Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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Similar NPs/Drugs  

  Natural Product: NPC313802

*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
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. EC50 = 10.0 nM PMID[511507]

☑ 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 NPC313802 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
1.0 High Similarity NPC477515
1.0 High Similarity NPC67917
1.0 High Similarity NPC314268
0.9474 High Similarity NPC315783
0.875 High Similarity NPC314282
0.843 Intermediate Similarity NPC314512
0.843 Intermediate Similarity NPC314451
0.843 Intermediate Similarity NPC313333
0.843 Intermediate Similarity NPC313342
0.8197 Intermediate Similarity NPC314629
0.8175 Intermediate Similarity NPC316401
0.8142 Intermediate Similarity NPC469869
0.8016 Intermediate Similarity NPC315387
0.8016 Intermediate Similarity NPC316205
0.8 Intermediate Similarity NPC6531
0.7966 Intermediate Similarity NPC261750
0.7966 Intermediate Similarity NPC1111
0.7917 Intermediate Similarity NPC30196
0.7903 Intermediate Similarity NPC316133
0.7903 Intermediate Similarity NPC318445
0.7815 Intermediate Similarity NPC60432
0.7778 Intermediate Similarity NPC193765
0.7759 Intermediate Similarity NPC476740
0.7759 Intermediate Similarity NPC476738
0.7692 Intermediate Similarity NPC314361
0.7679 Intermediate Similarity NPC180722
0.7679 Intermediate Similarity NPC195645
0.7679 Intermediate Similarity NPC165332
0.7632 Intermediate Similarity NPC469870
0.7632 Intermediate Similarity NPC469871
0.7627 Intermediate Similarity NPC473807
0.7586 Intermediate Similarity NPC309398
0.7586 Intermediate Similarity NPC474581
0.7586 Intermediate Similarity NPC475367
0.7586 Intermediate Similarity NPC473816
0.7568 Intermediate Similarity NPC320089
0.7563 Intermediate Similarity NPC315836
0.7563 Intermediate Similarity NPC313668
0.75 Intermediate Similarity NPC472198
0.75 Intermediate Similarity NPC5418
0.7477 Intermediate Similarity NPC472199
0.746 Intermediate Similarity NPC469812
0.746 Intermediate Similarity NPC183353
0.746 Intermediate Similarity NPC170880
0.7417 Intermediate Similarity NPC133625
0.7414 Intermediate Similarity NPC475655
0.7414 Intermediate Similarity NPC475157
0.7414 Intermediate Similarity NPC471637
0.7414 Intermediate Similarity NPC2313
0.7414 Intermediate Similarity NPC154132
0.7414 Intermediate Similarity NPC57586
0.7411 Intermediate Similarity NPC478037
0.7411 Intermediate Similarity NPC478036
0.7387 Intermediate Similarity NPC313670
0.7381 Intermediate Similarity NPC314482
0.736 Intermediate Similarity NPC13710
0.7355 Intermediate Similarity NPC477997
0.7323 Intermediate Similarity NPC470829
0.7323 Intermediate Similarity NPC473228
0.7321 Intermediate Similarity NPC472197
0.7304 Intermediate Similarity NPC472290
0.7288 Intermediate Similarity NPC197736
0.728 Intermediate Similarity NPC475642
0.7265 Intermediate Similarity NPC316250
0.7241 Intermediate Similarity NPC261377
0.7241 Intermediate Similarity NPC187761
0.7241 Intermediate Similarity NPC308567
0.7241 Intermediate Similarity NPC255592
0.7241 Intermediate Similarity NPC83895
0.7213 Intermediate Similarity NPC83005
0.7203 Intermediate Similarity NPC227622
0.7193 Intermediate Similarity NPC159698
0.7185 Intermediate Similarity NPC99864
