Structure

Physi-Chem Properties

Molecular Weight:  136.13
Volume:  173.607
LogP:  4.321
LogD:  3.444
LogS:  -4.177
# Rotatable Bonds:  4
TPSA:  0.0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  0

MedChem Properties

QED Drug-Likeness Score:  0.41
Synthetic Accessibility Score:  3.081
Fsp3:  0.4
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.402
MDCK Permeability:  2.2307634935714304e-05
Pgp-inhibitor:  0.02
Pgp-substrate:  0.001
Human Intestinal Absorption (HIA):  0.003
20% Bioavailability (F20%):  0.008
30% Bioavailability (F30%):  0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.852
Plasma Protein Binding (PPB):  89.8657455444336%
Volume Distribution (VD):  3.235
Pgp-substrate:  6.434814453125%

ADMET: Metabolism

CYP1A2-inhibitor:  0.785
CYP1A2-substrate:  0.243
CYP2C19-inhibitor:  0.176
CYP2C19-substrate:  0.803
CYP2C9-inhibitor:  0.073
CYP2C9-substrate:  0.719
CYP2D6-inhibitor:  0.015
CYP2D6-substrate:  0.519
CYP3A4-inhibitor:  0.032
CYP3A4-substrate:  0.261

ADMET: Excretion

Clearance (CL):  13.108
Half-life (T1/2):  0.453

ADMET: Toxicity

hERG Blockers:  0.009
Human Hepatotoxicity (H-HT):  0.61
Drug-inuced Liver Injury (DILI):  0.51
AMES Toxicity:  0.025
Rat Oral Acute Toxicity:  0.022
Maximum Recommended Daily Dose:  0.157
Skin Sensitization:  0.94
Carcinogencity:  0.802
Eye Corrosion:  0.925
Eye Irritation:  0.986
Respiratory Toxicity:  0.935

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  Natural Product: NPC138113

Natural Product ID:  NPC138113
Common Name*:   Myrcene
IUPAC Name:   7-methyl-3-methylideneocta-1,6-diene
Synonyms:   Beta-Myrcene; Myrcene
Standard InCHIKey:  UAHWPYUMFXYFJY-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
SMILES:  C=CC(=C)CCC=C(C)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL455491
PubChem CID:   31253
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001549] Monoterpenoids
          • [CHEMONTID:0001127] Acyclic monoterpenoids

