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: NPC313677

*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
NPT137 Cell Line L1210 Mus musculus GI50 = 220.0 nM PMID[549440]
NPT180 Cell Line HCT-8 Homo sapiens GI50 = 1500.0 nM PMID[549440]

☑ 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 NPC313677 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
0.987 High Similarity NPC315559
0.8228 Intermediate Similarity NPC315843
0.8 Intermediate Similarity NPC107654
0.7975 Intermediate Similarity NPC316185
0.7821 Intermediate Similarity NPC63873
0.7792 Intermediate Similarity NPC201356
0.7792 Intermediate Similarity NPC146811
0.7662 Intermediate Similarity NPC19769
0.7662 Intermediate Similarity NPC96414
0.7654 Intermediate Similarity NPC284006
0.7586 Intermediate Similarity NPC44261
0.7532 Intermediate Similarity NPC148233
0.7532 Intermediate Similarity NPC25747
0.7531 Intermediate Similarity NPC293114
0.7529 Intermediate Similarity NPC180725
0.75 Intermediate Similarity NPC474026
0.75 Intermediate Similarity NPC26810
0.75 Intermediate Similarity NPC151481
0.7442 Intermediate Similarity NPC133226
0.7442 Intermediate Similarity NPC470147
0.7416 Intermediate Similarity NPC475034
0.7412 Intermediate Similarity NPC248775
0.7407 Intermediate Similarity NPC476037
0.7407 Intermediate Similarity NPC59558
0.7386 Intermediate Similarity NPC142111
0.7386 Intermediate Similarity NPC473315
0.7375 Intermediate Similarity NPC238223
0.7356 Intermediate Similarity NPC315731
0.7342 Intermediate Similarity NPC124586
0.7342 Intermediate Similarity NPC276299
0.7326 Intermediate Similarity NPC470148
0.7326 Intermediate Similarity NPC470149
0.7326 Intermediate Similarity NPC1180
0.7303 Intermediate Similarity NPC475035
0.7303 Intermediate Similarity NPC473308
0.7273 Intermediate Similarity NPC55376
0.7273 Intermediate Similarity NPC251026
0.7253 Intermediate Similarity NPC475037
0.725 Intermediate Similarity NPC132286
0.7229 Intermediate Similarity NPC329890
0.7215 Intermediate Similarity NPC273600
0.7215 Intermediate Similarity NPC470123
0.7209 Intermediate Similarity NPC279532
0.7195 Intermediate Similarity NPC202011
0.7195 Intermediate Similarity NPC329904
0.7195 Intermediate Similarity NPC473361
0.7195 Intermediate Similarity NPC476012
0.7176 Intermediate Similarity NPC470705
0.716 Intermediate Similarity NPC475760
0.7159 Intermediate Similarity NPC184208
0.7159 Intermediate Similarity NPC8538
0.7143 Intermediate Similarity NPC208473
0.7143 Intermediate Similarity NPC470686
0.7143 Intermediate Similarity NPC474280
0.7143 Intermediate Similarity NPC26223
0.7126 Intermediate Similarity NPC139712
0.7125 Intermediate Similarity NPC37382
0.7111 Intermediate Similarity NPC161670
0.7093 Intermediate Similarity NPC233071
0.7093 Intermediate Similarity NPC474278
0.7093 Intermediate Similarity NPC475711
0.7089 Intermediate Similarity NPC308457
0.7073 Intermediate Similarity NPC475982
0.7059 Intermediate Similarity NPC478192
0.7059 Intermediate Similarity NPC327041
0.7059 Intermediate Similarity NPC478196
0.7059 Intermediate Similarity NPC478194
0.7059 Intermediate Similarity NPC285840
0.7059 Intermediate Similarity NPC478191
0.7059 Intermediate Similarity NPC478193
0.7059 Intermediate Similarity NPC478195
0.7037 Intermediate Similarity NPC122627
0.7024 Intermediate Similarity NPC329914
0.7024 Intermediate Similarity NPC327383
0.7024 Intermediate Similarity NPC185186
