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: NPC154601

*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
NPT165 Cell Line HeLa Homo sapiens IC50 > 10000.0 nM PMID[553371]
NPT165 Cell Line HeLa Homo sapiens IC50 = 624.0 nM PMID[553371]

☑ 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 NPC154601 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
0.9596 High Similarity NPC271269
0.9307 High Similarity NPC251330
0.7642 Intermediate Similarity NPC265662
0.7636 Intermediate Similarity NPC472615
0.7547 Intermediate Similarity NPC175614
0.7545 Intermediate Similarity NPC472616
0.75 Intermediate Similarity NPC314500
0.7436 Intermediate Similarity NPC475642
0.7395 Intermediate Similarity NPC473808
0.735 Intermediate Similarity NPC7905
0.735 Intermediate Similarity NPC315652
0.7333 Intermediate Similarity NPC472264
0.7327 Intermediate Similarity NPC70424
0.7327 Intermediate Similarity NPC9868
0.7327 Intermediate Similarity NPC243618
0.7264 Intermediate Similarity NPC288240
0.7264 Intermediate Similarity NPC162205
0.7264 Intermediate Similarity NPC295204
0.7264 Intermediate Similarity NPC273579
0.7238 Intermediate Similarity NPC473448
0.7228 Intermediate Similarity NPC16488
0.719 Intermediate Similarity NPC475383
0.719 Intermediate Similarity NPC156379
0.7184 Intermediate Similarity NPC315395
0.7184 Intermediate Similarity NPC316426
0.7184 Intermediate Similarity NPC469483
0.7179 Intermediate Similarity NPC5485
0.717 Intermediate Similarity NPC184463
0.717 Intermediate Similarity NPC30515
0.7167 Intermediate Similarity NPC241050
0.7156 Intermediate Similarity NPC40812
0.7155 Intermediate Similarity NPC475608
0.7155 Intermediate Similarity NPC21713
0.7143 Intermediate Similarity NPC59751
0.7143 Intermediate Similarity NPC27413
0.7143 Intermediate Similarity NPC271621
0.7143 Intermediate Similarity NPC472750
0.7143 Intermediate Similarity NPC133450
0.7143 Intermediate Similarity NPC472747
0.713 Intermediate Similarity NPC36954
0.7129 Intermediate Similarity NPC474291
0.7117 Intermediate Similarity NPC472753
0.7103 Intermediate Similarity NPC469692
0.7103 Intermediate Similarity NPC475912
0.7103 Intermediate Similarity NPC469645
0.7103 Intermediate Similarity NPC476300
0.71 Intermediate Similarity NPC233377
0.7091 Intermediate Similarity NPC161855
0.7091 Intermediate Similarity NPC83895
0.7091 Intermediate Similarity NPC187761
0.7083 Intermediate Similarity NPC296361
0.708 Intermediate Similarity NPC472748
0.7075 Intermediate Similarity NPC177668
0.7075 Intermediate Similarity NPC474761
0.7075 Intermediate Similarity NPC473619
0.7075 Intermediate Similarity NPC265856
0.7075 Intermediate Similarity NPC476004
0.7075 Intermediate Similarity NPC3952
0.7075 Intermediate Similarity NPC51004
0.7069 Intermediate Similarity NPC113012
0.7069 Intermediate Similarity NPC122926
0.7064 Intermediate Similarity NPC473291
0.7059 Intermediate Similarity NPC44261
0.7054 Intermediate Similarity NPC472754
0.7049 Intermediate Similarity NPC315915
0.7037 Intermediate Similarity NPC71589
0.7037 Intermediate Similarity NPC121825
0.7027 Intermediate Similarity NPC475053
0.7019 Intermediate Similarity NPC164393
0.7019 Intermediate Similarity NPC475461
0.7019 Intermediate Similarity NPC305475
