Natural Product: NPC469006

Natural Product IDNPC469006
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 Gamolenic Acid
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID n.a.
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0003909] Fatty Acyls
        • [CHEMONTID:0000504] Lineolic acids and derivatives

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

  Chemical Representations

Standard InCHIKey VZCCETWTMQHEPK-XQYVMNDBSA-N
Standard InCHI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9+,13-12-
SMILES CCCCCC=C/CC=CCC=C/CCCCC(O)=O

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   278.22 Volume:   326.919
?
Van der Waals volume.
Dense:   0.851 LogP:   6.813
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   3.634
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -5.134
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   13.0 Rigid Bonds:   4.0
TPSA:   37.3
?
Topological Polar Surface Area.
 H-Bond Acceptor:   2.0
H-Bond Donor:   1.0 Rings:   0.0
Heavy Atoms:   2.0

MedChem Properties

QED Drug-Likeness Score:   0.348 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   2.55 Fsp3:   0.611
MCE-18:   0.0
?
MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.
 Lipinski Rule-of-5:   Rejected
Pfizer Rule:   Accepted GSK Rule:   Accepted
Golden Triangle Rule:   Rejected BMS Rule:   0
Chelating Alert:   0 PAINS Alert:   0
Colloidal aggregators:   0.106 Fluc inhibitor:   0.326
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.005
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.02
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.996 Promiscuous compounds:   0.559

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -5.067 MDCK Permeability:   -4.844
Pgp-inhibitor:   0.016 Pgp-substrate:   0.0
PAMPA:   0.061
?
The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).
 Human Intestinal Absorption (HIA):   0.008
20% Bioavailability (F20%):   0.049 30% Bioavailability (F30%):   0.204
50% Bioavailability (F50%):   0.575

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.002 MRP1:   0.999
Plasma Protein Binding (PPB):   98.713% Volume Distribution (VD):   -0.704
Fu: 0.598%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.015
OATP1B3 inhibitor:   0.772 BCRP inhibitor:   0.02
BSEP inhibitor:   0.994

ADMET: Metabolism

CYP1A2-inhibitor:   0.0 CYP1A2-substrate:   0.0
CYP2C19-inhibitor:   0.001 CYP2C19-substrate:   0.172
CYP2C9-inhibitor:   1.0 CYP2C9-substrate:   0.0
CYP2D6-inhibitor:   0.73 CYP2D6-substrate:   0.0
CYP3A4-inhibitor:   0.0 CYP3A4-substrate:   1.0
CYP2B6-substrate:   1.0 CYP2C8-inhibitor:   1.0
HLM stability:   0.0
?
Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):  5.938 Half-life (T1/2):  0.289

