Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC313362

*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
NPT1080 Individual Protein Histone acetyltransferase PCAF Homo sapiens IC50 = 5600.0 nM PMID[546151]
NPT1080 Individual Protein Histone acetyltransferase PCAF Homo sapiens IC50 = 5000.0 nM PMID[546152]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 25.48 % PMID[546153]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.06 % PMID[546154]

☑ 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 NPC313362 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
0.7755 Intermediate Similarity NPC134825
0.7426 Intermediate Similarity NPC229477
0.7091 Intermediate Similarity NPC317642
0.6842 Remote Similarity NPC474430
0.6768 Remote Similarity NPC301874
0.6721 Remote Similarity NPC218710
0.6701 Remote Similarity NPC271732
0.6609 Remote Similarity NPC291610
0.6532 Remote Similarity NPC313673
0.6522 Remote Similarity NPC326792
0.6514 Remote Similarity NPC173991
0.6471 Remote Similarity NPC20322
0.6435 Remote Similarity NPC316435
0.6422 Remote Similarity NPC297532
0.6406 Remote Similarity NPC475915
0.6356 Remote Similarity NPC328877
0.6293 Remote Similarity NPC75496
0.6293 Remote Similarity NPC323726
0.6281 Remote Similarity NPC302790
0.627 Remote Similarity NPC125416
0.6241 Remote Similarity NPC469949
0.6226 Remote Similarity NPC307456
0.6216 Remote Similarity NPC315403
0.6198 Remote Similarity NPC434
0.6198 Remote Similarity NPC79618
0.6182 Remote Similarity NPC262295
0.6176 Remote Similarity NPC66775
0.6161 Remote Similarity NPC92689
0.614 Remote Similarity NPC476483
0.6111 Remote Similarity NPC15839
0.6095 Remote Similarity NPC12857
0.6094 Remote Similarity NPC31651
0.6087 Remote Similarity NPC316104
0.6087 Remote Similarity NPC162417
0.6063 Remote Similarity NPC143156
0.6055 Remote Similarity NPC169016
0.6036 Remote Similarity NPC43655
0.6032 Remote Similarity NPC296163
0.6018 Remote Similarity NPC191444
0.6 Remote Similarity NPC475707
0.5982 Remote Similarity NPC111233
0.5982 Remote Similarity NPC30445
0.5969 Remote Similarity NPC313449
0.5946 Remote Similarity NPC258046
0.5929 Remote Similarity NPC176858
0.5929 Remote Similarity NPC107135
0.5926 Remote Similarity NPC252794
0.5906 Remote Similarity NPC314141
0.5887 Remote Similarity NPC164802
0.5882 Remote Similarity NPC145754
0.5846 Remote Similarity NPC192209
0.5827 Remote Similarity NPC476687
0.5827 Remote Similarity NPC476685
0.5827 Remote Similarity NPC53044
0.5827 Remote Similarity NPC476689
0.5817 Remote Similarity NPC236711
0.5809 Remote Similarity NPC322433
0.5806 Remote Similarity NPC44836
0.5781 Remote Similarity NPC322735
0.5781 Remote Similarity NPC187036
0.5776 Remote Similarity NPC108800
0.5766 Remote Similarity NPC476950
0.5755 Remote Similarity NPC139658
0.5739 Remote Similarity NPC78154
0.5736 Remote Similarity NPC329190
0.5735 Remote Similarity NPC27740
0.5734 Remote Similarity NPC325252
0.5734 Remote Similarity NPC218268
0.5726 Remote Similarity NPC469330
0.5724 Remote Similarity NPC471164
0.5714 Remote Similarity NPC179605
0.5714 Remote Similarity NPC279385
0.5701 Remote Similarity NPC98269
0.5701 Remote Similarity NPC325662
0.5695 Remote Similarity NPC475763
0.5693 Remote Similarity NPC245244
0.5693 Remote Similarity NPC146373
0.5693 Remote Similarity NPC166424
0.5692 Remote Similarity NPC288232