0.7167 Intermediate Similarity NPC315070
0.7155 Intermediate Similarity NPC40812
0.7154 Intermediate Similarity NPC29501
0.7121 Intermediate Similarity NPC329919
0.7121 Intermediate Similarity NPC477793
0.7119 Intermediate Similarity NPC476611
0.7117 Intermediate Similarity NPC86005
0.7117 Intermediate Similarity NPC477959
0.7111 Intermediate Similarity NPC120420
0.7107 Intermediate Similarity NPC315531
0.7105 Intermediate Similarity NPC472196
0.7105 Intermediate Similarity NPC472195
0.7105 Intermediate Similarity NPC238090
0.7087 Intermediate Similarity NPC475309
0.7083 Intermediate Similarity NPC470519
0.7083 Intermediate Similarity NPC231271
0.708 Intermediate Similarity NPC473311
0.7069 Intermediate Similarity NPC54731
0.7064 Intermediate Similarity NPC38295
0.7064 Intermediate Similarity NPC156089
0.7064 Intermediate Similarity NPC470313
0.7064 Intermediate Similarity NPC473500
0.7059 Intermediate Similarity NPC473596
0.7059 Intermediate Similarity NPC313569
0.7054 Intermediate Similarity NPC475383
0.7054 Intermediate Similarity NPC156379
0.7043 Intermediate Similarity NPC71589
0.704 Intermediate Similarity NPC75167
0.704 Intermediate Similarity NPC311592
0.7031 Intermediate Similarity NPC241050
0.7025 Intermediate Similarity NPC478038
0.7016 Intermediate Similarity NPC475608
0.7016 Intermediate Similarity NPC21713
0.6984 Remote Similarity NPC181145
0.6967 Remote Similarity NPC137453
0.6953 Remote Similarity NPC109603
0.6953 Remote Similarity NPC93688
0.6949 Remote Similarity NPC161855
0.6923 Remote Similarity NPC475241
0.6923 Remote Similarity NPC475525
0.6923 Remote Similarity NPC255410
0.6923 Remote Similarity NPC306041
0.6923 Remote Similarity NPC475164
0.6923 Remote Similarity NPC316249
0.6923 Remote Similarity NPC143446
0.6923 Remote Similarity NPC475540
0.6923 Remote Similarity NPC473605
0.6923 Remote Similarity NPC475375
0.6923 Remote Similarity NPC473765
0.6923 Remote Similarity NPC476066
0.6923 Remote Similarity NPC475593
0.6917 Remote Similarity NPC477198
0.6911 Remote Similarity NPC475150
0.6911 Remote Similarity NPC475960
0.6897 Remote Similarity NPC294293
0.6885 Remote Similarity NPC201128
0.6885 Remote Similarity NPC475918
0.6881 Remote Similarity NPC236649
0.6881 Remote Similarity NPC21693
0.688 Remote Similarity NPC126897
0.688 Remote Similarity NPC297945
0.687 Remote Similarity NPC470373
0.687 Remote Similarity NPC470379
0.687 Remote Similarity NPC9447
0.6864 Remote Similarity NPC266842
0.6864 Remote Similarity NPC120299
0.6864 Remote Similarity NPC475332
0.6864 Remote Similarity NPC476612
0.6864 Remote Similarity NPC476613
0.6864 Remote Similarity NPC475438
0.6846 Remote Similarity NPC48692
0.6838 Remote Similarity NPC170204
0.6838 Remote Similarity NPC469543
0.6838 Remote Similarity NPC300710
0.6833 Remote Similarity NPC154127
0.6825 Remote Similarity NPC174836
0.6825 Remote Similarity NPC469865
0.6822 Remote Similarity NPC473617
0.6822 Remote Similarity NPC473828
0.6812 Remote Similarity NPC75318
0.681 Remote Similarity NPC320552
0.681 Remote Similarity NPC61201
0.6807 Remote Similarity NPC475653
0.6807 Remote Similarity NPC203627
0.6803 Remote Similarity NPC472748
0.68 Remote Similarity NPC119550
0.68 Remote Similarity NPC46407
0.6794 Remote Similarity NPC476204
0.6794 Remote Similarity NPC170084
0.6786 Remote Similarity NPC243680
0.6786 Remote Similarity NPC200788
