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: NPC158854

*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
NPT1073 Individual Protein Dopamine transporter Rattus norvegicus Ki = 17800.0 nM PMID[575504]
NPT1072 Individual Protein Serotonin transporter Rattus norvegicus Ki = 412.0 nM PMID[575504]
NPT145 Individual Protein Mu opioid receptor Homo sapiens IC50 = 315.0 nM PMID[575505]
NPT272 Individual Protein Kappa opioid receptor Homo sapiens IC50 = 2370.0 nM PMID[575505]
NPT271 Individual Protein Delta opioid receptor Homo sapiens IC50 > 10000.0 nM PMID[575505]
NPT1074 Individual Protein Mu opioid receptor Cavia porcellus Ki = 451.0 nM PMID[575516]
NPT1075 Individual Protein Kappa opioid receptor Cavia porcellus Ki > 100000.0 nM PMID[575516]
NPT145 Individual Protein Mu opioid receptor Homo sapiens Emax = 28.0 % PMID[575520]
NPT145 Individual Protein Mu opioid receptor Homo sapiens EC50 = 9400.0 nM PMID[575520]
NPT166 Individual Protein Acyl coenzyme A:cholesterol acyltransferase Homo sapiens Km = 1900000.0 nM PMID[575523]
NPT166 Individual Protein Acyl coenzyme A:cholesterol acyltransferase Homo sapiens pKm = 2.72 n.a. PMID[575523]
NPT613 Individual Protein Solute carrier family 22 member 1 Homo sapiens FC = 1.1 n.a. PMID[575543]
NPT613 Individual Protein Solute carrier family 22 member 1 Homo sapiens FC = 1.2 n.a. PMID[575543]
NPT613 Individual Protein Solute carrier family 22 member 1 Homo sapiens IC50 = 22250.0 nM PMID[575543]
NPT4790 Others Monoamine transporters; serotonin & dopamine Rattus norvegicus Selectivity = 43.3 n.a. PMID[575504]
NPT3590 Protein Family Opioid receptor Rattus norvegicus IC50 = 6000.0 n.a. PMID[575506]
NPT3590 Protein Family Opioid receptor Rattus norvegicus IC50 = 80000.0 n.a. PMID[575506]
NPT3590 Protein Family Opioid receptor Rattus norvegicus Ratio = 13.3 n.a. PMID[575506]
NPT32 Organism Mus musculus Mus musculus Relative activity = 1.0 n.a. PMID[575507]
NPT4389 Protein Family Opioid receptors; mu/kappa/delta Homo sapiens IC50 = 500.0 nM PMID[575508]
NPT4389 Protein Family Opioid receptors; mu/kappa/delta Homo sapiens IC50 = 40000.0 nM PMID[575508]
NPT4389 Protein Family Opioid receptors; mu/kappa/delta Homo sapiens Ratio = 80.0 n.a. PMID[575508]
NPT32 Organism Mus musculus Mus musculus ED50 = 1.3 mg.kg-1 PMID[575509]
NPT27 Others Unspecified Vdss = 2.7 L.kg-1 PMID[575510]
NPT27 Others Unspecified Fu = 0.42 n.a. PMID[575510]
NPT35 Others n.a. pKa = 8.7 n.a. PMID[575510]
NPT32 Organism Mus musculus Mus musculus ED50 = 25.0 umol.kg-1 PMID[575511]
NPT35 Others n.a. LogD = 0.25 n.a. PMID[575512]
NPT27 Others Unspecified delta logD = -0.88 n.a. PMID[575512]
NPT35 Others n.a. pKa = 8.7 n.a. PMID[575512]
NPT27 Others Unspecified F = 79.0 % PMID[575512]
NPT29 Organism Rattus norvegicus Rattus norvegicus MED50 = 6.04 mg kg-1 PMID[575513]
NPT29 Organism Rattus norvegicus Rattus norvegicus Duration = 35.0 min PMID[575513]
NPT32 Organism Mus musculus Mus musculus ED50 = 4.1 mg.kg-1 PMID[575514]
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 6.15 mg.kg-1 PMID[575514]
NPT2863 Protein Family Opioid receptor Mus musculus IC50 = 500.0 nM PMID[575515]
NPT98 Individual Protein HERG Homo sapiens IC50 = 323.59 nM PMID[575517]
NPT615 Tissue Skin Homo sapiens log Kp = -6.46 n.a. PMID[575518]
NPT32 Organism Mus musculus Mus musculus TIME = 16.4 hr PMID[575519]
NPT32 Organism Mus musculus Mus musculus TIME = 14.3 hr PMID[575519]
NPT98 Individual Protein HERG Homo sapiens IC50 = 75857.76 nM PMID[575521]
NPT605 Organism Homo sapiens Homo sapiens CL = 4.9 mL.min-1.kg-1 PMID[575522]