0.5685 Remote Similarity NPC115611
0.5683 Remote Similarity NPC89490
0.5683 Remote Similarity NPC187231
0.5678 Remote Similarity NPC329430
0.5676 Remote Similarity NPC119677
0.5672 Remote Similarity NPC103292
0.5669 Remote Similarity NPC329358
0.5664 Remote Similarity NPC198988
0.5662 Remote Similarity NPC192533
0.566 Remote Similarity NPC98976
0.5659 Remote Similarity NPC57051
0.5652 Remote Similarity NPC240134
0.5643 Remote Similarity NPC475090
0.5643 Remote Similarity NPC329896
0.5643 Remote Similarity NPC475105
0.563 Remote Similarity NPC268534
0.563 Remote Similarity NPC39818
0.5625 Remote Similarity NPC216159
0.562 Remote Similarity NPC213774
0.5612 Remote Similarity NPC209389
0.5607 Remote Similarity NPC271642
0.56 Remote Similarity NPC24060

  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 NPC313362 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
0.8899 High Similarity NPD299 Phase 3
0.8257 Intermediate Similarity NPD909 Clinical (unspecified phase)
0.7521 Intermediate Similarity NPD2964 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD233 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD178 Clinical (unspecified phase)
0.6857 Remote Similarity NPD1204 Discontinued
0.6807 Remote Similarity NPD2999 Approved
0.6807 Remote Similarity NPD3001 Approved
0.6794 Remote Similarity NPD9466 Discontinued
0.6752 Remote Similarity NPD1824 Discontinued
0.6752 Remote Similarity NPD1111 Phase 3
0.6752 Remote Similarity NPD1112 Phase 3
0.6692 Remote Similarity NPD2036 Approved
0.6692 Remote Similarity NPD9467 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2467 Approved
0.6667 Remote Similarity NPD2463 Approved
0.6667 Remote Similarity NPD261 Approved
0.6667 Remote Similarity NPD2464 Approved
0.6639 Remote Similarity NPD3548 Approved
0.661 Remote Similarity NPD278 Approved
0.6585 Remote Similarity NPD202 Clinical (unspecified phase)
0.6585 Remote Similarity NPD1720 Phase 2
0.6585 Remote Similarity NPD1723 Phase 2
0.656 Remote Similarity NPD9700 Clinical (unspecified phase)
0.6557 Remote Similarity NPD1311 Approved
0.6522 Remote Similarity NPD479 Approved
0.6515 Remote Similarity NPD3424 Clinical (unspecified phase)
0.6504 Remote Similarity NPD1813 Discontinued
0.6475 Remote Similarity NPD560 Approved
0.6475 Remote Similarity NPD561 Approved
0.6471 Remote Similarity NPD1054 Approved
0.6466 Remote Similarity NPD708 Approved
0.6412 Remote Similarity NPD572 Clinical (unspecified phase)
0.6406 Remote Similarity NPD4811 Discontinued
0.6404 Remote Similarity NPD9070 Clinical (unspecified phase)
0.6403 Remote Similarity NPD1953 Discontinued
0.64 Remote Similarity NPD1312 Approved
0.6389 Remote Similarity NPD499 Phase 3
0.6389 Remote Similarity NPD1405 Approved
0.6387 Remote Similarity NPD990 Approved
0.6387 Remote Similarity NPD3546 Approved
0.6387 Remote Similarity NPD993 Approved
0.6387 Remote Similarity NPD3545 Approved
0.6364 Remote Similarity NPD1107 Approved
0.6364 Remote Similarity NPD1108 Approved
0.6356 Remote Similarity NPD1728 Clinical (unspecified phase)
0.635 Remote Similarity NPD5227 Clinical (unspecified phase)
0.6349 Remote Similarity NPD2638 Clinical (unspecified phase)
0.6338 Remote Similarity NPD9691 Discontinued
0.6336 Remote Similarity NPD3080 Clinical (unspecified phase)
0.6333 Remote Similarity NPD5253 Approved