0.7021 Intermediate Similarity NPC3952
0.7021 Intermediate Similarity NPC177668
0.7013 Intermediate Similarity NPC302564
0.7 Intermediate Similarity NPC16488
0.7 Intermediate Similarity NPC161045
0.7 Intermediate Similarity NPC282760
0.6989 Remote Similarity NPC470137
0.6979 Remote Similarity NPC469491
0.6977 Remote Similarity NPC188860
0.6977 Remote Similarity NPC203277
0.6966 Remote Similarity NPC474894
0.6957 Remote Similarity NPC61527
0.6957 Remote Similarity NPC311163
0.6957 Remote Similarity NPC316426
0.6957 Remote Similarity NPC315395
0.6939 Remote Similarity NPC475332
0.6932 Remote Similarity NPC475210
0.6932 Remote Similarity NPC471537
0.6923 Remote Similarity NPC266718
0.6915 Remote Similarity NPC133450
0.6905 Remote Similarity NPC475762
0.6897 Remote Similarity NPC315394
0.6889 Remote Similarity NPC474252
0.6882 Remote Similarity NPC475186
0.6882 Remote Similarity NPC118077
0.6875 Remote Similarity NPC29798
0.6875 Remote Similarity NPC109406
0.6875 Remote Similarity NPC282644
0.686 Remote Similarity NPC260396
0.686 Remote Similarity NPC161038
0.6848 Remote Similarity NPC471494
0.6848 Remote Similarity NPC470124
0.6848 Remote Similarity NPC11804
0.6842 Remote Similarity NPC324224
0.6842 Remote Similarity NPC327253
0.6842 Remote Similarity NPC472808
0.6829 Remote Similarity NPC478097
0.6818 Remote Similarity NPC318481
0.6818 Remote Similarity NPC474816
0.6818 Remote Similarity NPC182292
0.6818 Remote Similarity NPC477314
0.6818 Remote Similarity NPC317263
0.6818 Remote Similarity NPC209135
0.6813 Remote Similarity NPC474809
0.6809 Remote Similarity NPC260343
0.6804 Remote Similarity NPC256368
0.6795 Remote Similarity NPC97570
0.679 Remote Similarity NPC478098
0.679 Remote Similarity NPC471566
0.679 Remote Similarity NPC471565
0.679 Remote Similarity NPC478099
0.679 Remote Similarity NPC471556
0.6786 Remote Similarity NPC315597
0.6786 Remote Similarity NPC315285
0.6778 Remote Similarity NPC112868
0.6778 Remote Similarity NPC469469
0.6771 Remote Similarity NPC471324
0.6771 Remote Similarity NPC32552
0.6771 Remote Similarity NPC114172
0.6771 Remote Similarity NPC476075
0.6771 Remote Similarity NPC476084
0.6771 Remote Similarity NPC206679
0.675 Remote Similarity NPC473737
0.6747 Remote Similarity NPC474823
0.6747 Remote Similarity NPC310210
0.6744 Remote Similarity NPC476590
0.6744 Remote Similarity NPC114727
0.6744 Remote Similarity NPC474545
0.6742 Remote Similarity NPC99651
0.6742 Remote Similarity NPC226226
0.6742 Remote Similarity NPC55304
0.6742 Remote Similarity NPC271632
0.6739 Remote Similarity NPC186155
0.6739 Remote Similarity NPC78673
0.6739 Remote Similarity NPC160517
0.6737 Remote Similarity NPC212598
0.6735 Remote Similarity NPC300710
0.6735 Remote Similarity NPC170204
0.6735 Remote Similarity NPC272050
0.6709 Remote Similarity NPC258788
0.6707 Remote Similarity NPC475675
0.6707 Remote Similarity NPC475555
0.6705 Remote Similarity NPC262747
0.6705 Remote Similarity NPC275530
0.6703 Remote Similarity NPC474959
0.6703 Remote Similarity NPC475046
0.6703 Remote Similarity NPC310450
0.6703 Remote Similarity NPC11383
0.6703 Remote Similarity NPC26624
0.6702 Remote Similarity NPC313658
0.6702 Remote Similarity NPC316138
0.6702 Remote Similarity NPC45409
0.6702 Remote Similarity NPC199382
0.6701 Remote Similarity NPC238090
0.6701 Remote Similarity NPC320552
0.6701 Remote Similarity NPC159092
0.6701 Remote Similarity NPC472195
0.6701 Remote Similarity NPC472196
0.67 Remote Similarity NPC475653
