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: NPC314361

*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
NPT20 Organism Candida albicans Candida albicans MIC = 4.0 ug.mL-1 PMID[451687]
NPT554 Organism Candida glabrata Candida glabrata MIC = 4.0 ug.mL-1 PMID[451687]
NPT820 Organism Clavispora lusitaniae Clavispora lusitaniae MIC = 4.0 ug.mL-1 PMID[451687]
NPT186 Organism Candida tropicalis Candida tropicalis MIC = 4.0 ug.mL-1 PMID[451687]
NPT187 Organism Issatchenkia orientalis Pichia kudriavzevii MIC = 4.0 ug.mL-1 PMID[451687]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 4.0 ug.mL-1 PMID[451687]
NPT87 Organism Aspergillus fumigatus Aspergillus fumigatus MIC = 16.0 ug.mL-1 PMID[451687]
NPT185 Organism Aspergillus flavus Aspergillus flavus MIC >= 8.0 ug.mL-1 PMID[451687]
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans MIC = 4.0 ug.mL-1 PMID[451687]

☑ 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 NPC314361 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
0.7692 Intermediate Similarity NPC477515
0.7692 Intermediate Similarity NPC313802
0.7692 Intermediate Similarity NPC67917
0.7692 Intermediate Similarity NPC314268
0.7674 Intermediate Similarity NPC316325
0.7594 Intermediate Similarity NPC315783
0.7576 Intermediate Similarity NPC315915
0.754 Intermediate Similarity NPC133729
0.7537 Intermediate Similarity NPC469494
0.7364 Intermediate Similarity NPC469865
0.7348 Intermediate Similarity NPC296361
0.7313 Intermediate Similarity NPC469515
0.7279 Intermediate Similarity NPC316249
0.7273 Intermediate Similarity NPC6531
0.7246 Intermediate Similarity NPC477793
0.7246 Intermediate Similarity NPC329919
0.7234 Intermediate Similarity NPC78189
0.7206 Intermediate Similarity NPC314629
0.7203 Intermediate Similarity NPC230889
0.7197 Intermediate Similarity NPC30196
0.7188 Intermediate Similarity NPC475150
0.7174 Intermediate Similarity NPC473249
0.7153 Intermediate Similarity NPC314451
0.7153 Intermediate Similarity NPC313333
0.7153 Intermediate Similarity NPC313342
0.7153 Intermediate Similarity NPC314512
0.7143 Intermediate Similarity NPC59751
0.7143 Intermediate Similarity NPC27413
0.7143 Intermediate Similarity NPC271621
0.7133 Intermediate Similarity NPC472430
0.7132 Intermediate Similarity NPC473578
0.7121 Intermediate Similarity NPC471645
0.712 Intermediate Similarity NPC316250
0.7111 Intermediate Similarity NPC473808
0.7099 Intermediate Similarity NPC261750
0.7099 Intermediate Similarity NPC1111
0.7071 Intermediate Similarity NPC316205
0.7071 Intermediate Similarity NPC315387
0.7068 Intermediate Similarity NPC7905
0.7068 Intermediate Similarity NPC315652
0.7063 Intermediate Similarity NPC472428
0.705 Intermediate Similarity NPC314282
0.7031 Intermediate Similarity NPC472615
0.7031 Intermediate Similarity NPC201128
0.6985 Remote Similarity NPC314482
0.6977 Remote Similarity NPC315531
0.6972 Remote Similarity NPC316401
0.697 Remote Similarity NPC60432
0.6957 Remote Similarity NPC318445
0.6957 Remote Similarity NPC316133
0.6947 Remote Similarity NPC477997
0.6935 Remote Similarity NPC165332
0.6935 Remote Similarity NPC195645
0.6935 Remote Similarity NPC180722
0.6917 Remote Similarity NPC5485
0.6899 Remote Similarity NPC475918
0.6889 Remote Similarity NPC475642
0.6853 Remote Similarity NPC139585
0.6822 Remote Similarity NPC472616