NPT605 Organism Homo sapiens Homo sapiens CL_renal = 0.25 mL.min-1.kg-1 PMID[575522]
NPT35 Others n.a. pKa = 10.5 n.a. PMID[575524]
NPT614 Tissue Plasma Rattus norvegicus logFu = 0.42 n.a. PMID[575524]
NPT605 Organism Homo sapiens Homo sapiens Vdss = 2.7 L.kg-1 PMID[575524]
NPT27 Others Unspecified CL = 43.0 mL.min-1.kg-1 PMID[575525]
NPT27 Others Unspecified CL = 253.0 mL.min-1.kg-1 PMID[575525]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Fu = 0.42 n.a. PMID[575526]
NPT27 Others Unspecified CL = 1.0 mL.min-1.kg-1 PMID[575525]
NPT27 Others Unspecified Vdss = 2.3 L.kg-1 PMID[575526]
NPT27 Others Unspecified Vdss = 2.4 L.kg-1 PMID[575525]
NPT27 Others Unspecified Vdss = 4.4 L.kg-1 PMID[575525]
NPT27 Others Unspecified CL = 4.9 mL.min-1.kg-1 PMID[575526]
NPT27 Others Unspecified Vdss = 5.9 L.kg-1 PMID[575525]
NPT27 Others Unspecified MRT = 6.4 hr PMID[575526]
NPT27 Others Unspecified T1/2 = 7.9 hr PMID[575526]
NPT27 Others Unspecified CL = 17.0 mL.min-1.kg-1 PMID[575525]
NPT27 Others Unspecified Vdss = 24.0 mL/min/kg PMID[575525]
NPT98 Individual Protein HERG Homo sapiens IC50 = 74131.02 nM PMID[575527]
NPT902 Individual Protein UDP-glucuronosyltransferase 1A4 Homo sapiens Activity = 36.0 pm/min/mg PMID[575530]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_bilirubinemia = 0.0 n.a. PMID[575531]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_cholecystitis = 0.0 n.a. PMID[575531]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_cholelithiasis = 0.0 n.a. PMID[575531]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_cirrhosis = 0.0 n.a. PMID[575531]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_elevated liver function tests = 0.0 n.a. PMID[575531]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_hepatic failure = 0.0 n.a. PMID[575531]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_hepatic necrosis = 0.0 n.a. PMID[575531]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_hepatitis = 0.0 n.a. PMID[575531]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_hepatomegaly = 0.0 n.a. PMID[575531]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_jaundice = 0.0 n.a. PMID[575531]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_liver disease = 0.0 n.a. PMID[575531]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_liver fatty = 0.0 n.a. PMID[575531]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_liver function tests abnormal = 0.0 n.a. PMID[575531]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_Combined Scores = 0.0 n.a. PMID[575531]
NPT20913 TISSUE Whole blood Homo sapiens Retention_time = 4.68 min PMID[575533]
NPT35 Others n.a. pKa n.a. 8.7 n.a. PMID[575534]
NPT32 Organism Mus musculus Mus musculus ED50 = 4.7 mg.kg-1 PMID[575535]
NPT3590 Protein Family Opioid receptor Rattus norvegicus EC50 = 700.0 nM PMID[575535]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1.2 mA PMID[575536]
NPT32 Organism Mus musculus Mus musculus Activity = 50.0 % PMID[575536]
NPT32 Organism Mus musculus Mus musculus Activity = 70.0 % PMID[575536]
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 150.0 % PMID[575536]
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 10.0 mg.kg-1 PMID[575536]
NPT32 Organism Mus musculus Mus musculus Activity = 296.0 % PMID[575537]
NPT32 Organism Mus musculus Mus musculus Activity = 231.0 % PMID[575537]
NPT32 Organism Mus musculus Mus musculus Activity = 194.0 % PMID[575537]
NPT32 Organism Mus musculus Mus musculus Activity = 160.0 % PMID[575537]