0.6333 Remote Similarity NPD4115 Approved
0.6333 Remote Similarity NPD458 Approved
0.6333 Remote Similarity NPD4114 Approved
0.6308 Remote Similarity NPD5787 Discontinued
0.6301 Remote Similarity NPD9715 Phase 2
0.6299 Remote Similarity NPD726 Discontinued
0.627 Remote Similarity NPD5243 Approved
0.627 Remote Similarity NPD9720 Approved
0.627 Remote Similarity NPD9719 Approved
0.627 Remote Similarity NPD5245 Approved
0.627 Remote Similarity NPD5244 Approved
0.626 Remote Similarity NPD3565 Approved
0.626 Remote Similarity NPD3036 Approved
0.626 Remote Similarity NPD3566 Approved
0.626 Remote Similarity NPD2518 Approved
0.626 Remote Similarity NPD1885 Approved
0.626 Remote Similarity NPD2521 Approved
0.626 Remote Similarity NPD2519 Approved
0.625 Remote Similarity NPD7160 Approved
0.625 Remote Similarity NPD1306 Clinical (unspecified phase)
0.625 Remote Similarity NPD1064 Approved
0.625 Remote Similarity NPD1065 Approved
0.6241 Remote Similarity NPD6712 Approved
0.6241 Remote Similarity NPD6713 Approved
0.624 Remote Similarity NPD4085 Approved
0.6231 Remote Similarity NPD9598 Discontinued
0.623 Remote Similarity NPD2520 Approved
0.623 Remote Similarity NPD4116 Approved
0.623 Remote Similarity NPD7633 Discontinued
0.623 Remote Similarity NPD2522 Approved
0.6222 Remote Similarity NPD5782 Phase 3
0.622 Remote Similarity NPD153 Clinical (unspecified phase)
0.6216 Remote Similarity NPD9108 Approved
0.6214 Remote Similarity NPD1870 Approved
0.6212 Remote Similarity NPD1324 Clinical (unspecified phase)
0.6172 Remote Similarity NPD9392 Approved
0.6172 Remote Similarity NPD5657 Phase 3
0.6172 Remote Similarity NPD9396 Approved
0.6172 Remote Similarity NPD541 Approved
0.617 Remote Similarity NPD7044 Discontinued
0.6165 Remote Similarity NPD1950 Approved
0.6165 Remote Similarity NPD525 Clinical (unspecified phase)
0.6165 Remote Similarity NPD1949 Approved
0.6165 Remote Similarity NPD9499 Clinical (unspecified phase)
0.616 Remote Similarity NPD5180 Approved
0.616 Remote Similarity NPD5179 Approved
0.616 Remote Similarity NPD2913 Approved
0.616 Remote Similarity NPD2914 Approved
0.616 Remote Similarity NPD5181 Approved
0.6154 Remote Similarity NPD1124 Approved
0.6154 Remote Similarity NPD1123 Approved
0.6148 Remote Similarity NPD1342 Approved
0.6148 Remote Similarity NPD4019 Clinical (unspecified phase)
0.6142 Remote Similarity NPD6070 Approved
0.6142 Remote Similarity NPD6069 Approved
0.614 Remote Similarity NPD1394 Approved
0.614 Remote Similarity NPD462 Approved
0.614 Remote Similarity NPD463 Approved
0.614 Remote Similarity NPD464 Approved
0.6129 Remote Similarity NPD3009 Approved
0.6129 Remote Similarity NPD526 Approved
0.6129 Remote Similarity NPD3010 Approved
0.6129 Remote Similarity NPD2039 Approved
0.6129 Remote Similarity NPD2038 Approved
0.6119 Remote Similarity NPD2146 Clinical (unspecified phase)
0.6115 Remote Similarity NPD2399 Clinical (unspecified phase)
0.6111 Remote Similarity NPD5629 Discontinued
0.6107 Remote Similarity NPD9527 Approved
0.6107 Remote Similarity NPD9528 Approved
0.6103 Remote Similarity NPD1619 Phase 3
0.6098 Remote Similarity NPD1539 Approved
0.6094 Remote Similarity NPD1057 Approved
0.6094 Remote Similarity NPD3005 Phase 3
0.6094 Remote Similarity NPD1055 Approved
0.609 Remote Similarity NPD8128 Discontinued
0.608 Remote Similarity NPD734 Approved
