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  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC251330

*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
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 100000.0 nM PMID[494333]
NPT3722 Cell Line 4T1 Mus musculus IC50 > 100000.0 nM PMID[494333]

☑ 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 NPC251330 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
0.9697 High Similarity NPC271269
0.9307 High Similarity NPC154601
0.8056 Intermediate Similarity NPC472615
0.7963 Intermediate Similarity NPC472616
0.7767 Intermediate Similarity NPC314500
0.757 Intermediate Similarity NPC265662
0.7521 Intermediate Similarity NPC475642
0.7477 Intermediate Similarity NPC175614
0.7458 Intermediate Similarity NPC296361
0.7451 Intermediate Similarity NPC316426
0.7451 Intermediate Similarity NPC315395
0.7417 Intermediate Similarity NPC315915
0.7414 Intermediate Similarity NPC5485
0.7373 Intermediate Similarity NPC59751
0.7373 Intermediate Similarity NPC27413
0.7373 Intermediate Similarity NPC271621
0.7373 Intermediate Similarity NPC316325
0.7327 Intermediate Similarity NPC16488
0.7288 Intermediate Similarity NPC315652
0.7288 Intermediate Similarity NPC7905
0.7281 Intermediate Similarity NPC140251
0.7281 Intermediate Similarity NPC307903
0.7273 Intermediate Similarity NPC475383
0.7273 Intermediate Similarity NPC156379
0.7264 Intermediate Similarity NPC472264
0.7255 Intermediate Similarity NPC70424
0.7255 Intermediate Similarity NPC243618
0.7248 Intermediate Similarity NPC40812
0.7241 Intermediate Similarity NPC475608
0.7241 Intermediate Similarity NPC21713
0.7196 Intermediate Similarity NPC469645
0.7196 Intermediate Similarity NPC469692
0.719 Intermediate Similarity NPC473808
0.7184 Intermediate Similarity NPC261380
0.7184 Intermediate Similarity NPC11804
0.7182 Intermediate Similarity NPC161855
0.7179 Intermediate Similarity NPC469865
0.7157 Intermediate Similarity NPC161045
0.713 Intermediate Similarity NPC121825
0.713 Intermediate Similarity NPC65829
0.7115 Intermediate Similarity NPC469483
0.7107 Intermediate Similarity NPC241050
0.7091 Intermediate Similarity NPC167380
0.7087 Intermediate Similarity NPC9868
0.7083 Intermediate Similarity NPC476190
0.708 Intermediate Similarity NPC472755
0.7069 Intermediate Similarity NPC133729
0.7059 Intermediate Similarity NPC85772
0.7054 Intermediate Similarity NPC316250
0.7027 Intermediate Similarity NPC261377
0.7027 Intermediate Similarity NPC83895
0.7027 Intermediate Similarity NPC308567
0.7027 Intermediate Similarity NPC255592
0.7027 Intermediate Similarity NPC187761
0.7019 Intermediate Similarity NPC137033
0.7009 Intermediate Similarity NPC313670
0.7009 Intermediate Similarity NPC476004
0.7009 Intermediate Similarity NPC145666
0.7009 Intermediate Similarity NPC477997
0.7009 Intermediate Similarity NPC474761
0.7009 Intermediate Similarity NPC265856
0.7009 Intermediate Similarity NPC122926
0.7009 Intermediate Similarity NPC113012
0.7 Intermediate Similarity NPC473291
0.6991 Remote Similarity NPC128501
0.6991 Remote Similarity NPC472754
0.6957 Remote Similarity NPC469852
0.6952 Remote Similarity NPC261721
0.6952 Remote Similarity NPC164393
0.693 Remote Similarity NPC474563
0.6923 Remote Similarity NPC473578
0.6916 Remote Similarity NPC212598
0.6911 Remote Similarity NPC477140
0.6911 Remote Similarity NPC477143
0.6909 Remote Similarity NPC36954