NPT29 Organism Rattus norvegicus Rattus norvegicus AD50 = 19.0 mg kg-1 PMID[575538]
NPT29 Organism Rattus norvegicus Rattus norvegicus AD50 = 25.0 mg kg-1 PMID[575538]
NPT3590 Protein Family Opioid receptor Rattus norvegicus ED50 = 700.0 nM PMID[575539]
NPT32 Organism Mus musculus Mus musculus ED50 = 4.5 mg.kg-1 PMID[575540]
NPT35 Others n.a. LogD7.4 n.a. 1.4 n.a. PMID[575541]
NPT605 Organism Homo sapiens Homo sapiens DILI_severity_class = 0.0 n.a. PMID[575542]
NPT35 Others n.a. Peff = 40.2 ucm/s PMID[575543]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[575544]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[575544]

☑ 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 NPC158854 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
0.822 Intermediate Similarity NPC291027
0.822 Intermediate Similarity NPC169485
0.822 Intermediate Similarity NPC84281
0.822 Intermediate Similarity NPC213126
0.822 Intermediate Similarity NPC317474
0.7822 Intermediate Similarity NPC294134
0.7778 Intermediate Similarity NPC322598
0.7769 Intermediate Similarity NPC26285
0.776 Intermediate Similarity NPC69496
0.7724 Intermediate Similarity NPC474847
0.7717 Intermediate Similarity NPC313663
0.7692 Intermediate Similarity NPC9822
0.7679 Intermediate Similarity NPC476198
0.7661 Intermediate Similarity NPC65310
0.7624 Intermediate Similarity NPC288903
0.7578 Intermediate Similarity NPC233910
0.7578 Intermediate Similarity NPC245836
0.7525 Intermediate Similarity NPC323103
0.7451 Intermediate Similarity NPC270507
0.7353 Intermediate Similarity NPC103387
0.7333 Intermediate Similarity NPC322387
0.7327 Intermediate Similarity NPC121800
0.729 Intermediate Similarity NPC70940
0.729 Intermediate Similarity NPC86670
0.729 Intermediate Similarity NPC274455
0.7228 Intermediate Similarity NPC170484
0.7222 Intermediate Similarity NPC285394
0.7218 Intermediate Similarity NPC281104
0.7217 Intermediate Similarity NPC167336
0.7207 Intermediate Similarity NPC226041
0.7115 Intermediate Similarity NPC285773
0.7103 Intermediate Similarity NPC329064
0.708 Intermediate Similarity NPC221825
0.708 Intermediate Similarity NPC12730
0.7069 Intermediate Similarity NPC67043
0.7054 Intermediate Similarity NPC270654
0.7034 Intermediate Similarity NPC469636
0.7018 Intermediate Similarity NPC473325
0.7009 Intermediate Similarity NPC142326
0.7009 Intermediate Similarity NPC94751
0.6991 Remote Similarity NPC35448
0.6991 Remote Similarity NPC78701
0.6981 Remote Similarity NPC475710
0.6977 Remote Similarity NPC136453
0.6975 Remote Similarity NPC65855
0.6975 Remote Similarity NPC292758
0.6972 Remote Similarity NPC84288
0.6952 Remote Similarity NPC44830
0.693 Remote Similarity NPC146351
0.693 Remote Similarity NPC7435
0.6923 Remote Similarity NPC89923
0.6923 Remote Similarity NPC71933
0.6923 Remote Similarity NPC473418
0.6923 Remote Similarity NPC105114
0.6923 Remote Similarity NPC239990
0.6923 Remote Similarity NPC152850
0.6917 Remote Similarity NPC210089
0.6909 Remote Similarity NPC86987
0.6905 Remote Similarity NPC190663
0.6905 Remote Similarity NPC80150
0.6903 Remote Similarity NPC122493
0.6903 Remote Similarity NPC10781
0.6903 Remote Similarity NPC249912
0.6903 Remote Similarity NPC324569
0.6903 Remote Similarity NPC276775
0.6903 Remote Similarity NPC293628
0.6903 Remote Similarity NPC92754
0.6884 Remote Similarity NPC471516
0.6881 Remote Similarity NPC220893
0.6881 Remote Similarity NPC231591
0.688 Remote Similarity NPC310467
0.6875 Remote Similarity NPC256452
0.6875 Remote Similarity NPC172925
0.687 Remote Similarity NPC42211
