC185991
0.8794 High Similarity NPC211025
0.8786 High Similarity NPC136349
0.8732 High Similarity NPC472816
0.8732 High Similarity NPC321814
0.8723 High Similarity NPC150853
0.8671 High Similarity NPC130586
0.8671 High Similarity NPC302778
0.8671 High Similarity NPC164952
0.8671 High Similarity NPC212551
0.8621 High Similarity NPC239737
0.8611 High Similarity NPC174802
0.8601 High Similarity NPC328479
0.8582 High Similarity NPC121222
0.8552 High Similarity NPC224076
0.8493 Intermediate Similarity NPC226245
0.8493 Intermediate Similarity NPC316618
0.8472 Intermediate Similarity NPC207633
0.8403 Intermediate Similarity NPC161224
0.8311 Intermediate Similarity NPC195140
0.8243 Intermediate Similarity NPC54320
0.8243 Intermediate Similarity NPC93365
0.8243 Intermediate Similarity NPC313754
0.8243 Intermediate Similarity NPC311197
0.8212 Intermediate Similarity NPC323091
0.8176 Intermediate Similarity NPC52238
0.8058 Intermediate Similarity NPC320818
0.8039 Intermediate Similarity NPC324484
0.7987 Intermediate Similarity NPC325906
0.7975 Intermediate Similarity NPC189261
0.7885 Intermediate Similarity NPC290959
0.7871 Intermediate Similarity NPC261595
0.7821 Intermediate Similarity NPC324033
0.7821 Intermediate Similarity NPC321458
0.7799 Intermediate Similarity NPC326529
0.775 Intermediate Similarity NPC319100
0.775 Intermediate Similarity NPC324198
0.7688 Intermediate Similarity NPC313897
0.7658 Intermediate Similarity NPC326082
0.7552 Intermediate Similarity NPC61198
0.7483 Intermediate Similarity NPC262926
0.7386 Intermediate Similarity NPC321052
0.7365 Intermediate Similarity NPC24589
0.7343 Intermediate Similarity NPC57279
0.7337 Intermediate Similarity NPC78941
0.7337 Intermediate Similarity NPC282458
0.7329 Intermediate Similarity NPC30326
0.7292 Intermediate Similarity NPC319221
0.7287 Intermediate Similarity NPC476564
0.7267 Intermediate Similarity NPC274384
0.7267 Intermediate Similarity NPC89147
0.7226 Intermediate Similarity NPC327579
0.7222 Intermediate Similarity NPC324009
0.72 Intermediate Similarity NPC251233
0.72 Intermediate Similarity NPC211820
0.7188 Intermediate Similarity NPC174114
0.7188 Intermediate Similarity NPC87981
0.7181 Intermediate Similarity NPC186619
0.7152 Intermediate Similarity NPC177169
0.7105 Intermediate Similarity NPC232408
0.7105 Intermediate Similarity NPC64705
0.7099 Intermediate Similarity NPC33382
0.7086 Intermediate Similarity NPC318590
0.7083 Intermediate Similarity NPC104011
0.7083 Intermediate Similarity NPC246193
0.7055 Intermediate Similarity NPC168702
0.7055 Intermediate Similarity NPC125659
0.7039 Intermediate Similarity NPC317746
0.7032 Intermediate Similarity NPC326694
0.702 Intermediate Similarity NPC74306
0.702 Intermediate Similarity NPC315642
0.7015 Intermediate Similarity NPC4837
0.7015 Intermediate Similarity NPC312187
0.6972 Remote Similarity NPC248007
0.697 Remote Similarity NPC222174
0.6944 Remote Similarity NPC276373
0.6936 Remote Similarity NPC313514
0.6906 Remote Similarity NPC5802
0.6868 Remote Similarity NPC157821
0.6767 Remote Similarity NPC18335
0.6761 Remote Similarity NPC139776
0.675 Remote Similarity NPC472834
0.6748 Remote Similarity NPC321393
0.6735 Remote Similarity NPC287876
0.6707 Remote Similarity NPC14590
0.6667 Remote Similarity NPC14330
0.6552 Remote Similarity NPC109322
0.6494 Remote Similarity NPC296437
0.6479 Remote Similarity NPC68938
0.6462 Remote Similarity NPC250178
0.6452 Remote Similarity NPC470266
0.6433 Remote Similarity NPC217656
0.6392 Remote Similarity NPC89139
0.6369 Remote Similarity NPC476433
0.6369 Remote Similarity NPC476528
0.6329 Remote Similarity NPC476522