0.68 Remote Similarity NPC193579
0.6786 Remote Similarity NPC204639
0.6774 Remote Similarity NPC5418
0.6767 Remote Similarity NPC170375
0.6755 Remote Similarity NPC298067
0.6755 Remote Similarity NPC214821
0.6744 Remote Similarity NPC55336
0.6742 Remote Similarity NPC24389
0.6718 Remote Similarity NPC315426
0.6691 Remote Similarity NPC156379
0.6691 Remote Similarity NPC314293
0.6691 Remote Similarity NPC475383
0.6689 Remote Similarity NPC298469
0.6688 Remote Similarity NPC36463
0.6688 Remote Similarity NPC298005
0.6667 Remote Similarity NPC61717
0.6667 Remote Similarity NPC244380
0.6667 Remote Similarity NPC475503
0.6667 Remote Similarity NPC477198
0.6644 Remote Similarity NPC180770
0.6642 Remote Similarity NPC29501
0.664 Remote Similarity NPC472198
0.6624 Remote Similarity NPC113620
0.6624 Remote Similarity NPC187497
0.6624 Remote Similarity NPC100612
0.6624 Remote Similarity NPC174336
0.6624 Remote Similarity NPC475599
0.6614 Remote Similarity NPC476612
0.6614 Remote Similarity NPC476613
0.6613 Remote Similarity NPC472197
0.6613 Remote Similarity NPC472199
0.6596 Remote Similarity NPC16709
0.6591 Remote Similarity NPC251330
0.6589 Remote Similarity NPC476611
0.6589 Remote Similarity NPC175531
0.6579 Remote Similarity NPC141669
0.6579 Remote Similarity NPC284625
0.6579 Remote Similarity NPC69176
0.6571 Remote Similarity NPC470829
0.6571 Remote Similarity NPC473228
0.6565 Remote Similarity NPC469869
0.6565 Remote Similarity NPC74035
0.6561 Remote Similarity NPC475527
0.6561 Remote Similarity NPC265699
0.6556 Remote Similarity NPC162910
0.6547 Remote Similarity NPC241050
0.6541 Remote Similarity NPC473807
0.6541 Remote Similarity NPC193765
0.6535 Remote Similarity NPC197294
0.6535 Remote Similarity NPC183449
0.6535 Remote Similarity NPC45313
0.6535 Remote Similarity NPC8098
0.6533 Remote Similarity NPC302276
0.6532 Remote Similarity NPC313670
0.6519 Remote Similarity NPC21713
0.6519 Remote Similarity NPC475608
0.6515 Remote Similarity NPC154601
0.6515 Remote Similarity NPC476740
0.6515 Remote Similarity NPC271269
0.6515 Remote Similarity NPC476738
0.6508 Remote Similarity NPC54961
0.6508 Remote Similarity NPC158445
0.6508 Remote Similarity NPC156782
0.6508 Remote Similarity NPC157353
0.6508 Remote Similarity NPC282088
0.65 Remote Similarity NPC316244
0.6493 Remote Similarity NPC315836
0.6493 Remote Similarity NPC133625
0.6493 Remote Similarity NPC313668
0.6493 Remote Similarity NPC298484
0.649 Remote Similarity NPC315848
0.649 Remote Similarity NPC315210
0.649 Remote Similarity NPC172365
0.649 Remote Similarity NPC210729
0.649 Remote Similarity NPC82931
0.6484 Remote Similarity NPC266842
0.6484 Remote Similarity NPC40812
0.6484 Remote Similarity NPC475646
0.6483 Remote Similarity NPC110294
0.6483 Remote Similarity NPC164476
0.6483 Remote Similarity NPC121601
0.6483 Remote Similarity NPC471471
0.6481 Remote Similarity NPC476194
0.6475 Remote Similarity NPC475309
0.6467 Remote Similarity NPC200788
0.6467 Remote Similarity NPC243680
0.6454 Remote Similarity NPC183353
0.6454 Remote Similarity NPC469812
0.6454 Remote Similarity NPC170880
0.6443 Remote Similarity NPC145899
0.6419 Remote Similarity NPC76999
0.6418 Remote Similarity NPC475960
0.6418 Remote Similarity NPC70235
0.6414 Remote Similarity NPC163783
0.6412 Remote Similarity NPC313569