0.6909 Remote Similarity NPC272050
0.6903 Remote Similarity NPC128733
0.6903 Remote Similarity NPC110443
0.6903 Remote Similarity NPC133907
0.6903 Remote Similarity NPC46998
0.6903 Remote Similarity NPC472753
0.6903 Remote Similarity NPC185141
0.6897 Remote Similarity NPC469853
0.6893 Remote Similarity NPC474291
0.6887 Remote Similarity NPC472614
0.6881 Remote Similarity NPC162205
0.6881 Remote Similarity NPC295204
0.6881 Remote Similarity NPC288240
0.6881 Remote Similarity NPC273579
0.6875 Remote Similarity NPC234542
0.687 Remote Similarity NPC472756
0.6864 Remote Similarity NPC29133
0.6863 Remote Similarity NPC233377
0.6857 Remote Similarity NPC21469
0.6852 Remote Similarity NPC166554
0.6852 Remote Similarity NPC474232
0.6852 Remote Similarity NPC473448
0.685 Remote Similarity NPC473249
0.6847 Remote Similarity NPC121857
0.6847 Remote Similarity NPC165332
0.6847 Remote Similarity NPC195645
0.6847 Remote Similarity NPC180722
0.6842 Remote Similarity NPC469598
0.6842 Remote Similarity NPC473596
0.6842 Remote Similarity NPC149371
0.6838 Remote Similarity NPC475150
0.6832 Remote Similarity NPC192006
0.6827 Remote Similarity NPC477784
0.6827 Remote Similarity NPC477785
0.6827 Remote Similarity NPC477786
0.6827 Remote Similarity NPC11620
0.6822 Remote Similarity NPC474471
0.6822 Remote Similarity NPC476805
0.6822 Remote Similarity NPC227379
0.6822 Remote Similarity NPC476803
0.6822 Remote Similarity NPC472008
0.6822 Remote Similarity NPC153805
0.6818 Remote Similarity NPC5418
0.6814 Remote Similarity NPC473224
0.6814 Remote Similarity NPC475053
0.681 Remote Similarity NPC472749
0.681 Remote Similarity NPC476740
0.681 Remote Similarity NPC476738
0.681 Remote Similarity NPC472751
0.6807 Remote Similarity NPC470961
0.6803 Remote Similarity NPC6531
0.6797 Remote Similarity NPC329919
0.6797 Remote Similarity NPC477793
0.6792 Remote Similarity NPC469910
0.6792 Remote Similarity NPC234038
0.6792 Remote Similarity NPC472009
0.6789 Remote Similarity NPC300312
0.6789 Remote Similarity NPC30515
0.6789 Remote Similarity NPC472010
0.6789 Remote Similarity NPC111114
0.6789 Remote Similarity NPC261607
0.6789 Remote Similarity NPC303697
0.6786 Remote Similarity NPC476344
0.6786 Remote Similarity NPC245521
0.6783 Remote Similarity NPC475871
0.6783 Remote Similarity NPC309398
0.6783 Remote Similarity NPC475945
0.6777 Remote Similarity NPC472536
0.6777 Remote Similarity NPC103391
0.6762 Remote Similarity NPC474776
0.6762 Remote Similarity NPC72464
0.6759 Remote Similarity NPC474032
0.6759 Remote Similarity NPC83423
0.6759 Remote Similarity NPC14901
0.6759 Remote Similarity NPC130359
0.6757 Remote Similarity NPC471142
0.6757 Remote Similarity NPC150041
0.6754 Remote Similarity NPC47880
0.6754 Remote Similarity NPC474742
0.6752 Remote Similarity NPC315531
0.675 Remote Similarity NPC476269
0.675 Remote Similarity NPC191620
0.6731 Remote Similarity NPC477487
0.6729 Remote Similarity NPC86005
0.6729 Remote Similarity NPC72513
0.6729 Remote Similarity NPC472007
0.6729 Remote Similarity NPC248602
0.6729 Remote Similarity NPC477959
0.6729 Remote Similarity NPC471738
0.6727 Remote Similarity NPC475912
0.6727 Remote Similarity NPC476300
0.6727 Remote Similarity NPC476049
0.6726 Remote Similarity NPC316598
0.6726 Remote Similarity NPC141191
0.6724 Remote Similarity NPC203659
0.6724 Remote Similarity NPC100487
0.6724 Remote Similarity NPC74035
0.6724 Remote Similarity NPC472748
