Structure

Physi-Chem Properties

Molecular Weight:  234.16
Volume:  260.554
LogP:  3.213
LogD:  2.983
LogS:  -3.151
# Rotatable Bonds:  2
TPSA:  34.14
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  2

MedChem Properties

QED Drug-Likeness Score:  0.688
Synthetic Accessibility Score:  4.143
Fsp3:  0.733
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Accepted
BMS Rule:  1
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.562
MDCK Permeability:  2.617730206111446e-05
Pgp-inhibitor:  0.053
Pgp-substrate:  0.001
Human Intestinal Absorption (HIA):  0.025
20% Bioavailability (F20%):  0.71
30% Bioavailability (F30%):  0.034

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.897
Plasma Protein Binding (PPB):  59.238067626953125%
Volume Distribution (VD):  2.389
Pgp-substrate:  49.664730072021484%

ADMET: Metabolism

CYP1A2-inhibitor:  0.032
CYP1A2-substrate:  0.281
CYP2C19-inhibitor:  0.084
CYP2C19-substrate:  0.742
CYP2C9-inhibitor:  0.048
CYP2C9-substrate:  0.154
CYP2D6-inhibitor:  0.012
CYP2D6-substrate:  0.38
CYP3A4-inhibitor:  0.237
CYP3A4-substrate:  0.286

ADMET: Excretion

Clearance (CL):  5.569
Half-life (T1/2):  0.542

ADMET: Toxicity

hERG Blockers:  0.019
Human Hepatotoxicity (H-HT):  0.539
Drug-inuced Liver Injury (DILI):  0.04
AMES Toxicity:  0.113
Rat Oral Acute Toxicity:  0.041
Maximum Recommended Daily Dose:  0.921
Skin Sensitization:  0.969
Carcinogencity:  0.734
Eye Corrosion:  0.988
Eye Irritation:  0.961
Respiratory Toxicity:  0.985

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  Natural Product: NPC4370

Natural Product ID:  NPC4370
Common Name*:   Polygodial
IUPAC Name:   (1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
Synonyms:   Polygodial
Standard InCHIKey:  AZJUJOFIHHNCSV-KCQAQPDRSA-N
Standard InCHI:  InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1
SMILES:  O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL254550
PubChem CID:   72503
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0003940] Organic oxides