0.6405 Remote Similarity NPC803
0.6405 Remote Similarity NPC304299
0.6405 Remote Similarity NPC475278
0.6405 Remote Similarity NPC247776
0.6405 Remote Similarity NPC309450
0.6405 Remote Similarity NPC475266
0.6405 Remote Similarity NPC71866
0.6403 Remote Similarity NPC476190
0.64 Remote Similarity NPC477866
0.64 Remote Similarity NPC209047
0.64 Remote Similarity NPC74672
0.64 Remote Similarity NPC477865
0.64 Remote Similarity NPC242503
0.64 Remote Similarity NPC43074
0.64 Remote Similarity NPC139782
0.6385 Remote Similarity NPC469870
0.6385 Remote Similarity NPC469871
0.6383 Remote Similarity NPC477143
0.6383 Remote Similarity NPC477140
0.6378 Remote Similarity NPC262312
0.6378 Remote Similarity NPC3568
0.6378 Remote Similarity NPC192066
0.6378 Remote Similarity NPC256570
0.6378 Remote Similarity NPC17290
0.6378 Remote Similarity NPC35269
0.6378 Remote Similarity NPC23454
0.6378 Remote Similarity NPC159698
0.6378 Remote Similarity NPC70323
0.6376 Remote Similarity NPC75318
0.637 Remote Similarity NPC474725
0.6364 Remote Similarity NPC309398
0.6364 Remote Similarity NPC473816
0.6364 Remote Similarity NPC475892
0.6364 Remote Similarity NPC474581
0.6364 Remote Similarity NPC475367
0.6357 Remote Similarity NPC13710
0.635 Remote Similarity NPC476269
0.6349 Remote Similarity NPC282705
0.6349 Remote Similarity NPC182632
0.6349 Remote Similarity NPC186840
0.6349 Remote Similarity NPC309898
0.6349 Remote Similarity NPC475125
0.6349 Remote Similarity NPC473581
0.6349 Remote Similarity NPC111567
0.6349 Remote Similarity NPC15851
0.6349 Remote Similarity NPC473950

  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 NPC314361 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
0.771 Intermediate Similarity NPD8444 Approved
0.7674 Intermediate Similarity NPD7500 Approved
0.7594 Intermediate Similarity NPD7830 Approved
0.7594 Intermediate Similarity NPD7829 Approved
0.7287 Intermediate Similarity NPD7116 Clinical (unspecified phase)
0.7259 Intermediate Similarity NPD7624 Clinical (unspecified phase)
0.7259 Intermediate Similarity NPD7623 Phase 3
0.7174 Intermediate Similarity NPD7746 Phase 1
0.7174 Intermediate Similarity NPD7747 Phase 1
0.7153 Intermediate Similarity NPD8342 Approved
0.7153 Intermediate Similarity NPD8340 Approved
0.7153 Intermediate Similarity NPD8341 Approved
0.7153 Intermediate Similarity NPD8299 Approved
0.7143 Intermediate Similarity NPD6914 Discontinued
0.709 Intermediate Similarity NPD7641 Discontinued
0.7059 Intermediate Similarity NPD7739 Clinical (unspecified phase)
0.705 Intermediate Similarity NPD8448 Approved
0.7021 Intermediate Similarity NPD8390 Approved
0.7021 Intermediate Similarity NPD8391 Approved
0.7021 Intermediate Similarity NPD8392 Approved
0.6978 Remote Similarity NPD8451 Approved
0.6957 Remote Similarity NPD7642 Approved
0.6935 Remote Similarity NPD7839 Suspended
0.6809 Remote Similarity NPD8074 Phase 3
0.6767 Remote Similarity NPD7601 Clinical (unspecified phase)
0.6692 Remote Similarity NPD6421 Discontinued
0.6691 Remote Similarity NPD8269 Approved
0.6691 Remote Similarity NPD8266 Approved
0.6691 Remote Similarity NPD8268 Approved
0.6691 Remote Similarity NPD8267 Approved
0.6643 Remote Similarity NPD8080 Discontinued
0.6613 Remote Similarity NPD7983 Approved
0.6522 Remote Similarity NPD8137 Clinical (unspecified phase)
