Structure

Physi-Chem Properties

Molecular Weight:  260.03
Volume:  202.715
LogP:  -2.783
LogD:  -2.23
LogS:  -0.026
# Rotatable Bonds:  3
TPSA:  153.75
# H-Bond Aceptor:  9
# H-Bond Donor:  5
# Rings:  1
# Heavy Atoms:  10

MedChem Properties

QED Drug-Likeness Score:  0.335
Synthetic Accessibility Score:  5.151
Fsp3:  1.0
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -6.022
MDCK Permeability:  0.0002466386940795928
Pgp-inhibitor:  0.001
Pgp-substrate:  0.056
Human Intestinal Absorption (HIA):  0.826
20% Bioavailability (F20%):  0.145
30% Bioavailability (F30%):  0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.308
Plasma Protein Binding (PPB):  11.475143432617188%
Volume Distribution (VD):  0.331
Pgp-substrate:  72.79637145996094%

ADMET: Metabolism

CYP1A2-inhibitor:  0.007
CYP1A2-substrate:  0.037
CYP2C19-inhibitor:  0.038
CYP2C19-substrate:  0.046
CYP2C9-inhibitor:  0.002
CYP2C9-substrate:  0.159
CYP2D6-inhibitor:  0.035
CYP2D6-substrate:  0.116
CYP3A4-inhibitor:  0.005
CYP3A4-substrate:  0.005

ADMET: Excretion

Clearance (CL):  1.44
Half-life (T1/2):  0.886

ADMET: Toxicity

hERG Blockers:  0.033
Human Hepatotoxicity (H-HT):  0.043
Drug-inuced Liver Injury (DILI):  0.011
AMES Toxicity:  0.228
Rat Oral Acute Toxicity:  0.006
Maximum Recommended Daily Dose:  0.304
Skin Sensitization:  0.37
Carcinogencity:  0.065
Eye Corrosion:  0.027
Eye Irritation:  0.713
Respiratory Toxicity:  0.192

Download Data

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

  Natural Product: NPC317626

Natural Product ID:  NPC317626
Common Name*:   Glucose-6-Phosphate
IUPAC Name:   [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
Synonyms:   Glucose-6-Phosphate
Standard InCHIKey:  NBSCHQHZLSJFNQ-VFUOTHLCSA-N
Standard InCHI:  InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
SMILES:  C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL257975
PubChem CID:   439427
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates
          • [CHEMONTID:0001540] Monosaccharides
            • [CHEMONTID:0001498] Hexoses
              • [CHEMONTID:0002260] Hexose phosphates

*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
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1172/JCI16309]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1371/journal.pone.0115359]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[10557354]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11034610]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11419736]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11530998]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1175644]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12391014]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12812989]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12840027]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12878451]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15084647]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1521032]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15230696]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15314235]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16112079]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16770722]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1687010]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17116739]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17190852]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17875433]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18311922]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18544912]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18799520]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19425150]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19961175]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20506249]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20601097]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. bile n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. urine n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. faeces n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20876113]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[21798258]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[2268561]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[22711758]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23315938]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23717534]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23752203]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23810710]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23811455]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23868375]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23919613]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24101735]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24399466]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24494566]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24558969]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24816727]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25114169]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25181601]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25293588]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25644343]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[26236990]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[27471436]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[3179836]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[347637]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[4696527]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[5432584]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6121420]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6780563]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8600370]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8987136]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9192820]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9800648]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. Database[UNPD]

☑ 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
NPT6013 Individual Protein Insulin-like growth factor II receptor Homo sapiens IC50 > 10000.0 nM PMID[569793]
NPT1029 Individual Protein Solute carrier organic anion transporter family member 2A1 Homo sapiens Ki = 31000000.0 nM PMID[569794]

