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: NPC55336

*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
NPT176 Organism Artemia salina Artemia salina Activity = 89.8 % PMID[550690]

☑ 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 NPC55336 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
0.9694 High Similarity NPC315426
0.7524 Intermediate Similarity NPC475503
0.7524 Intermediate Similarity NPC45313
0.7358 Intermediate Similarity NPC197294
0.7358 Intermediate Similarity NPC8098
0.7358 Intermediate Similarity NPC183449
0.7333 Intermediate Similarity NPC70323
0.7333 Intermediate Similarity NPC35269
0.7333 Intermediate Similarity NPC262312
0.7333 Intermediate Similarity NPC23454
0.729 Intermediate Similarity NPC475646
0.7217 Intermediate Similarity NPC314306
0.717 Intermediate Similarity NPC256570
0.717 Intermediate Similarity NPC157353
0.717 Intermediate Similarity NPC192066
0.717 Intermediate Similarity NPC17290
0.717 Intermediate Similarity NPC158445
0.717 Intermediate Similarity NPC156782
0.717 Intermediate Similarity NPC3568
0.717 Intermediate Similarity NPC282088
0.717 Intermediate Similarity NPC54961
0.7143 Intermediate Similarity NPC182632
0.7143 Intermediate Similarity NPC282705
0.713 Intermediate Similarity NPC29501
0.7048 Intermediate Similarity NPC74672
0.7048 Intermediate Similarity NPC139782
0.7048 Intermediate Similarity NPC209047
0.7048 Intermediate Similarity NPC477866
0.7048 Intermediate Similarity NPC43074
0.7048 Intermediate Similarity NPC477865
0.7048 Intermediate Similarity NPC242503
0.7027 Intermediate Similarity NPC477198
0.6981 Remote Similarity NPC15851
0.6981 Remote Similarity NPC473604
0.6981 Remote Similarity NPC186840
0.6981 Remote Similarity NPC473581
0.6981 Remote Similarity NPC473950
0.6981 Remote Similarity NPC475125
0.6981 Remote Similarity NPC111567
0.6981 Remote Similarity NPC263545
0.6981 Remote Similarity NPC309898
0.6864 Remote Similarity NPC241597
0.6842 Remote Similarity NPC475918
0.6829 Remote Similarity NPC20035
0.6822 Remote Similarity NPC61894
0.6822 Remote Similarity NPC475603
0.6744 Remote Similarity NPC314361
0.6696 Remote Similarity NPC201128
0.6667 Remote Similarity NPC471263
0.6581 Remote Similarity NPC475150
0.656 Remote Similarity NPC469943
0.6538 Remote Similarity NPC228638
0.6531 Remote Similarity NPC314678
0.65 Remote Similarity NPC469865
0.6486 Remote Similarity NPC50902
0.6486 Remote Similarity NPC233273
0.6486 Remote Similarity NPC205546
0.6466 Remote Similarity NPC205176
0.646 Remote Similarity NPC315170
0.6429 Remote Similarity NPC471262
0.64 Remote Similarity NPC314482
0.6387 Remote Similarity NPC474891
0.6364 Remote Similarity NPC268327
0.6364 Remote Similarity NPC295444
0.6364 Remote Similarity NPC26932
0.6364 Remote Similarity NPC273215
0.6343 Remote Similarity NPC297058
0.6341 Remote Similarity NPC477554
0.6339 Remote Similarity NPC189764
0.6328 Remote Similarity NPC314512
0.6328 Remote Similarity NPC313342
0.6328 Remote Similarity NPC313333
0.6328 Remote Similarity NPC314451
0.6325 Remote Similarity NPC477000
0.6325 Remote Similarity NPC477001
0.6325 Remote Similarity NPC74035
0.632 Remote Similarity NPC313802
0.632 Remote Similarity NPC314268
0.632 Remote Similarity NPC477515
0.632 Remote Similarity NPC67917
0.6316 Remote Similarity NPC78189
0.6308 Remote Similarity NPC477793
0.6308 Remote Similarity NPC329919
0.6303 Remote Similarity NPC471636