0.678 Remote Similarity NPC473291
0.6777 Remote Similarity NPC13171
0.6777 Remote Similarity NPC195510
0.6777 Remote Similarity NPC222062
0.6774 Remote Similarity NPC177524
0.6774 Remote Similarity NPC392
0.6774 Remote Similarity NPC219900
0.6769 Remote Similarity NPC122971
0.6767 Remote Similarity NPC318135
0.6765 Remote Similarity NPC477197
0.6763 Remote Similarity NPC145899
0.6757 Remote Similarity NPC475527
0.6757 Remote Similarity NPC265699
0.6754 Remote Similarity NPC473151
0.6754 Remote Similarity NPC137368
0.6752 Remote Similarity NPC477348
0.6752 Remote Similarity NPC238264
0.6752 Remote Similarity NPC477345
0.6748 Remote Similarity NPC472749
0.6748 Remote Similarity NPC472751
0.6744 Remote Similarity NPC473405
0.6744 Remote Similarity NPC474483
0.6742 Remote Similarity NPC275343
0.6741 Remote Similarity NPC477075
0.6741 Remote Similarity NPC245094
0.6741 Remote Similarity NPC470476
0.6741 Remote Similarity NPC477078
0.6741 Remote Similarity NPC329923
0.6741 Remote Similarity NPC475281
0.6741 Remote Similarity NPC470475
0.6739 Remote Similarity NPC76999
0.6739 Remote Similarity NPC78189
0.6726 Remote Similarity NPC208473
0.6723 Remote Similarity NPC278506
0.6721 Remote Similarity NPC118761
0.6721 Remote Similarity NPC234304

  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 NPC313802 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
0.9474 High Similarity NPD7829 Approved
0.9474 High Similarity NPD7830 Approved
0.9469 High Similarity NPD8444 Approved
0.875 High Similarity NPD8448 Approved
0.8667 High Similarity NPD8451 Approved
0.843 Intermediate Similarity NPD8299 Approved
0.843 Intermediate Similarity NPD8342 Approved
0.843 Intermediate Similarity NPD8340 Approved
0.843 Intermediate Similarity NPD8341 Approved
0.8387 Intermediate Similarity NPD8391 Approved
0.8387 Intermediate Similarity NPD8392 Approved
0.8387 Intermediate Similarity NPD8390 Approved
0.7903 Intermediate Similarity NPD7642 Approved
0.7787 Intermediate Similarity NPD7641 Discontinued
0.7705 Intermediate Similarity NPD8137 Clinical (unspecified phase)
0.7679 Intermediate Similarity NPD7839 Suspended
0.7477 Intermediate Similarity NPD7983 Approved
0.746 Intermediate Similarity NPD8513 Phase 3
0.746 Intermediate Similarity NPD8516 Approved
0.746 Intermediate Similarity NPD8274 Clinical (unspecified phase)
0.746 Intermediate Similarity NPD8515 Approved
0.746 Intermediate Similarity NPD8517 Approved
0.7442 Intermediate Similarity NPD8074 Phase 3
0.7402 Intermediate Similarity NPD8080 Discontinued
0.7355 Intermediate Similarity NPD8087 Discontinued
0.7273 Intermediate Similarity NPD8389 Clinical (unspecified phase)
0.7203 Intermediate Similarity NPD8083 Approved
0.7203 Intermediate Similarity NPD8084 Approved
0.7203 Intermediate Similarity NPD8138 Approved
0.7203 Intermediate Similarity NPD8139 Approved
0.7203 Intermediate Similarity NPD8082 Approved
0.7203 Intermediate Similarity NPD8085 Approved
0.7203 Intermediate Similarity NPD8086 Approved
0.7188 Intermediate Similarity NPD8269 Approved
0.7188 Intermediate Similarity NPD8266 Approved
0.7188 Intermediate Similarity NPD8267 Approved
0.7188 Intermediate Similarity NPD8268 Approved
0.7185 Intermediate Similarity NPD8415 Approved
0.7167 Intermediate Similarity NPD8393 Approved
0.7143 Intermediate Similarity NPD8275 Approved