0.65 Remote Similarity NPD7299 Clinical (unspecified phase)
0.6454 Remote Similarity NPD8513 Phase 3
0.6454 Remote Similarity NPD8515 Approved
0.6454 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6454 Remote Similarity NPD8516 Approved
0.6454 Remote Similarity NPD8517 Approved
0.6444 Remote Similarity NPD8087 Discontinued
0.64 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6389 Remote Similarity NPD8273 Phase 1
0.625 Remote Similarity NPD6941 Approved
0.6183 Remote Similarity NPD8029 Clinical (unspecified phase)
0.617 Remote Similarity NPD7505 Discontinued
0.6118 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6103 Remote Similarity NPD8140 Approved
0.6103 Remote Similarity NPD8307 Discontinued
0.6081 Remote Similarity NPD8337 Approved
0.6081 Remote Similarity NPD8336 Approved
0.6053 Remote Similarity NPD8415 Approved
0.6045 Remote Similarity NPD8082 Approved
0.6045 Remote Similarity NPD8085 Approved
0.6045 Remote Similarity NPD8084 Approved
0.6045 Remote Similarity NPD8138 Approved
0.6045 Remote Similarity NPD8083 Approved
0.6045 Remote Similarity NPD8139 Approved
0.6045 Remote Similarity NPD8086 Approved
0.6042 Remote Similarity NPD8347 Approved
0.6042 Remote Similarity NPD8345 Approved
0.6042 Remote Similarity NPD8346 Approved
0.6029 Remote Similarity NPD8393 Approved
0.6026 Remote Similarity NPD8338 Approved
0.6016 Remote Similarity NPD46 Approved
0.6016 Remote Similarity NPD6698 Approved
0.6014 Remote Similarity NPD8305 Approved
0.6014 Remote Similarity NPD8306 Approved
0.6 Remote Similarity NPD8275 Approved
0.6 Remote Similarity NPD1407 Approved
0.6 Remote Similarity NPD8276 Approved
0.596 Remote Similarity NPD7260 Phase 2
0.5956 Remote Similarity NPD8081 Approved
0.5942 Remote Similarity NPD6686 Approved
0.5929 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5918 Remote Similarity NPD8328 Phase 3
0.5899 Remote Similarity NPD6413 Approved
0.589 Remote Similarity NPD8389 Clinical (unspecified phase)
0.5887 Remote Similarity NPD6430 Approved
0.5887 Remote Similarity NPD6429 Approved
0.5839 Remote Similarity NPD4816 Clinical (unspecified phase)
0.5833 Remote Similarity NPD6935 Phase 3
0.5833 Remote Similarity NPD6936 Clinical (unspecified phase)
0.5816 Remote Similarity NPD1719 Phase 1
0.5802 Remote Similarity NPD5779 Approved
0.5802 Remote Similarity NPD5778 Approved
0.5789 Remote Similarity NPD6428 Approved
0.5779 Remote Similarity NPD8450 Suspended
0.5769 Remote Similarity NPD7838 Discovery
0.5758 Remote Similarity NPD5282 Discontinued
0.5755 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5755 Remote Similarity NPD6412 Phase 2
0.5745 Remote Similarity NPD6371 Approved
0.5745 Remote Similarity NPD6420 Discontinued
0.5743 Remote Similarity NPD6436 Phase 3
0.5714 Remote Similarity NPD6845 Suspended
0.5714 Remote Similarity NPD8449 Approved
0.5693 Remote Similarity NPD7141 Clinical (unspecified phase)
0.5693 Remote Similarity NPD7139 Approved
0.5693 Remote Similarity NPD7140 Approved
0.5685 Remote Similarity NPD6918 Phase 1
0.5669 Remote Similarity NPD7966 Clinical (unspecified phase)
0.566 Remote Similarity NPD7761 Suspended
0.5639 Remote Similarity NPD8394 Approved
0.5635 Remote Similarity NPD7801 Approved
0.5625 Remote Similarity NPD8384 Approved
0.5621 Remote Similarity NPD7319 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