*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
NPO3689 NPC138113 Other Bark 1.25 0.5 2 mg/100g Database [DUKE]
NPO319 NPC138113 Raw Essential Oil 66.75 6.5 127 mg/100g Database [DUKE]
NPO7698 NPC138113 Other Fruit 166.8 33.6 300 mg/100g Database [DUKE]
NPO13274 NPC138113 Other Fruit 12 4 20 mg/100g Database [DUKE]
NPO12807 NPC138113 Raw Fruit 55 7 103 mg/100g Database [DUKE]
NPO25443 NPC138113 Raw Fruit 40.3 4.6 76 mg/100g Database [DUKE]
NPO19787 NPC138113 Raw Fruit 13.95 6.9 21 mg/100g Database [DUKE]
NPO2345 NPC138113 Raw Fruit 9.1 1.3 16.9 mg/100g Database [DUKE]
NPO29515 NPC138113 Other Leaf 17.65 3.3 32 mg/100g Database [DUKE]
NPO42012 NPC138113 Other Leaf 11.1 0.7 21.5 mg/100g Database [DUKE]
NPO15243 NPC138113 Other Leaf 2 2 2 mg/100g Database [DUKE]
NPO23256 NPC138113 Other Leaf 124.75 1 248.5 mg/100g Database [DUKE]
NPO17752 NPC138113 Other Leaf 0.55 0.1 1 mg/100g Database [DUKE]
NPO21460 NPC138113 Raw Leaf 50.4 8.4 92.4 mg/100g Database [DUKE]
NPO5954 NPC138113 Raw Leaf 1.8 1.8 1.8 mg/100g Database [DUKE]
NPO14579 NPC138113 Other Plant 68.55 2.1 135 mg/100g Database [DUKE]
NPO14798 NPC138113 Other Plant 6.05 1.8 10.3 mg/100g Database [DUKE]
NPO17550 NPC138113 Other Plant 4.1 4.1 4.1 mg/100g Database [DUKE]
NPO29169 NPC138113 Other Plant 9.3 0.6 18 mg/100g Database [DUKE]
NPO42012 NPC138113 Other Plant 281.5 2.5 560.5 mg/100g Database [DUKE]
NPO6098 NPC138113 Other Plant 16.8 0 33.6 mg/100g Database [DUKE]
NPO19472 NPC138113 Other Plant 35.6 3.6 67.6 mg/100g Database [DUKE]
NPO12620 NPC138113 Other (raw) Plant 15 15 15 mg/100g Database [DUKE]
NPO7247 NPC138113 Raw Plant 52 24 80 mg/100g Database [DUKE]
NPO20414 NPC138113 Raw Plant 4.1 0.2 8 mg/100g Database [DUKE]
NPO23226 NPC138113 n.a. Plant 15.1 0.7 29.5 mg/100g Database [DUKE]
NPO20553 NPC138113 Raw Rhizome 47.6 0.2 95 mg/100g Database [DUKE]
NPO25369 NPC138113 Other Root 3.3 0.6 6 mg/100g Database [DUKE]
NPO14621 NPC138113 Other Seed 7.8 3.6 12 mg/100g Database [DUKE]
NPO5241 NPC138113 Other Seed 333 74 592 mg/100g Database [DUKE]
NPO12620 NPC138113 Other (raw) Seed 87 18 156 mg/100g Database [DUKE]
NPO42013 NPC138113 Other (raw) Seed 140 10 270 mg/100g Database [DUKE]
NPO26721 NPC138113 Raw Seed 24.5 19 30 mg/100g Database [DUKE]
NPO163 NPC138113 Raw Seed 13 1 25 mg/100g Database [DUKE]
NPO5954 NPC138113 Raw Seed 92.4 16.8 168 mg/100g Database [DUKE]
NPO21334 NPC138113 Other Shoot 54 8 100 mg/100g Database [DUKE]
NPO8545 NPC138113 Other Shoot 21.35 2.7 40 mg/100g Database [DUKE]
NPO10932 NPC138113 Other Shoot 0.45 0.1 0.8 mg/100g Database [DUKE]
NPO14579 NPC138113 Other Shoot 28.35 1.7 55 mg/100g Database [DUKE]
NPO17550 NPC138113 Other Shoot 25 17 33 mg/100g Database [DUKE]
NPO42012 NPC138113 Other Shoot 5.005 0.01 10 mg/100g Database [DUKE]
NPO26637 NPC138113 Raw Shoot 4.85 1.2 8.5 mg/100g Database [DUKE]
NPO15538 NPC138113 n.a. Leaves 0.01 ± 0.001 n.a. n.a. % PMID[16989303]
NPO15538 NPC138113 n.a. Leaves 0.32 ± 0.017 n.a. n.a. % PMID[16989303]

☑ 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
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 39810.7 nM PMID[463853]
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 31622.8 nM PMID[463853]
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency n.a. 5623.4 nM PMID[463853]
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens Potency n.a. 28183.8 nM PMID[463853]
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency n.a. 54941 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 54941 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 54941 nM PubChem BioAssay data set
NPT1 Others Radical scavenging activity EC50 = 248000.0 ug.mL-1 PMID[463851]
