Natural Product: NPC253491

Natural Product IDNPC253491
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 SBEOEJNITMVWLK-CFSKSFDZSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID 23900088
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000334] Flavonoids
        • [CHEMONTID:0001111] Flavonoid glycosides
          • [CHEMONTID:0001583] Flavonoid O-glycosides
            • [CHEMONTID:0003531] Flavonoid-3-O-glycosides

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 SBEOEJNITMVWLK-CFSKSFDZSA-N
Standard InCHI InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15+,17-,20+/m1/s1
SMILES c1c(cc(c(c1O)O)O)c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   450.08 Volume:   404.641
?
Van der Waals volume.
Dense:   1.112 LogP:   0.771
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   1.056
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -3.169
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   3.0 Rigid Bonds:   24.0
TPSA:   210.51
?
Topological Polar Surface Area.
 H-Bond Acceptor:   12.0
H-Bond Donor:   8.0 Rings:   4.0
Heavy Atoms:   12.0

MedChem Properties

QED Drug-Likeness Score:   0.244 GASA:   1.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   4.072 Fsp3:   0.25
MCE-18:   91.8
?
MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.
 Lipinski Rule-of-5:   Accepted
Pfizer Rule:   Rejected GSK Rule:   Accepted
Golden Triangle Rule:   Rejected BMS Rule:   1
Chelating Alert:   1 PAINS Alert:   1
Colloidal aggregators:   0.675 Fluc inhibitor:   0.228
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.908
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.604
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.129 Promiscuous compounds:   0.927

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -6.181 MDCK Permeability:   -4.927
Pgp-inhibitor:   0.0 Pgp-substrate:   0.452
PAMPA:   0.99
?
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):   0.019
20% Bioavailability (F20%):   0.349 30% Bioavailability (F30%):   0.983
50% Bioavailability (F50%):   0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.0 MRP1:   0.094
Plasma Protein Binding (PPB):   83.018% Volume Distribution (VD):   -0.1
Fu: 14.562%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.941
OATP1B3 inhibitor:   0.995 BCRP inhibitor:   0.96
BSEP inhibitor:   0.045

ADMET: Metabolism

CYP1A2-inhibitor:   0.022 CYP1A2-substrate:   0.0
CYP2C19-inhibitor:   0.0 CYP2C19-substrate:   0.013
CYP2C9-inhibitor:   0.0 CYP2C9-substrate:   0.0
CYP2D6-inhibitor:   0.001 CYP2D6-substrate:   0.998
CYP3A4-inhibitor:   0.0 CYP3A4-substrate:   0.004
CYP2B6-substrate:   0.0 CYP2C8-inhibitor:   1.0
HLM stability:   0.984
?
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):  3.293 Half-life (T1/2):  3.227