0.6724 Remote Similarity NPC14537
0.6723 Remote Similarity NPC37116
0.6721 Remote Similarity NPC30196
0.6698 Remote Similarity NPC470755
0.6698 Remote Similarity NPC471494
0.6697 Remote Similarity NPC177668
0.6697 Remote Similarity NPC471399
0.6697 Remote Similarity NPC3952
0.6697 Remote Similarity NPC77337
0.6697 Remote Similarity NPC51004
0.6697 Remote Similarity NPC71533
0.6697 Remote Similarity NPC106510
0.6697 Remote Similarity NPC316228
0.6697 Remote Similarity NPC475879
0.6696 Remote Similarity NPC477921
0.6696 Remote Similarity NPC476315
0.6696 Remote Similarity NPC474747
0.6695 Remote Similarity NPC193765
0.6695 Remote Similarity NPC473807
0.6667 Remote Similarity NPC469632
0.6667 Remote Similarity NPC127526
0.6667 Remote Similarity NPC279532
0.6667 Remote Similarity NPC81386
0.6667 Remote Similarity NPC316186
0.6667 Remote Similarity NPC53685
0.6667 Remote Similarity NPC474035
0.6667 Remote Similarity NPC44261

  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 NPC251330 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
0.7699 Intermediate Similarity NPD7116 Clinical (unspecified phase)
0.7373 Intermediate Similarity NPD7500 Approved
0.7073 Intermediate Similarity NPD7624 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD7623 Phase 3
0.7009 Intermediate Similarity NPD6698 Approved
0.7009 Intermediate Similarity NPD5785 Approved
0.7009 Intermediate Similarity NPD46 Approved
0.6944 Remote Similarity NPD7983 Approved
0.6911 Remote Similarity NPD7299 Clinical (unspecified phase)
0.6864 Remote Similarity NPD6421 Discontinued
0.6857 Remote Similarity NPD5363 Approved
0.685 Remote Similarity NPD7746 Phase 1
0.685 Remote Similarity NPD7747 Phase 1
0.6847 Remote Similarity NPD7839 Suspended
0.672 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6636 Remote Similarity NPD5786 Approved
0.6614 Remote Similarity NPD7642 Approved
0.6589 Remote Similarity NPD8074 Phase 3
0.6583 Remote Similarity NPD6420 Discontinued
0.6571 Remote Similarity NPD4270 Approved
0.6571 Remote Similarity NPD4269 Approved
0.6545 Remote Similarity NPD7838 Discovery
0.6532 Remote Similarity NPD7115 Discovery
0.6532 Remote Similarity NPD7505 Discontinued
0.6512 Remote Similarity NPD8273 Phase 1
0.6484 Remote Similarity NPD7830 Approved
0.6484 Remote Similarity NPD7829 Approved
0.646 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6446 Remote Similarity NPD6371 Approved
0.6435 Remote Similarity NPD4225 Approved
0.6435 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6429 Remote Similarity NPD5779 Approved
0.6429 Remote Similarity NPD5778 Approved
0.6393 Remote Similarity NPD7601 Clinical (unspecified phase)
0.6381 Remote Similarity NPD4252 Approved
0.6364 Remote Similarity NPD6413 Approved
0.6355 Remote Similarity NPD5362 Discontinued
0.6355 Remote Similarity NPD7154 Phase 3
0.6349 Remote Similarity NPD7641 Discontinued
0.6333 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6328 Remote Similarity NPD8444 Approved
0.6321 Remote Similarity NPD5369 Approved
0.6261 Remote Similarity NPD4228 Discovery
0.626 Remote Similarity NPD1719 Phase 1
0.625 Remote Similarity NPD8415 Approved
0.6204 Remote Similarity NPD8387 Clinical (unspecified phase)
0.619 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6161 Remote Similarity NPD6101 Approved
0.6161 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6148 Remote Similarity NPD6686 Approved