0.6329 Remote Similarity NPC476520
0.6329 Remote Similarity NPC476013
0.6329 Remote Similarity NPC474986
0.6322 Remote Similarity NPC164845
0.6312 Remote Similarity NPC476408
0.6303 Remote Similarity NPC472833
0.6289 Remote Similarity NPC476521
0.6273 Remote Similarity NPC244700
0.6268 Remote Similarity NPC313547
0.6259 Remote Similarity NPC5707
0.625 Remote Similarity NPC476561
0.625 Remote Similarity NPC189314
0.6238 Remote Similarity NPC107160
0.619 Remote Similarity NPC472832
0.619 Remote Similarity NPC18308
0.6174 Remote Similarity NPC180493
0.6167 Remote Similarity NPC265111
0.6146 Remote Similarity NPC160666
0.6124 Remote Similarity NPC473585
0.6073 Remote Similarity NPC103388
0.6058 Remote Similarity NPC158055
0.6043 Remote Similarity NPC476099
0.6 Remote Similarity NPC119133
0.599 Remote Similarity NPC21461
0.5929 Remote Similarity NPC476562
0.587 Remote Similarity NPC293163
0.5862 Remote Similarity NPC256849
0.5857 Remote Similarity NPC59314
0.5833 Remote Similarity NPC47936
0.5782 Remote Similarity NPC63433
0.5753 Remote Similarity NPC303899
0.5753 Remote Similarity NPC41958
0.5745 Remote Similarity NPC10466
0.5663 Remote Similarity NPC197068
0.5644 Remote Similarity NPC76544
0.5644 Remote Similarity NPC167285
0.5644 Remote Similarity NPC226184
0.5629 Remote Similarity NPC252603
0.56 Remote Similarity NPC278549

  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 NPC129756 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
0.9185 High Similarity NPD249 Approved
0.9185 High Similarity NPD250 Approved
0.9051 High Similarity NPD186 Discovery
0.9051 High Similarity NPD195 Approved
0.8897 High Similarity NPD185 Approved
0.8889 High Similarity NPD193 Suspended
0.8794 High Similarity NPD283 Approved
0.8786 High Similarity NPD548 Clinical (unspecified phase)
0.8768 High Similarity NPD166 Approved
0.8671 High Similarity NPD1750 Clinical (unspecified phase)
0.8671 High Similarity NPD242 Approved
0.8671 High Similarity NPD3107 Discontinued
0.8671 High Similarity NPD338 Approved
0.8671 High Similarity NPD1369 Phase 2
0.8611 High Similarity NPD339 Approved
0.8552 High Similarity NPD169 Phase 2
0.8493 Intermediate Similarity NPD2646 Discontinued
0.8493 Intermediate Similarity NPD1732 Phase 3
0.8493 Intermediate Similarity NPD2624 Phase 2
0.8411 Intermediate Similarity NPD2647 Phase 3
0.8358 Intermediate Similarity NPD248 Discontinued
0.8243 Intermediate Similarity NPD219 Phase 3
0.8243 Intermediate Similarity NPD217 Approved
0.8243 Intermediate Similarity NPD220 Clinical (unspecified phase)
0.8243 Intermediate Similarity NPD216 Approved
0.8243 Intermediate Similarity NPD546 Clinical (unspecified phase)
0.8243 Intermediate Similarity NPD218 Approved
0.8163 Intermediate Similarity NPD213 Clinical (unspecified phase)
0.8163 Intermediate Similarity NPD214 Approved
0.8141 Intermediate Similarity NPD5666 Phase 2
0.8015 Intermediate Similarity NPD9633 Phase 3
0.7987 Intermediate Similarity NPD1777 Approved
0.7987 Intermediate Similarity NPD1776 Approved
0.7941 Intermediate Similarity NPD870 Clinical (unspecified phase)
0.7926 Intermediate Similarity NPD9408 Phase 3
0.7871 Intermediate Similarity NPD247 Clinical (unspecified phase)
0.7756 Intermediate Similarity NPD7988 Suspended
0.775 Intermediate Similarity NPD4171 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD516 Clinical (unspecified phase)
0.7716 Intermediate Similarity NPD4716 Approved
0.7702 Intermediate Similarity NPD1412 Clinical (unspecified phase)
0.7698 Intermediate Similarity NPD9632 Phase 3
0.7697 Intermediate Similarity NPD5682 Phase 3
0.7697 Intermediate Similarity NPD5683 Clinical (unspecified phase)