0.67 Remote Similarity NPC203627
0.6667 Remote Similarity NPC255410
0.6667 Remote Similarity NPC473448
0.6667 Remote Similarity NPC475004
0.6667 Remote Similarity NPC470808
0.6667 Remote Similarity NPC472995
0.6667 Remote Similarity NPC223679
0.6667 Remote Similarity NPC288350
0.6667 Remote Similarity NPC473311
0.6667 Remote Similarity NPC315552
0.6667 Remote Similarity NPC173329
0.6634 Remote Similarity NPC475053
0.6633 Remote Similarity NPC159698
0.6632 Remote Similarity NPC60765
0.663 Remote Similarity NPC286770
0.663 Remote Similarity NPC116543
0.663 Remote Similarity NPC169575
0.663 Remote Similarity NPC284472
0.663 Remote Similarity NPC229799
0.663 Remote Similarity NPC40746
0.6629 Remote Similarity NPC326753
0.6629 Remote Similarity NPC473471
0.6629 Remote Similarity NPC28049
0.6628 Remote Similarity NPC238948
0.6628 Remote Similarity NPC316851
0.6628 Remote Similarity NPC12815

  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 NPC313677 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
0.7021 Intermediate Similarity NPD7838 Discovery
0.67 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6559 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6495 Remote Similarity NPD46 Approved
0.6495 Remote Similarity NPD6698 Approved
0.6408 Remote Similarity NPD5344 Discontinued
0.6311 Remote Similarity NPD6648 Approved
0.6263 Remote Similarity NPD7983 Approved
0.619 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6129 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6098 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6058 Remote Similarity NPD4225 Approved
0.6049 Remote Similarity NPD585 Clinical (unspecified phase)
0.6047 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5957 Remote Similarity NPD4819 Approved
0.5957 Remote Similarity NPD4820 Approved
0.5957 Remote Similarity NPD4822 Approved
0.5957 Remote Similarity NPD4821 Approved
0.5914 Remote Similarity NPD4268 Approved
0.5914 Remote Similarity NPD4271 Approved
0.5854 Remote Similarity NPD9119 Approved
0.5854 Remote Similarity NPD69 Approved
0.5842 Remote Similarity NPD5785 Approved
0.5833 Remote Similarity NPD5209 Approved
0.5806 Remote Similarity NPD4756 Discovery
0.5784 Remote Similarity NPD7637 Suspended
0.5776 Remote Similarity NPD7505 Discontinued
0.5773 Remote Similarity NPD7154 Phase 3
0.5758 Remote Similarity NPD4249 Approved
0.5752 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5732 Remote Similarity NPD9118 Approved
0.5728 Remote Similarity NPD5779 Approved
0.5728 Remote Similarity NPD5778 Approved
0.5714 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4220 Pre-registration
0.5714 Remote Similarity NPD7503 Approved
0.5714 Remote Similarity NPD4732 Discontinued
0.5714 Remote Similarity NPD7839 Suspended
0.57 Remote Similarity NPD4250 Approved
0.57 Remote Similarity NPD4251 Approved
0.5698 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5676 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5664 Remote Similarity NPD6371 Approved
0.5663 Remote Similarity NPD6109 Phase 1
0.5657 Remote Similarity NPD5363 Approved
0.5647 Remote Similarity NPD4191 Approved
0.5647 Remote Similarity NPD4193 Approved
0.5647 Remote Similarity NPD4192 Approved
0.5647 Remote Similarity NPD4194 Approved
0.5641 Remote Similarity NPD7115 Discovery
0.5625 Remote Similarity NPD6686 Approved
0.5619 Remote Similarity NPD1698 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