0.6852 Remote Similarity NPC89377
0.6842 Remote Similarity NPC271475
0.6842 Remote Similarity NPC225060
0.6838 Remote Similarity NPC316906
0.6827 Remote Similarity NPC127343
0.6807 Remote Similarity NPC56493
0.6803 Remote Similarity NPC128368
0.68 Remote Similarity NPC169328
0.6797 Remote Similarity NPC160493
0.6794 Remote Similarity NPC305717
0.6786 Remote Similarity NPC71140
0.6786 Remote Similarity NPC474974
0.6783 Remote Similarity NPC476042
0.6783 Remote Similarity NPC118343
0.6777 Remote Similarity NPC167504
0.6777 Remote Similarity NPC474157
0.6777 Remote Similarity NPC313981
0.6772 Remote Similarity NPC478016
0.6772 Remote Similarity NPC478015
0.6772 Remote Similarity NPC478014
0.6769 Remote Similarity NPC4974
0.6767 Remote Similarity NPC157311
0.6765 Remote Similarity NPC478140
0.6763 Remote Similarity NPC475128
0.6757 Remote Similarity NPC317645
0.6752 Remote Similarity NPC301943
0.6752 Remote Similarity NPC164859
0.6752 Remote Similarity NPC474365
0.6752 Remote Similarity NPC160382
0.675 Remote Similarity NPC83628
0.675 Remote Similarity NPC10251
0.675 Remote Similarity NPC265407
0.675 Remote Similarity NPC17417
0.6742 Remote Similarity NPC103605
0.6742 Remote Similarity NPC81092
0.6726 Remote Similarity NPC130398
0.6724 Remote Similarity NPC264728
0.6724 Remote Similarity NPC316797
0.6724 Remote Similarity NPC136810
0.6724 Remote Similarity NPC133809
0.6724 Remote Similarity NPC128248
0.6724 Remote Similarity NPC225079
0.6724 Remote Similarity NPC70624
0.6723 Remote Similarity NPC474111
0.6723 Remote Similarity NPC329705
0.6723 Remote Similarity NPC119271
0.6721 Remote Similarity NPC82899
0.6721 Remote Similarity NPC79496
0.6721 Remote Similarity NPC270699
0.6716 Remote Similarity NPC44805
0.6716 Remote Similarity NPC8761
0.6712 Remote Similarity NPC161827
0.6698 Remote Similarity NPC230068
0.6697 Remote Similarity NPC17497
0.6697 Remote Similarity NPC305602
0.6694 Remote Similarity NPC24777
0.6694 Remote Similarity NPC33742
0.6694 Remote Similarity NPC251854
0.6694 Remote Similarity NPC174099
0.6694 Remote Similarity NPC472164
0.6694 Remote Similarity NPC214067
0.6694 Remote Similarity NPC196246
0.6694 Remote Similarity NPC93084
0.6693 Remote Similarity NPC204784
0.6691 Remote Similarity NPC161069
0.6667 Remote Similarity NPC95965
0.6667 Remote Similarity NPC240108
0.6667 Remote Similarity NPC29285
0.6667 Remote Similarity NPC213156
0.6667 Remote Similarity NPC249811
0.6667 Remote Similarity NPC45794
0.6667 Remote Similarity NPC261947
0.6667 Remote Similarity NPC258627
0.6667 Remote Similarity NPC469547
0.6667 Remote Similarity NPC58616
0.6641 Remote Similarity NPC473243
0.664 Remote Similarity NPC188010
0.664 Remote Similarity NPC197470
0.6639 Remote Similarity NPC471186
0.6639 Remote Similarity NPC269457
0.6639 Remote Similarity NPC1082
0.6639 Remote Similarity NPC209632
0.6639 Remote Similarity NPC319579
0.6639 Remote Similarity NPC305912
0.6639 Remote Similarity NPC137315
0.6638 Remote Similarity NPC325497
0.6637 Remote Similarity NPC23453
0.6636 Remote Similarity NPC304760
0.6622 Remote Similarity NPC153694
0.6622 Remote Similarity NPC211525
0.662 Remote Similarity NPC260194
0.6617 Remote Similarity NPC469666
0.6617 Remote Similarity NPC165726
0.6617 Remote Similarity NPC213969
0.6613 Remote Similarity NPC276949
0.6613 Remote Similarity NPC35850
0.6613 Remote Similarity NPC307651
0.661 Remote Similarity NPC60679
0.661 Remote Similarity NPC329556
0.661 Remote Similarity NPC471317
0.661 Remote Similarity NPC89886
0.6609 Remote Similarity NPC477767