0.614 Remote Similarity NPD5781 Clinical (unspecified phase)
0.6136 Remote Similarity NPD8451 Approved
0.6129 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6102 Remote Similarity NPD6404 Discontinued
0.609 Remote Similarity NPD8448 Approved
0.6083 Remote Similarity NPD2258 Approved
0.6083 Remote Similarity NPD2259 Approved
0.6077 Remote Similarity NPD8513 Phase 3
0.6061 Remote Similarity NPD8340 Approved
0.6061 Remote Similarity NPD8342 Approved
0.6061 Remote Similarity NPD8299 Approved
0.6061 Remote Similarity NPD8341 Approved
0.6053 Remote Similarity NPD6411 Approved
0.6053 Remote Similarity NPD4810 Clinical (unspecified phase)
0.605 Remote Similarity NPD5344 Discontinued
0.6038 Remote Similarity NPD3732 Approved
0.6032 Remote Similarity NPD1376 Discontinued
0.6018 Remote Similarity NPD5370 Suspended
0.5963 Remote Similarity NPD6435 Approved
0.5963 Remote Similarity NPD5209 Approved
0.5956 Remote Similarity NPD8390 Approved
0.5956 Remote Similarity NPD8392 Approved
0.5956 Remote Similarity NPD8391 Approved
0.5954 Remote Similarity NPD8515 Approved
0.5954 Remote Similarity NPD8517 Approved
0.5954 Remote Similarity NPD8516 Approved
0.5943 Remote Similarity NPD4756 Discovery
0.5926 Remote Similarity NPD4820 Approved
0.5926 Remote Similarity NPD4822 Approved
0.5926 Remote Similarity NPD4819 Approved
0.5926 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5926 Remote Similarity NPD5368 Approved
0.5926 Remote Similarity NPD4821 Approved
0.5912 Remote Similarity NPD7260 Phase 2
0.5909 Remote Similarity NPD5332 Approved
0.5909 Remote Similarity NPD6110 Phase 1
0.5909 Remote Similarity NPD5331 Approved
0.5888 Remote Similarity NPD4271 Approved
0.5888 Remote Similarity NPD4268 Approved
0.5872 Remote Similarity NPD4790 Discontinued
0.5856 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5826 Remote Similarity NPD790 Approved
0.5818 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5804 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5804 Remote Similarity NPD1694 Approved
0.5789 Remote Similarity NPD8080 Discontinued
0.5778 Remote Similarity NPD4816 Clinical (unspecified phase)
0.5776 Remote Similarity NPD7637 Suspended
0.5775 Remote Similarity NPD6334 Approved
0.5775 Remote Similarity NPD6333 Approved
0.5764 Remote Similarity NPD8384 Approved
0.5755 Remote Similarity NPD8039 Approved
0.5743 Remote Similarity NPD7331 Phase 2
0.5726 Remote Similarity NPD6640 Phase 3
0.5726 Remote Similarity NPD4211 Phase 1
0.5725 Remote Similarity NPD6914 Discontinued
0.5703 Remote Similarity NPD6053 Discontinued
0.5703 Remote Similarity NPD8297 Approved
0.5702 Remote Similarity NPD7639 Approved
0.5702 Remote Similarity NPD7640 Approved
0.5702 Remote Similarity NPD6648 Approved
0.57 Remote Similarity NPD3197 Phase 1
0.5672 Remote Similarity NPD2838 Clinical (unspecified phase)
0.5664 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5652 Remote Similarity NPD4264 Clinical (unspecified phase)
0.5649 Remote Similarity NPD6936 Clinical (unspecified phase)
0.5649 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5649 Remote Similarity NPD6935 Phase 3
0.5643 Remote Similarity NPD6845 Suspended
0.5641 Remote Similarity NPD7515 Phase 2
0.5639 Remote Similarity NPD6319 Approved
0.5625 Remote Similarity NPD2204 Approved
0.562 Remote Similarity NPD7638 Approved
0.5606 Remote Similarity NPD6918 Phase 1
0.5606 Remote Similarity NPD7756 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