0.7018 Intermediate Similarity NPC472751
0.7018 Intermediate Similarity NPC472749
0.7009 Intermediate Similarity NPC473321
0.7009 Intermediate Similarity NPC472010
0.7009 Intermediate Similarity NPC303697
0.7 Intermediate Similarity NPC316325
0.7 Intermediate Similarity NPC167380
0.7 Intermediate Similarity NPC139712
0.6991 Remote Similarity NPC475871
0.6991 Remote Similarity NPC472755
0.6991 Remote Similarity NPC475945
0.699 Remote Similarity NPC72464
0.699 Remote Similarity NPC474776
0.699 Remote Similarity NPC96259
0.699 Remote Similarity NPC141193
0.6981 Remote Similarity NPC307411
0.6981 Remote Similarity NPC83423
0.6981 Remote Similarity NPC212598
0.6975 Remote Similarity NPC472536
0.6975 Remote Similarity NPC103391
0.6972 Remote Similarity NPC14961
0.6972 Remote Similarity NPC270013
0.6972 Remote Similarity NPC272050
0.6967 Remote Similarity NPC477143
0.6967 Remote Similarity NPC477140
0.6964 Remote Similarity NPC133907
0.6964 Remote Similarity NPC46998
0.6964 Remote Similarity NPC128733
0.6964 Remote Similarity NPC185141
0.6964 Remote Similarity NPC110443
0.6961 Remote Similarity NPC474252
0.6957 Remote Similarity NPC469853
0.6952 Remote Similarity NPC248602
0.6949 Remote Similarity NPC469865
0.6944 Remote Similarity NPC212486
0.6944 Remote Similarity NPC81419
0.6944 Remote Similarity NPC179746
0.6937 Remote Similarity NPC308567
0.6937 Remote Similarity NPC255592
0.6937 Remote Similarity NPC261377
0.693 Remote Similarity NPC203659
0.693 Remote Similarity NPC74035
0.693 Remote Similarity NPC472756
0.6923 Remote Similarity NPC182383
0.6923 Remote Similarity NPC261380
0.6923 Remote Similarity NPC255307
0.6923 Remote Similarity NPC165162
0.6923 Remote Similarity NPC11804
0.6923 Remote Similarity NPC21469
0.6923 Remote Similarity NPC137033
0.6916 Remote Similarity NPC166554
0.6916 Remote Similarity NPC129419
0.6916 Remote Similarity NPC471399
0.6909 Remote Similarity NPC476315
0.6909 Remote Similarity NPC121857
0.6903 Remote Similarity NPC149371
0.6903 Remote Similarity NPC128501
0.6903 Remote Similarity NPC473596
0.6903 Remote Similarity NPC474747
0.6897 Remote Similarity NPC307903
0.6897 Remote Similarity NPC140251
0.6897 Remote Similarity NPC70235
0.6893 Remote Similarity NPC40746
0.6893 Remote Similarity NPC11620
0.6893 Remote Similarity NPC161045
0.6893 Remote Similarity NPC169575
0.6887 Remote Similarity NPC202672
0.6887 Remote Similarity NPC227379
0.6887 Remote Similarity NPC153805
0.6887 Remote Similarity NPC474471
0.6887 Remote Similarity NPC476803
0.6881 Remote Similarity NPC81386
0.6881 Remote Similarity NPC256368
0.6881 Remote Similarity NPC474035
0.687 Remote Similarity NPC476740
0.687 Remote Similarity NPC476738
0.687 Remote Similarity NPC469852
0.6863 Remote Similarity NPC112868
0.6863 Remote Similarity NPC471325
0.6857 Remote Similarity NPC261721
0.6857 Remote Similarity NPC69082
0.6857 Remote Similarity NPC308412
0.6857 Remote Similarity NPC311163
0.6857 Remote Similarity NPC134885
0.6857 Remote Similarity NPC477015
0.6857 Remote Similarity NPC210218
0.6857 Remote Similarity NPC204686
0.6857 Remote Similarity NPC47937
0.6857 Remote Similarity NPC150755
0.6857 Remote Similarity NPC134807
0.6857 Remote Similarity NPC473687
0.6857 Remote Similarity NPC234038
0.6857 Remote Similarity NPC469910