0.6303 Remote Similarity NPC476034
0.6303 Remote Similarity NPC474969
0.6303 Remote Similarity NPC287572
0.629 Remote Similarity NPC477553
0.6283 Remote Similarity NPC189629
0.6283 Remote Similarity NPC175614
0.6279 Remote Similarity NPC315058
0.6279 Remote Similarity NPC237286
0.6271 Remote Similarity NPC472433
0.6261 Remote Similarity NPC255175
0.6261 Remote Similarity NPC225978
0.6261 Remote Similarity NPC206711
0.6261 Remote Similarity NPC271207
0.626 Remote Similarity NPC313962
0.626 Remote Similarity NPC471645
0.625 Remote Similarity NPC298484
0.625 Remote Similarity NPC473578
0.624 Remote Similarity NPC477555
0.6239 Remote Similarity NPC316186
0.623 Remote Similarity NPC279383
0.6218 Remote Similarity NPC250187
0.6214 Remote Similarity NPC473971
0.6214 Remote Similarity NPC475363
0.6214 Remote Similarity NPC473972
0.621 Remote Similarity NPC30196
0.6207 Remote Similarity NPC175531
0.6207 Remote Similarity NPC313234
0.6202 Remote Similarity NPC296686
0.6179 Remote Similarity NPC475988
0.6176 Remote Similarity NPC230889
0.6176 Remote Similarity NPC229655
0.616 Remote Similarity NPC6531
0.6146 Remote Similarity NPC477525
0.6139 Remote Similarity NPC473588
0.6139 Remote Similarity NPC78562
0.6134 Remote Similarity NPC101106
0.6134 Remote Similarity NPC135216
0.6124 Remote Similarity NPC315783
0.6107 Remote Similarity NPC314282
0.6107 Remote Similarity NPC473249
0.6103 Remote Similarity NPC472430
0.6098 Remote Similarity NPC474995
0.6098 Remote Similarity NPC1111
0.6098 Remote Similarity NPC261750
0.6087 Remote Similarity NPC167380
0.6082 Remote Similarity NPC315141
0.6082 Remote Similarity NPC129995
0.6077 Remote Similarity NPC204639
0.6071 Remote Similarity NPC475266
0.6071 Remote Similarity NPC309450
0.6071 Remote Similarity NPC304299
0.6071 Remote Similarity NPC475278
0.6071 Remote Similarity NPC71866
0.6071 Remote Similarity NPC247776
0.6053 Remote Similarity NPC25033
0.6053 Remote Similarity NPC119225
0.6053 Remote Similarity NPC476261
0.6053 Remote Similarity NPC470382
0.6053 Remote Similarity NPC471635
0.6032 Remote Similarity NPC316325
0.6029 Remote Similarity NPC472428
0.6029 Remote Similarity NPC471256
0.6019 Remote Similarity NPC476523
0.6 Remote Similarity NPC121857
0.6 Remote Similarity NPC70574
0.6 Remote Similarity NPC195645
0.6 Remote Similarity NPC165332
0.6 Remote Similarity NPC471255
0.6 Remote Similarity NPC314629
0.6 Remote Similarity NPC180722
0.5983 Remote Similarity NPC56298
0.5983 Remote Similarity NPC471628
0.5982 Remote Similarity NPC327253
0.5969 Remote Similarity NPC242692
0.5968 Remote Similarity NPC60432
0.5952 Remote Similarity NPC313813
0.595 Remote Similarity NPC313272
0.595 Remote Similarity NPC319537
0.5946 Remote Similarity NPC476742
0.5946 Remote Similarity NPC470284
0.5943 Remote Similarity NPC190008
0.5943 Remote Similarity NPC207657
0.5938 Remote Similarity NPC471023
0.5935 Remote Similarity NPC127578
0.5935 Remote Similarity NPC251122
0.5932 Remote Similarity NPC316250
0.5923 Remote Similarity NPC478138
0.5918 Remote Similarity NPC113224
0.5913 Remote Similarity NPC469739
0.5906 Remote Similarity NPC209734
0.5906 Remote Similarity NPC476741
0.5905 Remote Similarity NPC98750
0.5905 Remote Similarity NPC316807
0.59 Remote Similarity NPC103712
0.59 Remote Similarity NPC291196
0.5896 Remote Similarity NPC316205
0.5896 Remote Similarity NPC315387
0.5888 Remote Similarity NPC271772