ADMET: Toxicity

hERG Blockers:  0.102 hERG Blockers (10um):  0.316
Human Hepatotoxicity (H-HT):  0.377 Drug-induced Liver Injury (DILI):  0.002
AMES Toxicity:  0.068 Rat Oral Acute Toxicity:  0.046
Maximum Recommended Daily Dose:  0.179 Skin Sensitization:  0.999
Carcinogencity:  0.039 Eye Corrosion:  0.966
Eye Irritation:  0.987 Respiratory Toxicity:  0.703
Drug-induced Neurotoxicity:  0.02 Ototoxicity:  0.405
Hematotoxicity:  0.036 Drug-induced Nephrotoxicity:  0.374
Genotoxicity:  0.0 RPMI-8226 Immunitoxicity:  0.048
A549 Cytotoxicity:  0.148 Hek293 Cytotoxicity:  0.123
BCF:   1.213
?
Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].
 IGC50:   4.014
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   5.397
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   3.085
?
96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO16501.2 Capsicum annuum Under-species n.a. n.a. n.a. n.a. n.a. DOI[10.1007/BF00232372]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.indcrop.2020.112278]
NPO16501.2 Capsicum annuum Under-species n.a. n.a. n.a. n.a. n.a. DOI[10.1016/j.jarmap.2018.11.004]
NPO16501.2 Capsicum annuum Under-species n.a. n.a. n.a. n.a. Granola: the 1999 growing season DOI[10.1016/S0956-7135(03)00077-X]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. callus n.a. PMID[10552648]
NPO16519 Persea americana Species Lauraceae Eukaryota n.a. fruit n.a. PMID[10820058]
NPO16501.2 Capsicum annuum Under-species n.a. n.a. seeds n.a. n.a. PMID[12105963]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. leaf n.a. PMID[18214349]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. seed n.a. PMID[21049975]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[21574561]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21800857]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[23747095]
NPO16501.2 Capsicum annuum Under-species n.a. n.a. n.a. n.a. n.a. PMID[2831703]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[29192771]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[30792999]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36080366]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36270431]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36359928]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[36840093]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36840093]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[37898811]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38267697]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[38719900]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38744893]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[39592251]
NPO16519 Persea americana Species Lauraceae Eukaryota Unripe fruit n.a. n.a. PMID[9644064]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO16519 Persea americana Species Lauraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO16501.2 Capsicum annuum Under-species n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO16519 Persea americana Species Lauraceae Eukaryota n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO16519 Persea americana Species Lauraceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO16519 Persea americana Species Lauraceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO16501.2 Capsicum annuum Under-species n.a. n.a. n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Shoot Essent. Oil n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Sprout Seedling n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO16519 Persea americana Species Lauraceae Eukaryota n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16519 Persea americana Species Lauraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16501.2 Capsicum annuum Under-species n.a. n.a. n.a. n.a. Database[Phenol-Explorer]
NPO16519 Persea americana Species Lauraceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO16519 Persea americana Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16519 Persea americana Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20414 Ocimum basilicum Species Lamiaceae 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 Organism Name Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference
NPO16501.2 Capsicum annuum n.a. n.a. 14 n.a. n.a. mg/100g Database [FooDB]
NPO16519 Persea americana n.a. n.a. 15 n.a. n.a. mg/100g Database [FooDB]
NPO20414 Ocimum basilicum n.a. n.a. 4 n.a. n.a. mg/100g Database [FooDB]
NPO5954 Petroselinum crispum n.a. n.a. 16 n.a. n.a. mg/100g Database [FooDB]

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

Molecular-level activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference





 Experimental ADME

Experiment Model Experiment Tissue ADME Type ADME Relation ADME Value ADME Unit Reference





 Experimental Toxicity

Quantitative toxicity

Experiment Model Experiment Organism Toxicity Type Toxicity Relation Toxicity Value Toxicity Unit Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption
Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]


  Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

●  The left chart: Distribution of similarity level between NPC469006 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC5413
0.931 High Similarity NPC321062
0.9 High Similarity NPC154245
0.9 High Similarity NPC85813
0.9 High Similarity NPC223697
0.9 High Similarity NPC6095
0.8667 High Similarity NPC91495
0.8621 High Similarity NPC92114
0.8387 Intermediate Similarity NPC59051
0.8333 Intermediate Similarity NPC149821
0.8065 Intermediate Similarity NPC70387
0.8 Intermediate Similarity NPC424
0.8 Intermediate Similarity NPC36061
0.8 Intermediate Similarity NPC69510
0.8 Intermediate Similarity NPC77272
0.8 Intermediate Similarity NPC290563
0.8 Intermediate Similarity NPC139029
0.8 Intermediate Similarity NPC281972
0.8 Intermediate Similarity NPC261831
0.8 Intermediate Similarity NPC87564
0.7812 Intermediate Similarity NPC52955
0.7812 Intermediate Similarity NPC88966
0.7812 Intermediate Similarity NPC25417
0.7812 Intermediate Similarity NPC1813
0.7742 Intermediate Similarity NPC207292
0.7667 Intermediate Similarity NPC281245
0.7188 Intermediate Similarity NPC95145
0.7188 Intermediate Similarity NPC325642
0.7188 Intermediate Similarity NPC65174
0.6667 Remote Similarity NPC323597
0.6667 Remote Similarity NPC211752
0.6667 Remote Similarity NPC323498
0.6562 Remote Similarity NPC117572
0.65 Remote Similarity NPC317583
0.6341 Remote Similarity NPC320642
0.6341 Remote Similarity NPC329550
0.6207 Remote Similarity NPC155263
0.619 Remote Similarity NPC323045
0.619 Remote Similarity NPC317881
0.6154 Remote Similarity NPC477201
0.6047 Remote Similarity NPC322461
0.6 Remote Similarity NPC171736
0.6 Remote Similarity NPC301585
0.6 Remote Similarity NPC261080
0.6 Remote Similarity NPC132565
0.6 Remote Similarity NPC209970
0.6 Remote Similarity NPC216630
0.6 Remote Similarity NPC201844
0.6 Remote Similarity NPC301696
0.6 Remote Similarity NPC196924
0.6 Remote Similarity NPC307783
0.6 Remote Similarity NPC154186
0.6 Remote Similarity NPC149184
0.6 Remote Similarity NPC279026
0.6 Remote Similarity NPC113928
0.6 Remote Similarity NPC14227
0.5909 Remote Similarity NPC605544
0.5909 Remote Similarity NPC607260
0.5862 Remote Similarity NPC175342
0.5854 Remote Similarity NPC243532
0.5854 Remote Similarity NPC473863
0.5778 Remote Similarity NPC329249
0.5778 Remote Similarity NPC92558
0.575 Remote Similarity NPC106851
0.575 Remote Similarity NPC282788
0.575 Remote Similarity NPC274927
0.5714 Remote Similarity NPC320305
0.5714 Remote Similarity NPC68343
0.5714 Remote Similarity NPC321838
0.5714 Remote Similarity NPC328089
0.5641 Remote Similarity NPC487561
0.5641 Remote Similarity NPC606120
0.561 Remote Similarity NPC179764
0.5581 Remote Similarity NPC325977
0.5581 Remote Similarity NPC327112
0.5556 Remote Similarity NPC48162
0.5556 Remote Similarity NPC224227
0.5476 Remote Similarity NPC251042
0.5476 Remote Similarity NPC255863
0.5476 Remote Similarity NPC174447
0.5476 Remote Similarity NPC136164
0.5476 Remote Similarity NPC122521
0.5476 Remote Similarity NPC245947
0.5455 Remote Similarity NPC180534
0.5455 Remote Similarity NPC328311
0.5455 Remote Similarity NPC611531
0.5357 Remote Similarity NPC174368
0.5349 Remote Similarity NPC318420
0.5349 Remote Similarity NPC326268
0.525 Remote Similarity NPC323436
0.525 Remote Similarity NPC327388
0.525 Remote Similarity NPC225929
0.525 Remote Similarity NPC284212
0.5172 Remote Similarity NPC134782
0.5172 Remote Similarity NPC268826
0.5143 Remote Similarity NPC34416
0.5135 Remote Similarity NPC87394
0.5122 Remote Similarity NPC325734
0.5116 Remote Similarity NPC318814
0.5116 Remote Similarity NPC320669
0.5111 Remote Similarity NPC49863

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC469006 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD3173 Phase 4
0.9 High Similarity NPD4266 Phase 2
0.8 Intermediate Similarity NPD3195 Phase 2
0.8 Intermediate Similarity NPD3196 Approved
0.7812 Intermediate Similarity NPD3172 Approved
0.7368 Intermediate Similarity NPD39 Phase 4
0.6562 Remote Similarity NPD4222 Phase 3
0.6486 Remote Similarity NPD3194 Phase 4
0.6176 Remote Similarity NPD3174 Discontinued
0.6 Remote Similarity NPD2270 Pre-clinical
0.6 Remote Similarity NPD633 Phase 3
0.6 Remote Similarity NPD9448 Phase 2
0.5581 Remote Similarity NPD4246 Phase 2
0.5455 Remote Similarity NPD622 Pre-clinical
0.5111 Remote Similarity NPD4247 Clinical (unspecified phase)

Bioactivity similarity

  Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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