ADMET: Toxicity

hERG Blockers:  0.017 hERG Blockers (10um):  0.528
Human Hepatotoxicity (H-HT):  0.493 Drug-induced Liver Injury (DILI):  0.88
AMES Toxicity:  0.778 Rat Oral Acute Toxicity:  0.052
Maximum Recommended Daily Dose:  0.579 Skin Sensitization:  1.0
Carcinogencity:  0.152 Eye Corrosion:  0.003
Eye Irritation:  0.976 Respiratory Toxicity:  0.063
Drug-induced Neurotoxicity:  0.0 Ototoxicity:  0.895
Hematotoxicity:  0.009 Drug-induced Nephrotoxicity:  0.022
Genotoxicity:  0.991 RPMI-8226 Immunitoxicity:  0.01
A549 Cytotoxicity:  0.912 Hek293 Cytotoxicity:  0.39
BCF:   0.442
?
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:   3.082
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   4.308
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   3.647
?
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
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota Leaves n.a. n.a. PMID[12088434]
NPO22423 Microtropis fokienensis Species Celastraceae Eukaryota stem n.a. n.a. PMID[16643054]
NPO22423 Microtropis fokienensis Species Celastraceae Eukaryota leaves n.a. n.a. PMID[17125218]
NPO22423 Microtropis fokienensis Species Celastraceae Eukaryota roots n.a. n.a. PMID[17315960]
NPO22423 Microtropis fokienensis Species Celastraceae Eukaryota n.a. root n.a. PMID[17315960]
NPO22423 Microtropis fokienensis Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[18590313]
NPO22791 Astraeus pteridis Species Astraeaceae Eukaryota n.a. n.a. n.a. PMID[19067555]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[21707257]
NPO17263 Mimosa diplotricha Species Fabaceae Eukaryota whole plant Taitung County, Taiwan 2009-MAY PMID[21875046]
NPO17263 Mimosa diplotricha Species Fabaceae Eukaryota n.a. aerial part n.a. PMID[21875046]
NPO17263 Mimosa diplotricha Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[27715048]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[29726697]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[34443694]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[34770961]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[35631245]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36840093]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[37020229]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[37226152]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38257205]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38370080]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38381096]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38695450]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[39407547]
NPO23494 Centaurea linifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO17263 Mimosa diplotricha Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22423 Microtropis fokienensis Species Celastraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5054 Limonium gmelinii Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4594 Vitellaria paradoxa Species Sapotaceae Eukaryota n.a. n.a. Database[FooDB]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota Essential Oil n.a. n.a. Database[FooDB]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO4594 Vitellaria paradoxa Species Sapotaceae Eukaryota n.a. n.a. Database[FooDB]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO5054 Limonium gmelinii Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5054 Limonium gmelinii Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5054 Limonium gmelinii Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23879 Serratula inermis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4594 Vitellaria paradoxa Species Sapotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20604 Cneoridium dumosum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21956 Alyxia reinwardtii Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22423 Microtropis fokienensis Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25848 Oscillochloris trichoides Species Oscillochloridaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO23494 Centaurea linifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5054 Limonium gmelinii Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17263 Mimosa diplotricha Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22791 Astraeus pteridis Species Astraeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24327 Machilus macrantha Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23954 Tridachia crispata n.a. n.a. n.a. 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