NPT1348 Organism Psoroptes cuniculi Psoroptes cuniculi Activity = 0.0 % PMID[463852]
NPT1348 Organism Psoroptes cuniculi Psoroptes cuniculi Activity = 6.7 % PMID[463852]
NPT1348 Organism Psoroptes cuniculi Psoroptes cuniculi Activity = 5.2 % PMID[463852]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Activity = 110.8 % PMID[463854]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Activity = 76.5 % PMID[463854]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Inhibition = 60.3 % PMID[463854]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Inhibition = 75.2 % PMID[463854]
NPT35 Others n.a. LogP = 4.17 n.a. PMID[463855]
NPT1419 Organism Tribolium castaneum Tribolium castaneum Repellency = 30.0 % PMID[463855]
NPT1419 Organism Tribolium castaneum Tribolium castaneum Repellency = 33.0 % PMID[463855]
NPT1419 Organism Tribolium castaneum Tribolium castaneum Repellency = 71.0 % PMID[463855]
NPT1419 Organism Tribolium castaneum Tribolium castaneum Repellency = 25.0 % PMID[463855]
NPT1419 Organism Tribolium castaneum Tribolium castaneum Repellency = 65.0 % PMID[463855]
NPT1419 Organism Tribolium castaneum Tribolium castaneum Repellency = 28.0 % PMID[463855]
NPT1419 Organism Tribolium castaneum Tribolium castaneum Repellency = 56.0 % PMID[463855]
NPT1419 Organism Tribolium castaneum Tribolium castaneum Repellency = 61.0 % PMID[463855]
NPT1419 Organism Tribolium castaneum Tribolium castaneum Repellency = 85.0 % PMID[463855]
NPT1419 Organism Tribolium castaneum Tribolium castaneum Repellency = 93.0 % PMID[463855]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 100.0 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 73.3 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 56.7 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 60.0 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 53.3 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 36.7 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 20.0 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 90.0 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 70.0 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 76.7 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 46.7 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 93.3 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 26.7 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 80.0 % PMID[463856]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 96.7 % PMID[463856]
NPT350 Organism Tetranychus urticae Tetranychus urticae LC50 = 384.2 microg/cm3 PMID[463857]
NPT350 Organism Tetranychus urticae Tetranychus urticae LC50 = 377.4 microg/cm3 PMID[463857]
NPT350 Organism Tetranychus urticae Tetranychus urticae LC50 = 369.3 microg/cm3 PMID[463857]
NPT350 Organism Tetranychus urticae Tetranychus urticae LC50 = 370.6 microg/cm3 PMID[463857]
NPT350 Organism Tetranychus urticae Tetranychus urticae LC50 = 349.8 microg/cm3 PMID[463857]
NPT776 Organism Spodoptera littoralis Spodoptera littoralis LC50 > 100.0 ug.mL-1 PMID[463858]
NPT3472 Organism Theba pisana Theba pisana LD50 > 1000.0 ug PMID[463858]
NPT3472 Organism Theba pisana Theba pisana LC50 = 3.88 ug.mL-1 PMID[463858]
NPT2 Others Unspecified IC50 = 37.3 ug.mL-1 PMID[463860]
NPT2 Others Unspecified Potency n.a. 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 19331.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 76958.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2187.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 68589.6 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency n.a. 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 24336.5 nM PubChem BioAssay data set