☑ 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 NPC317626 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
1.0 High Similarity NPC314821
1.0 High Similarity NPC317501
0.8824 High Similarity NPC329095
0.8654 High Similarity NPC103672
0.8654 High Similarity NPC320043
0.8627 High Similarity NPC322158
0.8627 High Similarity NPC329128
0.8571 High Similarity NPC69445
0.8571 High Similarity NPC289758
0.8571 High Similarity NPC21209
0.8571 High Similarity NPC92246
0.8571 High Similarity NPC199857
0.8571 High Similarity NPC165846
0.8571 High Similarity NPC285364
0.8571 High Similarity NPC255377
0.8571 High Similarity NPC176017
0.8571 High Similarity NPC73906
0.84 Intermediate Similarity NPC321087
0.84 Intermediate Similarity NPC277475
0.8235 Intermediate Similarity NPC14144
0.8163 Intermediate Similarity NPC320240
0.8163 Intermediate Similarity NPC70756
0.8113 Intermediate Similarity NPC326533
0.8077 Intermediate Similarity NPC282143
0.8077 Intermediate Similarity NPC157193
0.8077 Intermediate Similarity NPC299781
0.8077 Intermediate Similarity NPC42503
0.7959 Intermediate Similarity NPC213159
0.7959 Intermediate Similarity NPC86191
0.7959 Intermediate Similarity NPC298699
0.7959 Intermediate Similarity NPC291502
0.7959 Intermediate Similarity NPC317182
0.7959 Intermediate Similarity NPC134252
0.7925 Intermediate Similarity NPC323574
0.7818 Intermediate Similarity NPC67660
0.7818 Intermediate Similarity NPC242073
0.7818 Intermediate Similarity NPC323361
0.7818 Intermediate Similarity NPC89145
0.7818 Intermediate Similarity NPC58629
0.7818 Intermediate Similarity NPC107914
0.7818 Intermediate Similarity NPC269166
0.7818 Intermediate Similarity NPC157514
0.7818 Intermediate Similarity NPC130683
0.7818 Intermediate Similarity NPC165198
0.7818 Intermediate Similarity NPC246558
0.7818 Intermediate Similarity NPC145112
0.7778 Intermediate Similarity NPC23134
0.7778 Intermediate Similarity NPC124963
0.7778 Intermediate Similarity NPC233726
0.7679 Intermediate Similarity NPC303727
0.7551 Intermediate Similarity NPC266553
0.7451 Intermediate Similarity NPC29721
0.7407 Intermediate Similarity NPC61270
0.7407 Intermediate Similarity NPC325822
0.7288 Intermediate Similarity NPC219040
0.7288 Intermediate Similarity NPC472025
0.7255 Intermediate Similarity NPC320189
0.7167 Intermediate Similarity NPC317023
0.7167 Intermediate Similarity NPC290179
0.7167 Intermediate Similarity NPC34877
0.7119 Intermediate Similarity NPC148424
0.7049 Intermediate Similarity NPC174485
0.7037 Intermediate Similarity NPC252918
0.7037 Intermediate Similarity NPC230789
0.7037 Intermediate Similarity NPC314613
0.7018 Intermediate Similarity NPC278465
0.7018 Intermediate Similarity NPC321102
0.7018 Intermediate Similarity NPC325153
0.7018 Intermediate Similarity NPC322803
0.6935 Remote Similarity NPC477750
0.6935 Remote Similarity NPC477757
0.6935 Remote Similarity NPC472026
0.6935 Remote Similarity NPC477762
0.6935 Remote Similarity NPC477763
0.6935 Remote Similarity NPC477753
0.6935 Remote Similarity NPC477755
0.6885 Remote Similarity NPC322855
0.6885 Remote Similarity NPC320032
0.6786 Remote Similarity NPC82512
0.6774 Remote Similarity NPC143326
0.6719 Remote Similarity NPC268243
0.6667 Remote Similarity NPC155457
0.6615 Remote Similarity NPC6848