*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
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. n.a. PMID[10993146]
NPO30670 Dysidea Genus Dysideidae Eukaryota n.a. n.a. n.a. PMID[11374954]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. Tsukuba, Japan 1998-JUN PMID[12381108]
NPO18783 Garcinia fusca Species Clusiaceae Eukaryota n.a. n.a. n.a. PMID[12608849]
NPO19593 Placida dendritica Species Limapontiidae Eukaryota n.a. n.a. n.a. PMID[14575447]
NPO19593 Placida dendritica Species Limapontiidae Eukaryota n.a. Mediterranean n.a. PMID[14575447]
NPO40876 Licaria puchuri-major Species n.a. n.a. n.a. n.a. n.a. PMID[1517735]
NPO16566 Cinnamosma madagascariensis Species Canellaceae Eukaryota n.a. n.a. n.a. PMID[18179176]
NPO30670 Dysidea Genus Dysideidae Eukaryota n.a. n.a. n.a. PMID[21214221]
NPO26380 Tacca plantaginea Species Taccaceae Eukaryota n.a. n.a. n.a. PMID[23031596]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. leaf n.a. PMID[24197199]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. n.a. PMID[24254087]
NPO23467 Lobaria scrobiculata Species Lobariaceae Eukaryota n.a. n.a. n.a. PMID[24725159]
NPO20351 Emericella variecolor Species Aspergillaceae Eukaryota n.a. n.a. n.a. PMID[26394166]
NPO27061 Drimys winteri Species Winteraceae Eukaryota n.a. n.a. n.a. PMID[29634269]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. PMID[31861466]
NPO12307 Elaeocarpus dolichostylus Species Elaeocarpaceae Eukaryota n.a. n.a. n.a. PMID[6549470]
NPO30670 Dysidea Genus Dysideidae Eukaryota n.a. n.a. n.a. PMID[9392880]
NPO8589 Triticum aestivum Species Poaceae Eukaryota Oil n.a. n.a. Database[FooDB]
NPO8589 Triticum aestivum Species Poaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO8589 Triticum aestivum Species Poaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO8589 Triticum aestivum Species Poaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO8589 Triticum aestivum Species Poaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20535 Podocarpus spicatus Species Podocarpaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26380 Tacca plantaginea Species Taccaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17862 Zanthoxylum planispinum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO17862 Zanthoxylum planispinum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17965 Helenium arizonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20351 Emericella variecolor Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20535 Podocarpus spicatus Species Podocarpaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12878 Cupressus sempervirens Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26380 Tacca plantaginea Species Taccaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17862 Zanthoxylum planispinum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26380 Tacca plantaginea Species Taccaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8589 Triticum aestivum Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20535 Podocarpus spicatus Species Podocarpaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO21662 Geranium bellum Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17965 Helenium arizonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5929 Neoscopelus microchir Species Neoscopelidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14437 Rimularia gibbosa Species Trapeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26380 Tacca plantaginea Species Taccaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20535 Podocarpus spicatus Species Podocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20351 Emericella variecolor Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17862 Zanthoxylum planispinum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12878 Cupressus sempervirens Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23467 Lobaria scrobiculata Species Lobariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27061 Drimys winteri Species Winteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7341 Lilium medeoloides Species Liliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12996 Limonia crenulata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18783 Garcinia fusca Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9508 Lamna ditropis Species Alopiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12307 Elaeocarpus dolichostylus Species Elaeocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22984 Aframomum sceptrum Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6252 Roccella tinctoria Species Roccellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10145 Diospyros heterotricha Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19652 Pittosporum phillyraeoides Species Pittosporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13734 Piper excelsum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16566 Cinnamosma madagascariensis Species Canellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19593 Placida dendritica Species Limapontiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4929 Pyropia perforata Species Bangiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8589 Triticum aestivum Species Poaceae 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
NPT168 Cell Line P388 Mus musculus IC50 = 1.2 ug.mL-1 PMID[518808]
NPT81 Cell Line A549 Homo sapiens IC50 = 2.5 ug.mL-1 PMID[518808]
NPT139 Cell Line HT-29 Homo sapiens IC50 = 2.5 ug.mL-1 PMID[518808]