0.6593 Remote Similarity NPC246913
0.6591 Remote Similarity NPC124776
0.6589 Remote Similarity NPC50872
0.6585 Remote Similarity NPC321852
0.6585 Remote Similarity NPC280789
0.6585 Remote Similarity NPC269340
0.6583 Remote Similarity NPC45033
0.6583 Remote Similarity NPC274089
0.6583 Remote Similarity NPC191215
0.6583 Remote Similarity NPC327481
0.6581 Remote Similarity NPC228400
0.6581 Remote Similarity NPC214200
0.6579 Remote Similarity NPC58674
0.6577 Remote Similarity NPC63210
0.6577 Remote Similarity NPC173443
0.6577 Remote Similarity NPC263709
0.6577 Remote Similarity NPC310403
0.6577 Remote Similarity NPC148468
0.6577 Remote Similarity NPC97380
0.6577 Remote Similarity NPC243673
0.6573 Remote Similarity NPC473541
0.6569 Remote Similarity NPC476102
0.6569 Remote Similarity NPC293377
0.6569 Remote Similarity NPC76785

  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 NPC158854 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
1.0 High Similarity NPD1756 Approved
1.0 High Similarity NPD1752 Approved
0.8879 High Similarity NPD3646 Clinical (unspecified phase)
0.886 High Similarity NPD7437 Approved
0.886 High Similarity NPD7436 Approved
0.8829 High Similarity NPD4576 Approved
0.8829 High Similarity NPD4574 Approved
0.8807 High Similarity NPD2607 Approved
0.8532 High Similarity NPD4234 Approved
0.8532 High Similarity NPD4233 Approved
0.8426 Intermediate Similarity NPD5705 Approved
0.8426 Intermediate Similarity NPD5706 Approved
0.8426 Intermediate Similarity NPD5704 Approved
0.8393 Intermediate Similarity NPD1373 Approved
0.8393 Intermediate Similarity NPD1374 Approved
0.8393 Intermediate Similarity NPD1371 Approved
0.8393 Intermediate Similarity NPD1370 Approved
0.8319 Intermediate Similarity NPD4766 Approved
0.8276 Intermediate Similarity NPD6993 Approved
0.8276 Intermediate Similarity NPD6994 Approved
0.822 Intermediate Similarity NPD2610 Approved
0.822 Intermediate Similarity NPD3131 Approved
0.822 Intermediate Similarity NPD4215 Approved
0.822 Intermediate Similarity NPD2608 Approved
0.822 Intermediate Similarity NPD4217 Approved
0.822 Intermediate Similarity NPD2611 Approved
0.822 Intermediate Similarity NPD4216 Approved
0.822 Intermediate Similarity NPD2612 Approved
0.822 Intermediate Similarity NPD2609 Approved
0.822 Intermediate Similarity NPD3132 Approved
0.822 Intermediate Similarity NPD4218 Approved
0.808 Intermediate Similarity NPD5182 Approved
0.808 Intermediate Similarity NPD5184 Approved
0.808 Intermediate Similarity NPD5185 Approved
0.8017 Intermediate Similarity NPD5667 Approved
0.7965 Intermediate Similarity NPD2201 Approved
0.7951 Intermediate Similarity NPD6563 Approved
0.7951 Intermediate Similarity NPD6565 Approved
0.7951 Intermediate Similarity NPD6564 Approved
0.7903 Intermediate Similarity NPD4620 Approved
0.7903 Intermediate Similarity NPD4617 Approved
0.7903 Intermediate Similarity NPD5203 Approved
0.7903 Intermediate Similarity NPD5201 Approved
0.789 Intermediate Similarity NPD6024 Approved
0.789 Intermediate Similarity NPD4803 Discontinued
0.789 Intermediate Similarity NPD6027 Approved
0.783 Intermediate Similarity NPD4094 Approved
0.7797 Intermediate Similarity NPD2116 Approved
0.7797 Intermediate Similarity NPD2115 Approved
0.7797 Intermediate Similarity NPD2117 Pre-registration
0.776 Intermediate Similarity NPD5202 Clinical (unspecified phase)
0.776 Intermediate Similarity NPD2613 Approved
0.7759 Intermediate Similarity NPD2650 Approved
0.7759 Intermediate Similarity NPD2652 Approved
0.7757 Intermediate Similarity NPD1989 Approved