☑ 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 NPC138113 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
0.9643 High Similarity NPC60288
0.8929 High Similarity NPC262789
0.8929 High Similarity NPC64176
0.8929 High Similarity NPC288991
0.871 High Similarity NPC305759
0.871 High Similarity NPC99088
0.871 High Similarity NPC173592
0.8667 High Similarity NPC66577
0.8667 High Similarity NPC206088
0.8621 High Similarity NPC115959
0.8621 High Similarity NPC123965
0.8276 Intermediate Similarity NPC138325
0.8182 Intermediate Similarity NPC282119
0.8065 Intermediate Similarity NPC3649
0.8065 Intermediate Similarity NPC471327
0.8065 Intermediate Similarity NPC100879
0.8 Intermediate Similarity NPC34671
0.7812 Intermediate Similarity NPC213749
0.7714 Intermediate Similarity NPC48638
0.7714 Intermediate Similarity NPC45727
0.75 Intermediate Similarity NPC151719
0.7407 Intermediate Similarity NPC96619
0.7297 Intermediate Similarity NPC183670
0.7273 Intermediate Similarity NPC13217
0.7241 Intermediate Similarity NPC88325
0.7222 Intermediate Similarity NPC239039
0.7222 Intermediate Similarity NPC266298
0.7143 Intermediate Similarity NPC92224
0.7105 Intermediate Similarity NPC144023
0.7105 Intermediate Similarity NPC218918
0.7105 Intermediate Similarity NPC120926
0.7037 Intermediate Similarity NPC178306
0.7 Intermediate Similarity NPC31891
0.7 Intermediate Similarity NPC287191
0.7 Intermediate Similarity NPC266539
0.7 Intermediate Similarity NPC266144
0.697 Remote Similarity NPC196831
0.6944 Remote Similarity NPC190810
0.6944 Remote Similarity NPC201753
0.6944 Remote Similarity NPC34764
0.6944 Remote Similarity NPC76145
0.6944 Remote Similarity NPC185839
0.6923 Remote Similarity NPC177470
0.6857 Remote Similarity NPC182392
0.6774 Remote Similarity NPC10183
0.6757 Remote Similarity NPC139717
0.6757 Remote Similarity NPC229262
0.6757 Remote Similarity NPC297643
0.6757 Remote Similarity NPC180840
0.6667 Remote Similarity NPC38513
0.6667 Remote Similarity NPC38497
0.6667 Remote Similarity NPC225855
0.6667 Remote Similarity NPC469969
0.6585 Remote Similarity NPC138935
0.6579 Remote Similarity NPC29091
0.6579 Remote Similarity NPC182840
0.6579 Remote Similarity NPC103213
0.6579 Remote Similarity NPC255042
0.6571 Remote Similarity NPC62779
0.6562 Remote Similarity NPC179103
0.6562 Remote Similarity NPC76765
0.65 Remote Similarity NPC209279
0.65 Remote Similarity NPC88079
0.65 Remote Similarity NPC194586
0.65 Remote Similarity NPC51758
0.65 Remote Similarity NPC68889
0.65 Remote Similarity NPC180871
0.65 Remote Similarity NPC67761
0.65 Remote Similarity NPC108494
0.641 Remote Similarity NPC56917
0.641 Remote Similarity NPC12319
0.641 Remote Similarity NPC18205
0.6341 Remote Similarity NPC216921
0.6316 Remote Similarity NPC34873
0.6316 Remote Similarity NPC155880
0.6316 Remote Similarity NPC40434
0.6316 Remote Similarity NPC92863
0.6296 Remote Similarity NPC33192
0.625 Remote Similarity NPC188596
0.625 Remote Similarity NPC269823
0.6154 Remote Similarity NPC15934
0.6154 Remote Similarity NPC101811
0.6154 Remote Similarity NPC217923
0.6111 Remote Similarity NPC12889
0.6098 Remote Similarity NPC473912
0.6098 Remote Similarity NPC206906
0.6098 Remote Similarity NPC256766
0.6098 Remote Similarity NPC208936
0.6098 Remote Similarity NPC213538
0.6 Remote Similarity NPC323278
0.6 Remote Similarity NPC17810
0.5952 Remote Similarity NPC106819
0.5952 Remote Similarity NPC116934
0.5952 Remote Similarity NPC86538
0.5952 Remote Similarity NPC301972
0.5952 Remote Similarity NPC109813
0.5952 Remote Similarity NPC60556
0.5909 Remote Similarity NPC323445
0.5909 Remote Similarity NPC159420
0.5909 Remote Similarity NPC100380
0.5854 Remote Similarity NPC259702
0.5854 Remote Similarity NPC469713
0.5854 Remote Similarity NPC33489
0.5833 Remote Similarity NPC266979
0.5814 Remote Similarity NPC6963
0.5814 Remote Similarity NPC304079
0.5814 Remote Similarity NPC12907
0.5814 Remote Similarity NPC477686
0.5814 Remote Similarity NPC202189
0.5814 Remote Similarity NPC473533
0.5814 Remote Similarity NPC248411
0.5778 Remote Similarity NPC124851
0.5758 Remote Similarity NPC225191
0.5758 Remote Similarity NPC179860
0.5758 Remote Similarity NPC19070
0.5758 Remote Similarity NPC51067
0.575 Remote Similarity NPC171978
0.575 Remote Similarity NPC33761
0.575 Remote Similarity NPC277382
0.5714 Remote Similarity NPC16561
0.5714 Remote Similarity NPC304151
0.5714 Remote Similarity NPC298710
0.5714 Remote Similarity NPC67920
0.5714 Remote Similarity NPC287397
0.5682 Remote Similarity NPC165651
0.5682 Remote Similarity NPC13991
0.5682 Remote Similarity NPC114239
0.5682 Remote Similarity NPC270706
0.5682 Remote Similarity NPC221379
0.5682 Remote Similarity NPC241784
0.5682 Remote Similarity NPC276825
0.5682 Remote Similarity NPC296337
0.5682 Remote Similarity NPC24824
0.5682 Remote Similarity NPC26600
0.5682 Remote Similarity NPC47946
0.5682 Remote Similarity NPC210560
0.5682 Remote Similarity NPC160628
0.5682 Remote Similarity NPC86683
0.5682 Remote Similarity NPC140501
0.5682 Remote Similarity NPC191337
0.5682 Remote Similarity NPC49088
0.5652 Remote Similarity NPC91765
0.5652 Remote Similarity NPC15912
0.5641 Remote Similarity NPC279300
0.5625 Remote Similarity NPC208638
0.561 Remote Similarity NPC27444
0.561 Remote Similarity NPC329762
0.561 Remote Similarity NPC103236
0.561 Remote Similarity NPC111474
0.561 Remote Similarity NPC101147

  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 NPC138113 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
0.6944 Remote Similarity NPD319 Phase 1
0.6579 Remote Similarity NPD5783 Phase 3
0.641 Remote Similarity NPD1153 Clinical (unspecified phase)
0.6333 Remote Similarity NPD8834 Discontinued
0.6 Remote Similarity NPD8262 Approved
0.6 Remote Similarity NPD4220 Pre-registration
0.5814 Remote Similarity NPD9674 Approved
0.5814 Remote Similarity NPD9675 Approved
0.5682 Remote Similarity NPD4265 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