0.7143 Intermediate Similarity NPD8276 Approved
0.7132 Intermediate Similarity NPD8387 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD8273 Phase 1
0.7094 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD8081 Approved
0.6967 Remote Similarity NPD8140 Approved
0.6967 Remote Similarity NPD8307 Discontinued
0.693 Remote Similarity NPD6698 Approved
0.693 Remote Similarity NPD46 Approved
0.688 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6855 Remote Similarity NPD8305 Approved
0.6855 Remote Similarity NPD8306 Approved
0.6846 Remote Similarity NPD8345 Approved
0.6846 Remote Similarity NPD8346 Approved
0.6846 Remote Similarity NPD8347 Approved
0.6774 Remote Similarity NPD6686 Approved
0.6667 Remote Similarity NPD6421 Discontinued
0.6667 Remote Similarity NPD5778 Approved
0.6667 Remote Similarity NPD5779 Approved
0.6643 Remote Similarity NPD8384 Approved
0.6638 Remote Similarity NPD7838 Discovery
0.6615 Remote Similarity NPD7500 Approved
0.6562 Remote Similarity NPD6429 Approved
0.6562 Remote Similarity NPD6430 Approved
0.6522 Remote Similarity NPD6914 Discontinued
0.6504 Remote Similarity NPD8301 Approved
0.6504 Remote Similarity NPD8300 Approved
0.6496 Remote Similarity NPD8337 Approved
0.6496 Remote Similarity NPD8336 Approved
0.6496 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6444 Remote Similarity NPD8328 Phase 3
0.641 Remote Similarity NPD6101 Approved
0.641 Remote Similarity NPD5764 Clinical (unspecified phase)
0.637 Remote Similarity NPD7624 Clinical (unspecified phase)
0.637 Remote Similarity NPD7623 Phase 3
0.6364 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6357 Remote Similarity NPD7116 Clinical (unspecified phase)
0.6331 Remote Similarity NPD7319 Approved
0.6328 Remote Similarity NPD6941 Approved
0.6312 Remote Similarity NPD8338 Approved
0.6304 Remote Similarity NPD7747 Phase 1
0.6304 Remote Similarity NPD7746 Phase 1
0.6303 Remote Similarity NPD6411 Approved
0.6296 Remote Similarity NPD6921 Approved
0.626 Remote Similarity NPD8133 Approved
0.625 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6232 Remote Similarity NPD7507 Approved
0.6179 Remote Similarity NPD881 Approved
0.6176 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6172 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6161 Remote Similarity NPD3732 Approved
0.6127 Remote Similarity NPD7260 Phase 2
0.6107 Remote Similarity NPD2204 Approved
0.609 Remote Similarity NPD8414 Discontinued
0.6 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5985 Remote Similarity NPD7299 Clinical (unspecified phase)
0.5972 Remote Similarity NPD2613 Approved
0.5968 Remote Similarity NPD6428 Approved
0.5954 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5942 Remote Similarity NPD8033 Approved
0.5942 Remote Similarity NPD7503 Approved
0.5931 Remote Similarity NPD8450 Suspended
0.5923 Remote Similarity NPD6412 Phase 2
0.5909 Remote Similarity NPD6371 Approved
0.5902 Remote Similarity NPD7637 Suspended
0.5893 Remote Similarity NPD8470 Clinical (unspecified phase)
0.5882 Remote Similarity NPD2575 Approved
0.5882 Remote Similarity NPD5786 Approved
0.5882 Remote Similarity NPD8368 Discontinued
0.5872 Remote Similarity NPD8407 Phase 2
0.587 Remote Similarity NPD8294 Approved
0.587 Remote Similarity NPD8377 Approved
0.5866 Remote Similarity NPD7699 Phase 2
0.5866 Remote Similarity NPD7700 Phase 2