0.7731 Intermediate Similarity NPD2994 Approved
0.7717 Intermediate Similarity NPD7714 Approved
0.7717 Intermediate Similarity NPD7715 Approved
0.7692 Intermediate Similarity NPD3648 Clinical (unspecified phase)
0.7685 Intermediate Similarity NPD4655 Approved
0.7685 Intermediate Similarity NPD4657 Approved
0.7667 Intermediate Similarity NPD3031 Approved
0.7667 Intermediate Similarity NPD3032 Approved
0.7667 Intermediate Similarity NPD3030 Approved
0.7661 Intermediate Similarity NPD2625 Approved
0.7661 Intermediate Similarity NPD2627 Approved
0.7661 Intermediate Similarity NPD2159 Approved
0.7661 Intermediate Similarity NPD2628 Approved
0.7661 Intermediate Similarity NPD2160 Approved
0.7661 Intermediate Similarity NPD2626 Approved
0.7656 Intermediate Similarity NPD5121 Approved
0.7656 Intermediate Similarity NPD5120 Approved
0.7656 Intermediate Similarity NPD5119 Approved
0.7647 Intermediate Similarity NPD5990 Approved
0.7647 Intermediate Similarity NPD5991 Approved
0.7607 Intermediate Similarity NPD3598 Phase 3
0.7603 Intermediate Similarity NPD5306 Approved
0.7603 Intermediate Similarity NPD5305 Approved
0.7583 Intermediate Similarity NPD6345 Approved
0.7583 Intermediate Similarity NPD6343 Approved
0.7578 Intermediate Similarity NPD3087 Approved
0.7578 Intermediate Similarity NPD3088 Approved
0.7578 Intermediate Similarity NPD2566 Approved
0.7578 Intermediate Similarity NPD7713 Phase 3
0.7578 Intermediate Similarity NPD2570 Approved
0.7578 Intermediate Similarity NPD4746 Phase 3
0.7578 Intermediate Similarity NPD2574 Discontinued
0.7578 Intermediate Similarity NPD2573 Approved
0.7578 Intermediate Similarity NPD3615 Approved
0.7578 Intermediate Similarity NPD4745 Approved
0.7578 Intermediate Similarity NPD3089 Approved
0.7578 Intermediate Similarity NPD2571 Approved
0.7578 Intermediate Similarity NPD3616 Approved
0.7578 Intermediate Similarity NPD3090 Approved
0.7578 Intermediate Similarity NPD2572 Clinical (unspecified phase)
0.7578 Intermediate Similarity NPD3614 Approved
0.7576 Intermediate Similarity NPD7702 Clinical (unspecified phase)
0.7565 Intermediate Similarity NPD5235 Approved
0.7565 Intermediate Similarity NPD5237 Approved
0.7565 Intermediate Similarity NPD5236 Approved
0.7565 Intermediate Similarity NPD5240 Approved
0.7565 Intermediate Similarity NPD5239 Approved
0.7541 Intermediate Similarity NPD2946 Phase 2
0.7541 Intermediate Similarity NPD4106 Approved
0.7541 Intermediate Similarity NPD4136 Approved
0.7541 Intermediate Similarity NPD4135 Approved
0.75 Intermediate Similarity NPD1087 Approved
0.75 Intermediate Similarity NPD1755 Approved
0.748 Intermediate Similarity NPD4807 Approved
0.748 Intermediate Similarity NPD4806 Approved
0.7477 Intermediate Similarity NPD1088 Approved
0.7462 Intermediate Similarity NPD4685 Phase 3
0.7462 Intermediate Similarity NPD4686 Approved
0.7462 Intermediate Similarity NPD4684 Phase 3
0.7455 Intermediate Similarity NPD253 Approved
0.7455 Intermediate Similarity NPD4117 Approved
0.7453 Intermediate Similarity NPD3672 Approved
0.7453 Intermediate Similarity NPD3673 Approved
0.7411 Intermediate Similarity NPD4719 Phase 2
0.7402 Intermediate Similarity NPD5204 Approved
0.7387 Intermediate Similarity NPD742 Approved
0.7385 Intermediate Similarity NPD6311 Approved
0.7385 Intermediate Similarity NPD6310 Approved
0.7385 Intermediate Similarity NPD6309 Approved
0.7377 Intermediate Similarity NPD4105 Approved
0.7377 Intermediate Similarity NPD4102 Approved
0.7377 Intermediate Similarity NPD5981 Approved