0.7697 Intermediate Similarity NPD5684 Clinical (unspecified phase)
0.7669 Intermediate Similarity NPD4744 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD7158 Phase 1
0.759 Intermediate Similarity NPD6417 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD1692 Approved
0.7564 Intermediate Similarity NPD3083 Approved
0.7552 Intermediate Similarity NPD252 Clinical (unspecified phase)
0.7361 Intermediate Similarity NPD194 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD307 Approved
0.7347 Intermediate Similarity NPD3696 Approved
0.7347 Intermediate Similarity NPD3695 Approved
0.7347 Intermediate Similarity NPD549 Approved
0.7294 Intermediate Similarity NPD2630 Approved
0.7294 Intermediate Similarity NPD2631 Clinical (unspecified phase)
0.7294 Intermediate Similarity NPD2632 Approved
0.7279 Intermediate Similarity NPD9606 Approved
0.7226 Intermediate Similarity NPD9607 Approved
0.7161 Intermediate Similarity NPD536 Clinical (unspecified phase)
0.7161 Intermediate Similarity NPD231 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD171 Discontinued
0.7143 Intermediate Similarity NPD3708 Phase 2
0.7086 Intermediate Similarity NPD4240 Approved
0.7059 Intermediate Similarity NPD9374 Approved
0.7037 Intermediate Similarity NPD9373 Approved
0.702 Intermediate Similarity NPD582 Approved
0.6993 Remote Similarity NPD1730 Discontinued
0.6972 Remote Similarity NPD9084 Phase 2
0.6954 Remote Similarity NPD1431 Approved
0.6954 Remote Similarity NPD1430 Approved
0.6939 Remote Similarity NPD1058 Discontinued
0.6936 Remote Similarity NPD7138 Phase 2
0.6923 Remote Similarity NPD2965 Clinical (unspecified phase)
0.6885 Remote Similarity NPD2877 Clinical (unspecified phase)
0.6885 Remote Similarity NPD2876 Phase 3
0.6832 Remote Similarity NPD4074 Clinical (unspecified phase)
0.6815 Remote Similarity NPD3085 Phase 1
0.6812 Remote Similarity NPD9584 Phase 2
0.6811 Remote Similarity NPD2824 Phase 2
0.6803 Remote Similarity NPD282 Approved
0.6772 Remote Similarity NPD3086 Phase 3
0.6767 Remote Similarity NPD8836 Approved
0.6761 Remote Similarity NPD4054 Clinical (unspecified phase)
0.6757 Remote Similarity NPD545 Clinical (unspecified phase)
0.6757 Remote Similarity NPD547 Clinical (unspecified phase)
0.6755 Remote Similarity NPD1808 Phase 1
0.6735 Remote Similarity NPD8829 Clinical (unspecified phase)
0.6725 Remote Similarity NPD1046 Clinical (unspecified phase)
0.6711 Remote Similarity NPD9083 Clinical (unspecified phase)
0.669 Remote Similarity NPD281 Approved
0.6667 Remote Similarity NPD2902 Phase 2
0.6667 Remote Similarity NPD2903 Clinical (unspecified phase)
0.6667 Remote Similarity NPD798 Discontinued
0.6625 Remote Similarity NPD9605 Phase 3
0.6623 Remote Similarity NPD1121 Approved
0.6623 Remote Similarity NPD1120 Approved
0.66 Remote Similarity NPD209 Clinical (unspecified phase)
0.6599 Remote Similarity NPD1128 Approved
0.6599 Remote Similarity NPD1127 Approved
0.6582 Remote Similarity NPD775 Approved
0.6566 Remote Similarity NPD527 Clinical (unspecified phase)
0.6562 Remote Similarity NPD353 Discontinued
0.6531 Remote Similarity NPD515 Phase 1
0.6517 Remote Similarity NPD207 Discontinued
0.6497 Remote Similarity NPD1063 Phase 2
0.6475 Remote Similarity NPD9375 Discontinued
0.6474 Remote Similarity NPD4495 Phase 1
0.6458 Remote Similarity NPD9409 Discontinued
0.6447 Remote Similarity NPD9484 Clinical (unspecified phase)
0.6447 Remote Similarity NPD1119 Phase 2
0.6429 Remote Similarity NPD799 Phase 1
0.6423 Remote Similarity NPD1816 Clinical (unspecified phase)
0.6415 Remote Similarity NPD7531 Clinical (unspecified phase)
0.641 Remote Similarity NPD2253 Discontinued