0.6074 Remote Similarity NPD3011 Approved
0.6074 Remote Similarity NPD3012 Approved
0.6074 Remote Similarity NPD3008 Approved
0.6068 Remote Similarity NPD9270 Clinical (unspecified phase)
0.605 Remote Similarity NPD4735 Approved
0.605 Remote Similarity NPD4734 Approved
0.6047 Remote Similarity NPD922 Approved
0.6043 Remote Similarity NPD679 Approved
0.6043 Remote Similarity NPD1071 Clinical (unspecified phase)
0.6033 Remote Similarity NPD156 Phase 3
0.6032 Remote Similarity NPD456 Approved
0.6032 Remote Similarity NPD2587 Approved
0.6028 Remote Similarity NPD7142 Discontinued
0.6014 Remote Similarity NPD803 Phase 1
0.6 Remote Similarity NPD3865 Approved
0.6 Remote Similarity NPD1515 Discontinued
0.6 Remote Similarity NPD2867 Approved
0.6 Remote Similarity NPD308 Approved
0.6 Remote Similarity NPD1056 Approved
0.5983 Remote Similarity NPD716 Approved
0.5983 Remote Similarity NPD9352 Approved
0.597 Remote Similarity NPD2143 Discontinued
0.5969 Remote Similarity NPD7481 Approved
0.5969 Remote Similarity NPD7480 Approved
0.5957 Remote Similarity NPD6358 Phase 2
0.5956 Remote Similarity NPD1781 Discontinued
0.5954 Remote Similarity NPD1525 Approved
0.5948 Remote Similarity NPD9188 Approved
0.5944 Remote Similarity NPD1902 Approved
0.5944 Remote Similarity NPD1904 Approved
0.5938 Remote Similarity NPD2925 Approved
0.5938 Remote Similarity NPD2924 Approved
0.5935 Remote Similarity NPD6299 Approved
0.5935 Remote Similarity NPD1002 Clinical (unspecified phase)
0.5935 Remote Similarity NPD6300 Approved
0.5915 Remote Similarity NPD2528 Approved
0.5912 Remote Similarity NPD2918 Clinical (unspecified phase)
0.5912 Remote Similarity NPD1095 Clinical (unspecified phase)
0.5912 Remote Similarity NPD8263 Discontinued
0.5912 Remote Similarity NPD2919 Clinical (unspecified phase)
0.5909 Remote Similarity NPD3582 Approved
0.5906 Remote Similarity NPD3387 Approved
0.5899 Remote Similarity NPD2949 Approved
0.5899 Remote Similarity NPD2950 Approved
0.5899 Remote Similarity NPD3137 Clinical (unspecified phase)
0.5896 Remote Similarity NPD9541 Approved
0.5896 Remote Similarity NPD2938 Approved
0.5896 Remote Similarity NPD9539 Approved
0.5896 Remote Similarity NPD2940 Approved
0.5891 Remote Similarity NPD3483 Approved
0.5891 Remote Similarity NPD3484 Approved
0.5891 Remote Similarity NPD1171 Approved
0.5887 Remote Similarity NPD6102 Clinical (unspecified phase)
0.5887 Remote Similarity NPD477 Phase 1
0.5887 Remote Similarity NPD1721 Clinical (unspecified phase)
0.5882 Remote Similarity NPD9353 Approved
0.5874 Remote Similarity NPD5068 Clinical (unspecified phase)
0.587 Remote Similarity NPD1070 Approved
0.587 Remote Similarity NPD1069 Approved
0.5865 Remote Similarity NPD5232 Approved
0.5865 Remote Similarity NPD4176 Approved
0.5865 Remote Similarity NPD5233 Approved
0.5865 Remote Similarity NPD5231 Approved
0.5865 Remote Similarity NPD4178 Approved
0.5865 Remote Similarity NPD2439 Approved
0.5856 Remote Similarity NPD9505 Clinical (unspecified phase)
0.5852 Remote Similarity NPD3584 Approved
0.5852 Remote Similarity NPD3585 Approved
0.5846 Remote Similarity NPD457 Approved
0.5845 Remote Similarity NPD4077 Clinical (unspecified phase)
0.5845 Remote Similarity NPD5318 Discontinued
0.5833 Remote Similarity NPD3625 Discontinued
0.5822 Remote Similarity NPD2866 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