0.7364 Intermediate Similarity NPD4621 Approved
0.7364 Intermediate Similarity NPD4619 Approved
0.7355 Intermediate Similarity NPD6065 Approved
0.7304 Intermediate Similarity NPD3524 Approved
0.7304 Intermediate Similarity NPD3526 Approved
0.7297 Intermediate Similarity NPD4813 Approved
0.7297 Intermediate Similarity NPD4263 Approved
0.729 Intermediate Similarity NPD1086 Approved
0.729 Intermediate Similarity NPD1089 Approved
0.729 Intermediate Similarity NPD1090 Approved
0.7288 Intermediate Similarity NPD2124 Approved
0.7266 Intermediate Similarity NPD3664 Approved
0.7266 Intermediate Similarity NPD3662 Phase 3
0.7266 Intermediate Similarity NPD3663 Approved
0.7266 Intermediate Similarity NPD3661 Approved
0.7257 Intermediate Similarity NPD2171 Approved
0.7257 Intermediate Similarity NPD4119 Approved
0.7257 Intermediate Similarity NPD2193 Phase 2
0.7257 Intermediate Similarity NPD5716 Approved
0.7257 Intermediate Similarity NPD2648 Phase 3
0.7228 Intermediate Similarity NPD9490 Approved
0.7222 Intermediate Similarity NPD5158 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD5157 Phase 1
0.7222 Intermediate Similarity NPD5159 Phase 2
0.7218 Intermediate Similarity NPD2567 Approved
0.7218 Intermediate Similarity NPD2569 Approved
0.7217 Intermediate Similarity NPD1766 Approved
0.7217 Intermediate Similarity NPD1765 Approved
0.7217 Intermediate Similarity NPD1763 Approved
0.7217 Intermediate Similarity NPD1767 Approved
0.7217 Intermediate Similarity NPD1761 Approved
0.7203 Intermediate Similarity NPD5927 Discontinued
0.72 Intermediate Similarity NPD518 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD800 Approved
0.7193 Intermediate Similarity NPD3357 Discontinued
0.7165 Intermediate Similarity NPD2199 Approved
0.7165 Intermediate Similarity NPD2198 Approved
0.7155 Intermediate Similarity NPD810 Approved
0.7155 Intermediate Similarity NPD812 Approved
0.7155 Intermediate Similarity NPD811 Approved
0.7154 Intermediate Similarity NPD6039 Approved
0.7143 Intermediate Similarity NPD466 Approved
0.7115 Intermediate Similarity NPD9491 Approved
0.7107 Intermediate Similarity NPD3867 Phase 2
0.7094 Intermediate Similarity NPD5979 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD1563 Approved
0.7069 Intermediate Similarity NPD5717 Approved
0.7064 Intermediate Similarity NPD1239 Approved
0.7063 Intermediate Similarity NPD3603 Phase 3
0.7059 Intermediate Similarity NPD3643 Approved
0.7059 Intermediate Similarity NPD7611 Approved
0.7059 Intermediate Similarity NPD3644 Approved
0.7059 Intermediate Similarity NPD3642 Approved
0.7043 Intermediate Similarity NPD4656 Approved
0.7043 Intermediate Similarity NPD4658 Approved
0.7029 Intermediate Similarity NPD2575 Approved
0.7027 Intermediate Similarity NPD1693 Approved
0.7018 Intermediate Similarity NPD2657 Approved
0.7016 Intermediate Similarity NPD2617 Discontinued
0.7016 Intermediate Similarity NPD998 Approved
0.7 Intermediate Similarity NPD4573 Approved
0.7 Intermediate Similarity NPD4571 Approved
0.7 Intermediate Similarity NPD4572 Approved
0.6992 Remote Similarity NPD5162 Approved
0.6992 Remote Similarity NPD3373 Approved
0.6983 Remote Similarity NPD2577 Clinical (unspecified phase)
0.6961 Remote Similarity NPD227 Approved
0.6961 Remote Similarity NPD225 Approved
0.6949 Remote Similarity NPD4095 Clinical (unspecified phase)
0.694 Remote Similarity NPD4618 Approved
0.694 Remote Similarity NPD4622 Approved
0.6934 Remote Similarity NPD4152 Approved
0.693 Remote Similarity NPD2066 Phase 3

  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