0.6405 Remote Similarity NPD535 Approved
0.6397 Remote Similarity NPD9626 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1368 Approved
0.6333 Remote Similarity NPD2152 Clinical (unspecified phase)
0.631 Remote Similarity NPD4458 Phase 2
0.631 Remote Similarity NPD2593 Clinical (unspecified phase)
0.631 Remote Similarity NPD4459 Clinical (unspecified phase)
0.6276 Remote Similarity NPD5080 Phase 2
0.6259 Remote Similarity NPD8830 Phase 3
0.6258 Remote Similarity NPD6112 Approved
0.625 Remote Similarity NPD8833 Approved
0.625 Remote Similarity NPD8831 Approved
0.6224 Remote Similarity NPD5079 Phase 2
0.619 Remote Similarity NPD5486 Discontinued
0.6174 Remote Similarity NPD78 Approved
0.6174 Remote Similarity NPD9544 Approved
0.6164 Remote Similarity NPD580 Discontinued
0.6159 Remote Similarity NPD7842 Phase 2
0.6111 Remote Similarity NPD757 Phase 3
0.6096 Remote Similarity NPD578 Discontinued
0.6096 Remote Similarity NPD9360 Approved
0.6094 Remote Similarity NPD5458 Discontinued
0.6081 Remote Similarity NPD2221 Clinical (unspecified phase)
0.6062 Remote Similarity NPD1117 Clinical (unspecified phase)
0.6058 Remote Similarity NPD6840 Approved
0.6058 Remote Similarity NPD7502 Clinical (unspecified phase)
0.6053 Remote Similarity NPD1356 Approved
0.6053 Remote Similarity NPD1355 Clinical (unspecified phase)
0.6053 Remote Similarity NPD1354 Approved
0.6038 Remote Similarity NPD1118 Discontinued
0.6025 Remote Similarity NPD9704 Approved
0.6012 Remote Similarity NPD1017 Clinical (unspecified phase)
0.6 Remote Similarity NPD9291 Approved
0.5897 Remote Similarity NPD796 Phase 2
0.5882 Remote Similarity NPD1085 Approved
0.5882 Remote Similarity NPD1775 Approved
0.5862 Remote Similarity NPD9358 Approved
0.5862 Remote Similarity NPD9359 Approved
0.5857 Remote Similarity NPD8837 Clinical (unspecified phase)
0.5855 Remote Similarity NPD579 Clinical (unspecified phase)
0.5853 Remote Similarity NPD8250 Phase 2
0.5847 Remote Similarity NPD2456 Phase 2
0.5847 Remote Similarity NPD2457 Phase 2
0.5843 Remote Similarity NPD4089 Clinical (unspecified phase)
0.58 Remote Similarity NPD9290 Approved
0.5784 Remote Similarity NPD3913 Clinical (unspecified phase)
0.5784 Remote Similarity NPD2591 Phase 2
0.5779 Remote Similarity NPD9366 Approved
0.5772 Remote Similarity NPD237 Clinical (unspecified phase)
0.575 Remote Similarity NPD9550 Approved
0.575 Remote Similarity NPD9551 Approved
0.5739 Remote Similarity NPD5269 Clinical (unspecified phase)
0.5724 Remote Similarity NPD4262 Discontinued
0.5694 Remote Similarity NPD9416 Phase 3
0.5694 Remote Similarity NPD9417 Phase 3
0.5674 Remote Similarity NPD3849 Clinical (unspecified phase)
0.5664 Remote Similarity NPD9415 Clinical (unspecified phase)
0.566 Remote Similarity NPD5627 Approved
0.5659 Remote Similarity NPD534 Phase 2
0.5659 Remote Similarity NPD537 Phase 2
0.5659 Remote Similarity NPD4555 Clinical (unspecified phase)
0.5657 Remote Similarity NPD2451 Phase 2
0.5657 Remote Similarity NPD2452 Phase 2
0.5657 Remote Similarity NPD2450 Phase 2
0.5657 Remote Similarity NPD2453 Phase 2
0.5655 Remote Similarity NPD613 Phase 2
0.5629 Remote Similarity NPD9292 Approved
0.5629 Remote Similarity NPD9288 Approved
0.5629 Remote Similarity NPD9289 Approved
0.5629 Remote Similarity NPD76 Approved
0.5621 Remote Similarity NPD306 Approved
0.5615 Remote Similarity NPD5757 Discontinued
0.5613 Remote Similarity NPD4812 Phase 1
0.5607 Remote Similarity NPD5337 Phase 1
0.5607 Remote Similarity NPD5336 Phase 1
0.5606 Remote Similarity NPD7323 Phase 2
0.5605 Remote Similarity NPD9571 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