0.6531 Remote Similarity NPC192065
0.6531 Remote Similarity NPC66052
0.6531 Remote Similarity NPC325034
0.6531 Remote Similarity NPC86412
0.6531 Remote Similarity NPC293908
0.6515 Remote Similarity NPC190418
0.6515 Remote Similarity NPC76881
0.6515 Remote Similarity NPC12040
0.6515 Remote Similarity NPC471761
0.6515 Remote Similarity NPC471760
0.6515 Remote Similarity NPC147292
0.6462 Remote Similarity NPC277570
0.6462 Remote Similarity NPC325773
0.6462 Remote Similarity NPC258690
0.6462 Remote Similarity NPC317651
0.6429 Remote Similarity NPC88638
0.6418 Remote Similarity NPC477752
0.6418 Remote Similarity NPC477756
0.6418 Remote Similarity NPC477764
0.6418 Remote Similarity NPC477751
0.6364 Remote Similarity NPC31496
0.6364 Remote Similarity NPC207656
0.6364 Remote Similarity NPC294813
0.6364 Remote Similarity NPC107091
0.6364 Remote Similarity NPC13143
0.6324 Remote Similarity NPC477760
0.6324 Remote Similarity NPC477759
0.6324 Remote Similarity NPC206601
0.6324 Remote Similarity NPC477761
0.6324 Remote Similarity NPC32148
0.6324 Remote Similarity NPC477758
0.6324 Remote Similarity NPC477754
0.6316 Remote Similarity NPC318700
0.6316 Remote Similarity NPC188428
0.629 Remote Similarity NPC3547
0.6286 Remote Similarity NPC321873
0.625 Remote Similarity NPC323945
0.6232 Remote Similarity NPC97736
0.6232 Remote Similarity NPC67099
0.6232 Remote Similarity NPC250619
0.6232 Remote Similarity NPC50228
0.6226 Remote Similarity NPC102981
0.6226 Remote Similarity NPC99573
0.6226 Remote Similarity NPC88278
0.6226 Remote Similarity NPC111882
0.6226 Remote Similarity NPC227707
0.6176 Remote Similarity NPC129100
0.6176 Remote Similarity NPC322801
0.6176 Remote Similarity NPC291650
0.6154 Remote Similarity NPC320296
0.6143 Remote Similarity NPC211428
0.6143 Remote Similarity NPC241265
0.6143 Remote Similarity NPC285003
0.6056 Remote Similarity NPC52268
0.6056 Remote Similarity NPC474078
0.6056 Remote Similarity NPC53760
0.6056 Remote Similarity NPC471879
0.6034 Remote Similarity NPC112363
0.5972 Remote Similarity NPC185419
0.5972 Remote Similarity NPC184550
0.5938 Remote Similarity NPC220922
0.5918 Remote Similarity NPC321170
0.5918 Remote Similarity NPC149070
0.5918 Remote Similarity NPC187058
0.5918 Remote Similarity NPC127074
0.5918 Remote Similarity NPC266566
0.5918 Remote Similarity NPC182541
0.5918 Remote Similarity NPC197207
0.5918 Remote Similarity NPC31433
0.5915 Remote Similarity NPC223174
0.5915 Remote Similarity NPC327753
0.5915 Remote Similarity NPC327486
0.589 Remote Similarity NPC291228
0.589 Remote Similarity NPC9763
0.589 Remote Similarity NPC225748
0.589 Remote Similarity NPC132938
0.589 Remote Similarity NPC206823
0.589 Remote Similarity NPC39266
0.589 Remote Similarity NPC169085
0.589 Remote Similarity NPC308096
0.589 Remote Similarity NPC163812
0.5811 Remote Similarity NPC166250
0.5714 Remote Similarity NPC317263
0.5686 Remote Similarity NPC227267
0.5676 Remote Similarity NPC55652
0.5676 Remote Similarity NPC248427
0.5667 Remote Similarity NPC328954
0.5658 Remote Similarity NPC279575
0.5658 Remote Similarity NPC477350
0.5634 Remote Similarity NPC179823
0.5625 Remote Similarity NPC326557
0.56 Remote Similarity NPC308489
0.56 Remote Similarity NPC472174
0.56 Remote Similarity NPC472173