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 NPC253491 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
0.8615 High Similarity NPC276222
0.8615 High Similarity NPC274618
0.8615 High Similarity NPC118284
0.8615 High Similarity NPC608147
0.8182 Intermediate Similarity NPC54802
0.8182 Intermediate Similarity NPC197304
0.7571 Intermediate Similarity NPC135599
0.7571 Intermediate Similarity NPC73855
0.7571 Intermediate Similarity NPC113968
0.7571 Intermediate Similarity NPC328940
0.7571 Intermediate Similarity NPC277174
0.7571 Intermediate Similarity NPC606877
0.7465 Intermediate Similarity NPC19388
0.7465 Intermediate Similarity NPC240431
0.7465 Intermediate Similarity NPC55786
0.7286 Intermediate Similarity NPC34531
0.7162 Intermediate Similarity NPC138927
0.6875 Remote Similarity NPC67326
0.6875 Remote Similarity NPC39834
0.6849 Remote Similarity NPC476771
0.6842 Remote Similarity NPC182121
0.6757 Remote Similarity NPC476772
0.6543 Remote Similarity NPC471079
0.6538 Remote Similarity NPC189913
0.6533 Remote Similarity NPC127546
0.6533 Remote Similarity NPC57625
0.6533 Remote Similarity NPC173637
0.6533 Remote Similarity NPC317489
0.6533 Remote Similarity NPC223424
0.6533 Remote Similarity NPC600591
0.6447 Remote Similarity NPC145038
0.6447 Remote Similarity NPC56077
0.6447 Remote Similarity NPC281131
0.6447 Remote Similarity NPC253662
0.6447 Remote Similarity NPC179950
0.6447 Remote Similarity NPC88789
0.6447 Remote Similarity NPC491374
0.641 Remote Similarity NPC175107
0.6296 Remote Similarity NPC116864
0.6296 Remote Similarity NPC244776
0.6286 Remote Similarity NPC262699
0.6286 Remote Similarity NPC131217
0.6267 Remote Similarity NPC67037
0.6267 Remote Similarity NPC255615
0.6234 Remote Similarity NPC265530
0.6203 Remote Similarity NPC235260
0.6203 Remote Similarity NPC155763
0.6184 Remote Similarity NPC111929
0.6184 Remote Similarity NPC320283
0.6184 Remote Similarity NPC41121
0.6125 Remote Similarity NPC484158
0.6118 Remote Similarity NPC255157
0.6118 Remote Similarity NPC259896
0.6104 Remote Similarity NPC77672
0.6104 Remote Similarity NPC133671
0.6104 Remote Similarity NPC135391
0.6104 Remote Similarity NPC78263
0.6104 Remote Similarity NPC250069
0.6026 Remote Similarity NPC64305
0.6 Remote Similarity NPC203259
0.6 Remote Similarity NPC33054
0.6 Remote Similarity NPC176740
0.6 Remote Similarity NPC471725
0.6 Remote Similarity NPC134532
0.6 Remote Similarity NPC156869
0.6 Remote Similarity NPC602582
0.5921 Remote Similarity NPC288084
0.5909 Remote Similarity NPC37668
0.5882 Remote Similarity NPC196127
0.5875 Remote Similarity NPC472459
0.5875 Remote Similarity NPC325555
0.5875 Remote Similarity NPC226304
0.5814 Remote Similarity NPC304741
0.5802 Remote Similarity NPC60735
0.5802 Remote Similarity NPC219904
0.5802 Remote Similarity NPC26230
0.5778 Remote Similarity NPC76831
0.5765 Remote Similarity NPC609888
0.575 Remote Similarity NPC52550
0.5747 Remote Similarity NPC144097
0.5732 Remote Similarity NPC120099
0.573 Remote Similarity NPC270448
0.5698 Remote Similarity NPC173582
0.5698 Remote Similarity NPC265885
0.5698 Remote Similarity NPC181465
0.5698 Remote Similarity NPC215710
0.5698 Remote Similarity NPC473438
0.5698 Remote Similarity NPC253788
0.5682 Remote Similarity NPC154741
0.5663 Remote Similarity NPC223747
0.5663 Remote Similarity NPC209023
0.5625 Remote Similarity NPC158674
0.561 Remote Similarity NPC159579
0.5604 Remote Similarity NPC135831
0.5595 Remote Similarity NPC203050
0.5595 Remote Similarity NPC225434
0.5595 Remote Similarity NPC276377
0.5588 Remote Similarity NPC286342
0.5581 Remote Similarity NPC258044
0.5581 Remote Similarity NPC217387
0.5581 Remote Similarity NPC29958
0.5517 Remote Similarity NPC470405
0.5517 Remote Similarity NPC471748
0.5506 Remote Similarity NPC296018
0.5506 Remote Similarity NPC153755
0.5506 Remote Similarity NPC488074
0.5484 Remote Similarity NPC223426
0.5455 Remote Similarity NPC605592
0.5444 Remote Similarity NPC245452
0.5441 Remote Similarity NPC123886
0.5435 Remote Similarity NPC471669
0.5426 Remote Similarity NPC81042
0.5422 Remote Similarity NPC129217
0.5417 Remote Similarity NPC219043
0.5417 Remote Similarity NPC48984
0.5393 Remote Similarity NPC129264
0.5385 Remote Similarity NPC473327
0.5376 Remote Similarity NPC292929
0.5376 Remote Similarity NPC221342
0.5376 Remote Similarity NPC476470
0.5366 Remote Similarity NPC349108
0.5357 Remote Similarity NPC85707
0.5357 Remote Similarity NPC609478
0.5349 Remote Similarity NPC254855
0.5349 Remote Similarity NPC94610
0.5349 Remote Similarity NPC95866
0.5333 Remote Similarity NPC470125
0.5269 Remote Similarity NPC476472
0.5269 Remote Similarity NPC294815
0.5269 Remote Similarity NPC85751
0.5269 Remote Similarity NPC16194
0.5269 Remote Similarity NPC19240
0.5263 Remote Similarity NPC214621
0.5263 Remote Similarity NPC34267
0.5258 Remote Similarity NPC292019
0.5258 Remote Similarity NPC202908
0.5227 Remote Similarity NPC139320
0.5217 Remote Similarity NPC122467
0.5217 Remote Similarity NPC184536
0.5217 Remote Similarity NPC103342
0.5143 Remote Similarity NPC59951
0.5143 Remote Similarity NPC610359
0.5119 Remote Similarity NPC216496
0.5111 Remote Similarity NPC155877
0.5106 Remote Similarity NPC89127
0.5059 Remote Similarity NPC48093
0.5057 Remote Similarity NPC170052
0.5057 Remote Similarity NPC476215
0.5057 Remote Similarity NPC135846
0.5057 Remote Similarity NPC355481
0.5055 Remote Similarity NPC35167

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC253491 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
0.6 Remote Similarity NPD6797 Phase 2

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