0.6857 Remote Similarity NPC219498
0.6857 Remote Similarity NPC112685
0.6857 Remote Similarity NPC279267
0.6852 Remote Similarity NPC470373
0.6852 Remote Similarity NPC208886
0.6852 Remote Similarity NPC12172
0.6852 Remote Similarity NPC470379
0.6847 Remote Similarity NPC20066
0.6847 Remote Similarity NPC476344
0.6842 Remote Similarity NPC474827
0.6842 Remote Similarity NPC110989
0.6842 Remote Similarity NPC199831
0.6842 Remote Similarity NPC309398
0.6842 Remote Similarity NPC474828
0.6842 Remote Similarity NPC68001
0.6838 Remote Similarity NPC473578
0.6838 Remote Similarity NPC133729
0.6827 Remote Similarity NPC163093
0.6827 Remote Similarity NPC114979
0.6827 Remote Similarity NPC474251
0.6827 Remote Similarity NPC476804
0.6827 Remote Similarity NPC31086
0.6827 Remote Similarity NPC191476
0.6822 Remote Similarity NPC474032
0.6822 Remote Similarity NPC268298
0.6822 Remote Similarity NPC280612
0.6822 Remote Similarity NPC159369
0.6822 Remote Similarity NPC477017
0.6822 Remote Similarity NPC477016
0.6822 Remote Similarity NPC39290
0.6818 Remote Similarity NPC150041
0.6814 Remote Similarity NPC47880
0.6814 Remote Similarity NPC476270
0.6814 Remote Similarity NPC474742
0.6807 Remote Similarity NPC261750
0.6807 Remote Similarity NPC1111

  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 NPC154601 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
0.7456 Intermediate Similarity NPD7116 Clinical (unspecified phase)
0.7404 Intermediate Similarity NPD6698 Approved
0.7404 Intermediate Similarity NPD46 Approved
0.7069 Intermediate Similarity NPD6421 Discontinued
0.7 Intermediate Similarity NPD7500 Approved
0.6916 Remote Similarity NPD7838 Discovery
0.6855 Remote Similarity NPD7623 Phase 3
0.6855 Remote Similarity NPD7624 Clinical (unspecified phase)
0.6852 Remote Similarity NPD7983 Approved
0.6829 Remote Similarity NPD7299 Clinical (unspecified phase)
0.6721 Remote Similarity NPD7505 Discontinued
0.6667 Remote Similarity NPD7641 Discontinued
0.6667 Remote Similarity NPD7642 Approved
0.6667 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6641 Remote Similarity NPD7747 Phase 1
0.6641 Remote Similarity NPD7746 Phase 1
0.664 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6607 Remote Similarity NPD7839 Suspended
0.6606 Remote Similarity NPD5785 Approved
0.6571 Remote Similarity NPD7154 Phase 3
0.6535 Remote Similarity NPD7829 Approved
0.6535 Remote Similarity NPD7830 Approved
0.6512 Remote Similarity NPD8074 Phase 3
0.65 Remote Similarity NPD6371 Approved
0.65 Remote Similarity NPD6420 Discontinued
0.6491 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6476 Remote Similarity NPD6435 Approved
0.6471 Remote Similarity NPD6686 Approved
0.6452 Remote Similarity NPD7115 Discovery
0.6449 Remote Similarity NPD5363 Approved
0.6434 Remote Similarity NPD8273 Phase 1
0.6387 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6379 Remote Similarity NPD5344 Discontinued
0.6378 Remote Similarity NPD8444 Approved
0.6348 Remote Similarity NPD4225 Approved
0.6339 Remote Similarity NPD5779 Approved
0.6339 Remote Similarity NPD5781 Clinical (unspecified phase)
0.6339 Remote Similarity NPD5778 Approved
0.6316 Remote Similarity NPD4228 Discovery