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 59.0 nM PMID[518809]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 13551.89 nM PMID[518810]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 20606.3 nM PMID[518810]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 27989.81 nM PMID[518810]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 16943.38 nM PMID[518810]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 16368.17 nM PMID[518810]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 20606.3 nM PMID[518810]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 18365.38 nM PMID[518810]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 18450.15 nM PMID[518810]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 19319.68 nM PMID[518810]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 15205.48 nM PMID[518810]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 15631.48 nM PMID[518810]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 14859.36 nM PMID[518810]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 40926.07 nM PMID[518810]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 30619.63 nM PMID[518810]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 9332.54 nM PMID[518810]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 19010.78 nM PMID[518810]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 18620.87 nM PMID[518810]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 16405.9 nM PMID[518810]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 16368.17 nM PMID[518810]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 18155.16 nM PMID[518810]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 18155.16 nM PMID[518810]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 10568.18 nM PMID[518810]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 25941.79 nM PMID[518810]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 35399.73 nM PMID[518810]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 15848.93 nM PMID[518810]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 17458.22 nM PMID[518810]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 14655.48 nM PMID[518810]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 50933.09 nM PMID[518810]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 10739.89 nM PMID[518810]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 15848.93 nM PMID[518810]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 19054.61 nM PMID[518810]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 25882.13 nM PMID[518810]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 18113.4 nM PMID[518810]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 37497.3 nM PMID[518810]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 18365.38 nM PMID[518810]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 17021.59 nM PMID[518810]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 15275.66 nM PMID[518810]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 28575.91 nM PMID[518810]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 14655.48 nM PMID[518810]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 24774.22 nM PMID[518810]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 27669.42 nM PMID[518810]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 19815.27 nM PMID[518810]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 30760.97 nM PMID[518810]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 18407.72 nM PMID[518810]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 36559.48 nM PMID[518810]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 6823.39 nM PMID[518810]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 21928.05 nM PMID[518810]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 19010.78 nM PMID[518810]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 27861.21 nM PMID[518810]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 36982.82 nM PMID[518810]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 17100.15 nM PMID[518810]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 20323.57 nM PMID[518810]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 19952.62 nM PMID[518810]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 16405.9 nM PMID[518810]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 43151.91 nM PMID[518810]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 17100.15 nM PMID[518810]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 18197.01 nM PMID[518810]
NPT170 Cell Line SK-MEL-28 Homo sapiens IC50 = 2.5 ug.mL-1 PMID[518812]
NPT139 Cell Line HT-29 Homo sapiens IC50 = 2.5 ug.mL-1 PMID[518812]
NPT81 Cell Line A549 Homo sapiens IC50 = 2.5 ug.mL-1 PMID[518812]
NPT168 Cell Line P388 Mus musculus IC50 = 1.2 ug.mL-1 PMID[518812]
NPT81 Cell Line A549 Homo sapiens GI50 = 90000.0 nM PMID[518813]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 = 65000.0 nM PMID[518813]
NPT83 Cell Line MCF7 Homo sapiens GI50 = 75000.0 nM PMID[518813]
NPT468 Individual Protein Vanilloid receptor Rattus norvegicus Inhibition = 76.0 % PMID[518813]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 12400.0 nM PMID[518814]
NPT410 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens IC50 > 100000.0 nM PMID[518815]
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 23.5 % PMID[518801]
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 50.0 % PMID[518801]
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 71.2 % PMID[518801]
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 82.8 % PMID[518801]
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 92.6 % PMID[518801]
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 100.0 % PMID[518801]