  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 NPC317626 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 NPD9035 Clinical (unspecified phase)
1.0 High Similarity NPD9036 Phase 3
0.8654 High Similarity NPD9049 Discontinued
0.8654 High Similarity NPD9050 Approved
0.8571 High Similarity NPD8997 Approved
0.8571 High Similarity NPD8998 Phase 2
0.8571 High Similarity NPD8999 Phase 3
0.8571 High Similarity NPD8993 Phase 1
0.8571 High Similarity NPD9000 Phase 3
0.8235 Intermediate Similarity NPD8966 Approved
0.8235 Intermediate Similarity NPD8965 Approved
0.8113 Intermediate Similarity NPD904 Phase 3
0.8113 Intermediate Similarity NPD905 Approved
0.7959 Intermediate Similarity NPD8788 Approved
0.7818 Intermediate Similarity NPD895 Approved
0.7818 Intermediate Similarity NPD891 Phase 3
0.7818 Intermediate Similarity NPD893 Approved
0.7818 Intermediate Similarity NPD888 Phase 3
0.7818 Intermediate Similarity NPD894 Approved
0.7818 Intermediate Similarity NPD887 Approved
0.7818 Intermediate Similarity NPD892 Phase 3
0.7818 Intermediate Similarity NPD890 Clinical (unspecified phase)
0.7818 Intermediate Similarity NPD889 Approved
0.7636 Intermediate Similarity NPD2269 Approved
0.7451 Intermediate Similarity NPD9006 Approved
0.7407 Intermediate Similarity NPD9061 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD389 Phase 3
0.6935 Remote Similarity NPD6123 Approved
0.6852 Remote Similarity NPD8994 Approved
0.6719 Remote Similarity NPD847 Phase 1
0.6604 Remote Similarity NPD8957 Approved
0.6557 Remote Similarity NPD2267 Suspended
0.6531 Remote Similarity NPD9052 Approved
0.6531 Remote Similarity NPD9053 Approved
0.6531 Remote Similarity NPD9051 Approved
0.6462 Remote Similarity NPD8961 Approved
0.6452 Remote Similarity NPD369 Approved
0.6364 Remote Similarity NPD9218 Clinical (unspecified phase)
0.6364 Remote Similarity NPD9219 Approved
0.6324 Remote Similarity NPD898 Approved
0.6324 Remote Similarity NPD896 Approved
0.6324 Remote Similarity NPD897 Approved
0.6316 Remote Similarity NPD9065 Phase 3
0.6296 Remote Similarity NPD8958 Phase 2
0.623 Remote Similarity NPD7346 Approved
0.6226 Remote Similarity NPD8996 Phase 3
0.6226 Remote Similarity NPD8995 Clinical (unspecified phase)
0.6176 Remote Similarity NPD9033 Approved
0.6176 Remote Similarity NPD9032 Approved
0.6176 Remote Similarity NPD9030 Approved
0.6176 Remote Similarity NPD9031 Approved
0.6034 Remote Similarity NPD9139 Approved
0.6 Remote Similarity NPD8991 Phase 1
0.5938 Remote Similarity NPD8959 Approved
0.5918 Remote Similarity NPD8237 Approved
0.5918 Remote Similarity NPD8814 Phase 3
0.5915 Remote Similarity NPD9445 Approved
0.589 Remote Similarity NPD67 Phase 2
0.589 Remote Similarity NPD3181 Approved
0.589 Remote Similarity NPD9034 Approved
0.5882 Remote Similarity NPD1457 Discontinued
0.5714 Remote Similarity NPD8236 Phase 1
0.5714 Remote Similarity NPD8234 Approved
0.5714 Remote Similarity NPD8235 Approved
0.5625 Remote Similarity NPD884 Clinical (unspecified phase)
0.5625 Remote Similarity NPD885 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