0.6311 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6311 Remote Similarity NPD7601 Clinical (unspecified phase)
0.6311 Remote Similarity NPD1719 Phase 1
0.6296 Remote Similarity NPD8415 Approved
0.6286 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6286 Remote Similarity NPD5368 Approved
0.6271 Remote Similarity NPD2258 Approved
0.6271 Remote Similarity NPD2259 Approved
0.6262 Remote Similarity NPD5362 Discontinued
0.6239 Remote Similarity NPD5786 Approved
0.6216 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6216 Remote Similarity NPD6101 Approved
0.6183 Remote Similarity NPD8451 Approved
0.6168 Remote Similarity NPD4269 Approved
0.6168 Remote Similarity NPD4270 Approved
0.6148 Remote Similarity NPD6413 Approved
0.6147 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6136 Remote Similarity NPD8448 Approved
0.6132 Remote Similarity NPD4822 Approved
0.6132 Remote Similarity NPD4819 Approved
0.6132 Remote Similarity NPD4821 Approved
0.6132 Remote Similarity NPD4820 Approved
0.6131 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6129 Remote Similarity NPD6053 Discontinued
0.6106 Remote Similarity NPD6411 Approved
0.6095 Remote Similarity NPD4271 Approved
0.6095 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6095 Remote Similarity NPD4268 Approved
0.6075 Remote Similarity NPD5369 Approved
0.6074 Remote Similarity NPD7260 Phase 2
0.6063 Remote Similarity NPD6935 Phase 3
0.6063 Remote Similarity NPD6936 Clinical (unspecified phase)
0.6055 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6033 Remote Similarity NPD4211 Phase 1
0.6019 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6017 Remote Similarity NPD6648 Approved
0.6017 Remote Similarity NPD6404 Discontinued
0.6 Remote Similarity NPD1694 Approved
0.6 Remote Similarity NPD8392 Approved
0.6 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6 Remote Similarity NPD8391 Approved
0.6 Remote Similarity NPD8513 Phase 3
0.6 Remote Similarity NPD8390 Approved
0.6 Remote Similarity NPD8297 Approved
0.5985 Remote Similarity NPD8341 Approved
0.5985 Remote Similarity NPD8340 Approved
0.5985 Remote Similarity NPD8299 Approved
0.5985 Remote Similarity NPD8342 Approved
0.5981 Remote Similarity NPD4252 Approved
0.5962 Remote Similarity NPD8039 Approved
0.5943 Remote Similarity NPD3732 Approved
0.594 Remote Similarity NPD4816 Clinical (unspecified phase)
0.5935 Remote Similarity NPD6881 Approved
0.5935 Remote Similarity NPD6899 Approved
0.5902 Remote Similarity NPD6640 Phase 3
0.5893 Remote Similarity NPD4250 Approved
0.5893 Remote Similarity NPD4251 Approved
0.5891 Remote Similarity NPD6918 Phase 1
0.5878 Remote Similarity NPD8517 Approved
0.5878 Remote Similarity NPD8516 Approved
0.5878 Remote Similarity NPD8515 Approved
0.5872 Remote Similarity NPD5209 Approved
0.5854 Remote Similarity NPD5697 Approved
0.5849 Remote Similarity NPD4756 Discovery
0.584 Remote Similarity NPD7290 Approved
0.584 Remote Similarity NPD7102 Approved
0.584 Remote Similarity NPD6883 Approved
0.5833 Remote Similarity NPD8080 Discontinued
0.5818 Remote Similarity NPD5332 Approved
0.5818 Remote Similarity NPD5331 Approved
0.5818 Remote Similarity NPD6110 Phase 1
0.5816 Remote Similarity NPD6334 Approved
0.5816 Remote Similarity NPD6333 Approved
0.5804 Remote Similarity NPD8384 Approved