0.5888 Remote Similarity NPC36927
0.5888 Remote Similarity NPC82799
0.5877 Remote Similarity NPC320552
0.5873 Remote Similarity NPC474984
0.5872 Remote Similarity NPC477199
0.5872 Remote Similarity NPC266718
0.5868 Remote Similarity NPC471259
0.5856 Remote Similarity NPC313658
0.5856 Remote Similarity NPC470282
0.5856 Remote Similarity NPC316138
0.5854 Remote Similarity NPC24389
0.5854 Remote Similarity NPC133625
0.5852 Remote Similarity NPC477988
0.585 Remote Similarity NPC476743
0.5849 Remote Similarity NPC314762
0.5849 Remote Similarity NPC321728
0.5849 Remote Similarity NPC100204
0.5849 Remote Similarity NPC83248

  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 NPC55336 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
0.7217 Intermediate Similarity NPD6429 Approved
0.7217 Intermediate Similarity NPD6430 Approved
0.7048 Intermediate Similarity NPD8522 Clinical (unspecified phase)
0.6967 Remote Similarity NPD6436 Phase 3
0.6864 Remote Similarity NPD3731 Phase 3
0.675 Remote Similarity NPD4831 Approved
0.675 Remote Similarity NPD4832 Approved
0.675 Remote Similarity NPD4830 Approved
0.6471 Remote Similarity NPD6421 Discontinued
0.6336 Remote Similarity NPD6914 Discontinued
0.6328 Remote Similarity NPD8299 Approved
0.6328 Remote Similarity NPD8341 Approved
0.6328 Remote Similarity NPD8340 Approved
0.6328 Remote Similarity NPD8342 Approved
0.6299 Remote Similarity NPD7623 Phase 3
0.6299 Remote Similarity NPD7624 Clinical (unspecified phase)
0.6271 Remote Similarity NPD5376 Approved
0.624 Remote Similarity NPD7641 Discontinued
0.6239 Remote Similarity NPD1407 Approved
0.622 Remote Similarity NPD8444 Approved
0.622 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6212 Remote Similarity NPD8390 Approved
0.6212 Remote Similarity NPD8392 Approved
0.6212 Remote Similarity NPD8391 Approved
0.6154 Remote Similarity NPD8451 Approved
0.6134 Remote Similarity NPD4211 Phase 1
0.6134 Remote Similarity NPD5357 Phase 1
0.6124 Remote Similarity NPD7829 Approved
0.6124 Remote Similarity NPD7830 Approved
0.6107 Remote Similarity NPD8448 Approved
0.6107 Remote Similarity NPD7747 Phase 1
0.6107 Remote Similarity NPD7746 Phase 1
0.6087 Remote Similarity NPD4282 Approved
0.6032 Remote Similarity NPD7500 Approved
0.6032 Remote Similarity NPD7508 Discontinued
0.6 Remote Similarity NPD7839 Suspended
0.5983 Remote Similarity NPD4838 Approved
0.5983 Remote Similarity NPD4835 Approved
0.5983 Remote Similarity NPD4837 Approved
0.5983 Remote Similarity NPD4836 Approved
0.5966 Remote Similarity NPD8045 Clinical (unspecified phase)
0.5887 Remote Similarity NPD7116 Clinical (unspecified phase)
0.5862 Remote Similarity NPD4228 Discovery
0.5773 Remote Similarity NPD3210 Clinical (unspecified phase)
0.5766 Remote Similarity NPD8449 Approved
0.5764 Remote Similarity NPD6681 Discovery
0.5758 Remote Similarity NPD7642 Approved
0.575 Remote Similarity NPD244 Clinical (unspecified phase)
0.5726 Remote Similarity NPD6428 Approved
0.5725 Remote Similarity NPD8450 Suspended
0.5704 Remote Similarity NPD6852 Discontinued
0.5702 Remote Similarity NPD2258 Approved
0.5702 Remote Similarity NPD2259 Approved
0.5672 Remote Similarity NPD8273 Phase 1
0.5641 Remote Similarity NPD5381 Approved
0.5641 Remote Similarity NPD5377 Approved
0.5641 Remote Similarity NPD5378 Approved
0.561 Remote Similarity NPD6640 Phase 3

  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