0.5862 Remote Similarity NPD8449 Approved
0.5862 Remote Similarity NPD6845 Suspended
0.5859 Remote Similarity NPD7140 Approved
0.5859 Remote Similarity NPD7141 Clinical (unspecified phase)
0.5859 Remote Similarity NPD7139 Approved
0.5854 Remote Similarity NPD1446 Phase 3
0.5854 Remote Similarity NPD1447 Phase 3
0.585 Remote Similarity NPD3089 Approved
0.585 Remote Similarity NPD2566 Approved
0.585 Remote Similarity NPD3088 Approved
0.585 Remote Similarity NPD2570 Approved
0.585 Remote Similarity NPD3616 Approved
0.585 Remote Similarity NPD3087 Approved
0.585 Remote Similarity NPD4746 Phase 3
0.585 Remote Similarity NPD2572 Clinical (unspecified phase)
0.585 Remote Similarity NPD2574 Discontinued
0.585 Remote Similarity NPD3615 Approved
0.585 Remote Similarity NPD3090 Approved
0.585 Remote Similarity NPD2573 Approved
0.585 Remote Similarity NPD4745 Approved
0.585 Remote Similarity NPD2571 Approved
0.585 Remote Similarity NPD3614 Approved
0.5846 Remote Similarity NPD4211 Phase 1
0.584 Remote Similarity NPD4228 Discovery
0.5827 Remote Similarity NPD8380 Approved
0.5827 Remote Similarity NPD8379 Approved
0.5827 Remote Similarity NPD8378 Approved
0.5827 Remote Similarity NPD8296 Approved
0.5827 Remote Similarity NPD8335 Approved
0.5814 Remote Similarity NPD1407 Approved
0.5812 Remote Similarity NPD6435 Approved
0.5812 Remote Similarity NPD7345 Approved
0.5804 Remote Similarity NPD7736 Approved
0.5778 Remote Similarity NPD3731 Phase 3
0.5772 Remote Similarity NPD4686 Approved
0.5772 Remote Similarity NPD4684 Phase 3
0.5772 Remote Similarity NPD4685 Phase 3
0.5766 Remote Similarity NPD7505 Discontinued
0.5763 Remote Similarity NPD7154 Phase 3
0.576 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5748 Remote Similarity NPD2255 Approved
0.5734 Remote Similarity NPD8293 Discontinued
0.5725 Remote Similarity NPD7328 Approved
0.5725 Remote Similarity NPD7327 Approved
0.5704 Remote Similarity NPD6053 Discontinued
0.5702 Remote Similarity NPD4251 Approved
0.5702 Remote Similarity NPD4250 Approved
0.5698 Remote Similarity NPD6535 Approved
0.5698 Remote Similarity NPD6534 Approved
0.5693 Remote Similarity NPD4830 Approved
0.5693 Remote Similarity NPD4832 Approved
0.5693 Remote Similarity NPD4831 Approved
0.5691 Remote Similarity NPD5785 Approved
0.5683 Remote Similarity NPD7516 Approved
0.5678 Remote Similarity NPD4270 Approved
0.5678 Remote Similarity NPD4269 Approved
0.5674 Remote Similarity NPD6370 Approved
0.5672 Remote Similarity NPD6420 Discontinued
0.5667 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5661 Remote Similarity NPD7782 Clinical (unspecified phase)
0.5661 Remote Similarity NPD7783 Phase 2
0.5659 Remote Similarity NPD5344 Discontinued
0.5643 Remote Similarity NPD7148 Clinical (unspecified phase)
0.5643 Remote Similarity NPD7147 Phase 3
0.5641 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5641 Remote Similarity NPD5368 Approved
0.563 Remote Similarity NPD2690 Discontinued
0.563 Remote Similarity NPD1719 Phase 1
0.5625 Remote Similarity NPD4225 Approved
0.5622 Remote Similarity NPD7696 Phase 3
0.5622 Remote Similarity NPD7698 Approved
0.5622 Remote Similarity NPD7697 Approved
0.562 Remote Similarity NPD4249 Approved
0.5614 Remote Similarity NPD8039 Approved
0.5606 Remote Similarity NPD5357 Phase 1

  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