0.5804 Remote Similarity NPD4249 Approved
0.58 Remote Similarity NPD7331 Phase 2
0.5798 Remote Similarity NPD7638 Approved
0.5797 Remote Similarity NPD6845 Suspended
0.5794 Remote Similarity NPD6869 Approved
0.5794 Remote Similarity NPD6649 Approved
0.5794 Remote Similarity NPD2204 Approved
0.5794 Remote Similarity NPD8130 Phase 1
0.5794 Remote Similarity NPD6617 Approved
0.5794 Remote Similarity NPD6650 Approved
0.5794 Remote Similarity NPD6847 Approved
0.5789 Remote Similarity NPD7604 Phase 2
0.5782 Remote Similarity NPD7274 Clinical (unspecified phase)
0.578 Remote Similarity NPD4790 Discontinued
0.5776 Remote Similarity NPD6399 Phase 3
0.5772 Remote Similarity NPD7128 Approved
0.5772 Remote Similarity NPD6402 Approved
0.5772 Remote Similarity NPD5739 Approved
0.5772 Remote Similarity NPD6675 Approved
0.576 Remote Similarity NPD6014 Approved
0.576 Remote Similarity NPD6013 Approved
0.576 Remote Similarity NPD6012 Approved
0.576 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5758 Remote Similarity NPD3197 Phase 1
0.5755 Remote Similarity NPD4738 Phase 2
0.575 Remote Similarity NPD7640 Approved
0.575 Remote Similarity NPD7639 Approved
0.5748 Remote Similarity NPD6882 Approved
0.5739 Remote Similarity NPD8522 Clinical (unspecified phase)
0.5738 Remote Similarity NPD1407 Approved
0.5726 Remote Similarity NPD5282 Discontinued
0.5726 Remote Similarity NPD6412 Phase 2
0.5726 Remote Similarity NPD7748 Approved
0.5714 Remote Similarity NPD6083 Phase 2
0.5714 Remote Similarity NPD6084 Phase 2
0.5714 Remote Similarity NPD7902 Approved
0.5704 Remote Similarity NPD7507 Approved
0.5703 Remote Similarity NPD4632 Approved
0.5703 Remote Similarity NPD1376 Discontinued
0.5702 Remote Similarity NPD4264 Clinical (unspecified phase)
0.57 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5692 Remote Similarity NPD8137 Clinical (unspecified phase)
0.569 Remote Similarity NPD4810 Clinical (unspecified phase)
0.569 Remote Similarity NPD7515 Phase 2
0.569 Remote Similarity NPD7637 Suspended
0.5682 Remote Similarity NPD6319 Approved
0.568 Remote Similarity NPD6011 Approved
0.568 Remote Similarity NPD7320 Approved
0.568 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5664 Remote Similarity NPD6422 Discontinued
0.5656 Remote Similarity NPD3653 Clinical (unspecified phase)
0.5652 Remote Similarity NPD1695 Approved
0.5652 Remote Similarity NPD5370 Suspended
0.5649 Remote Similarity NPD7756 Clinical (unspecified phase)
0.5639 Remote Similarity NPD6921 Approved
0.5639 Remote Similarity NPD8269 Approved
0.5639 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5639 Remote Similarity NPD8268 Approved
0.5639 Remote Similarity NPD6908 Approved
0.5639 Remote Similarity NPD8267 Approved
0.5639 Remote Similarity NPD6909 Approved
0.5639 Remote Similarity NPD8266 Approved
0.5635 Remote Similarity NPD6372 Approved
0.5635 Remote Similarity NPD6373 Approved
0.5631 Remote Similarity NPD1082 Approved
0.5631 Remote Similarity NPD791 Approved
0.5631 Remote Similarity NPD15 Approved
0.563 Remote Similarity NPD4792 Clinical (unspecified phase)
0.561 Remote Similarity NPD6647 Phase 2
0.5603 Remote Similarity NPD790 Approved
0.56 Remote Similarity NPD5701 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