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 0.028 mg.kg-1 PMID[518801]
NPT2 Others Unspecified Inhibition = 2.1 % PMID[518802]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 0.78 ug.mL-1 PMID[518803]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 0.2 ug.mL-1 PMID[518803]
NPT765 Organism Schizosaccharomyces pombe Schizosaccharomyces pombe MIC = 6.25 ug.mL-1 PMID[518803]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 100.0 ug.mL-1 PMID[518803]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC > 100.0 ug.mL-1 PMID[518803]
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC > 100.0 ug.mL-1 PMID[518803]
NPT19 Organism Escherichia coli Escherichia coli MIC > 100.0 ug.mL-1 PMID[518803]
NPT766 Organism Proteus vulgaris Proteus vulgaris MIC > 100.0 ug.mL-1 PMID[518803]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 100.0 ug.mL-1 PMID[518803]
NPT767 Organism Pichia jadinii Cyberlindnera jadinii MIC = 1.56 ug.mL-1 PMID[518803]
NPT768 Organism Sclerotinia Sclerotinia MIC = 1.56 ug.mL-1 PMID[518803]
NPT769 Organism Mucor mucedo Mucor mucedo MIC = 6.25 ug.mL-1 PMID[518803]
NPT770 Organism Rhizopus microsporus var. chinensis Rhizopus microsporus var. chinensis MIC = 12.5 ug.mL-1 PMID[518803]
NPT21 Organism Aspergillus niger Aspergillus niger MIC = 25.0 ug.mL-1 PMID[518803]
NPT771 Organism Penicillium crustosum Penicillium crustosum MIC = 25.0 ug.mL-1 PMID[518803]
NPT772 Organism Pichia anomala Wickerhamomyces anomalus MIC = 1.56 ug.mL-1 PMID[518803]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 1.56 ug.mL-1 PMID[518803]
NPT767 Organism Pichia jadinii Cyberlindnera jadinii MIC = 3.13 ug.mL-1 PMID[518803]
NPT765 Organism Schizosaccharomyces pombe Schizosaccharomyces pombe MIC = 25.0 ug.mL-1 PMID[518803]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC > 25.0 ug.mL-1 PMID[518803]
NPT767 Organism Pichia jadinii Cyberlindnera jadinii MIC > 25.0 ug.mL-1 PMID[518803]
NPT765 Organism Schizosaccharomyces pombe Schizosaccharomyces pombe MIC > 25.0 ug.mL-1 PMID[518803]
NPT767 Organism Pichia jadinii Cyberlindnera jadinii MIC = 0.78 ug.mL-1 PMID[518803]
NPT772 Organism Pichia anomala Wickerhamomyces anomalus MIC = 6.25 ug.mL-1 PMID[518803]
NPT772 Organism Pichia anomala Wickerhamomyces anomalus MIC > 25.0 ug.mL-1 PMID[518803]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 3.13 ug.mL-1 PMID[518804]
NPT767 Organism Pichia jadinii Cyberlindnera jadinii MIC = 6.25 ug.mL-1 PMID[518804]
NPT523 Organism Malassezia furfur Malassezia furfur MIC = 50.0 ug.mL-1 PMID[518804]
NPT167 Organism Propionibacterium acnes Propionibacterium acnes MIC = 25.0 ug.mL-1 PMID[518805]
NPT773 Organism Photobacterium leiognathi Photobacterium leiognathi IC50 = 11400.0 nM PMID[518806]
NPT773 Organism Photobacterium leiognathi Photobacterium leiognathi IZ = 8.0 mm PMID[518806]
NPT2 Others Unspecified IC50 = 82000.0 nM PMID[518806]
NPT21 Organism Aspergillus niger Aspergillus niger MIC = 25.0 ug.mL-1 PMID[518807]
NPT770 Organism Rhizopus microsporus var. chinensis Rhizopus microsporus var. chinensis MIC = 12.5 ug.mL-1 PMID[518807]
NPT768 Organism Sclerotinia Sclerotinia MIC = 1.56 ug.mL-1 PMID[518807]
NPT772 Organism Pichia anomala Wickerhamomyces anomalus MIC = 1.56 ug.mL-1 PMID[518807]
NPT765 Organism Schizosaccharomyces pombe Schizosaccharomyces pombe MIC = 6.25 ug.mL-1 PMID[518807]
NPT766 Organism Proteus vulgaris Proteus vulgaris MIC > 100.0 ug.mL-1 PMID[518807]
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC > 100.0 ug.mL-1 PMID[518807]
NPT771 Organism Penicillium crustosum Penicillium crustosum MIC = 25.0 ug.mL-1 PMID[518807]
NPT769 Organism Mucor mucedo Mucor mucedo MIC = 6.25 ug.mL-1 PMID[518807]
NPT767 Organism Pichia jadinii Cyberlindnera jadinii MIC = 1.56 ug.mL-1 PMID[518807]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 0.78 ug.mL-1 PMID[518807]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 100.0 ug.mL-1 PMID[518807]
NPT19 Organism Escherichia coli Escherichia coli MIC > 100.0 ug.mL-1 PMID[518807]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC > 100.0 ug.mL-1 PMID[518807]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 100.0 ug.mL-1 PMID[518807]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 2.5 ug.mL-1 PMID[518808]
NPT774 Organism Zygosaccharomyces bailii Zygosaccharomyces bailii MIC = 50.0 ug.mL-1 PMID[518811]
NPT774 Organism Zygosaccharomyces bailii Zygosaccharomyces bailii MFC = 50.0 ug ml-1 PMID[518811]
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans MIC > 100.0 ug.mL-1 PMID[518812]
NPT20 Organism Candida albicans Candida albicans MIC > 100.0 ug.mL-1 PMID[518812]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 100.0 ug.mL-1 PMID[518812]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 100.0 ug.mL-1 PMID[518812]
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium MIC > 100.0 ug.mL-1 PMID[518812]
NPT775 Organism Proteus Proteus MIC > 100.0 ug.mL-1 PMID[518812]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 100.0 ug.mL-1 PMID[518812]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC > 100.0 ug.mL-1 PMID[518812]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC > 100.0 ug.mL-1 PMID[518812]
NPT776 Organism Spodoptera littoralis Spodoptera littoralis AFI = 24.9 % PMID[518812]
NPT776 Organism Spodoptera littoralis Spodoptera littoralis AFI = 7.4 % PMID[518812]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI50 > 100000.0 nM PMID[518813]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI50 = 95000.0 nM PMID[518813]
NPT409 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Homo sapiens IC50 = 62500.0 nM PMID[518815]
NPT411 Protein Complex Neuronal acetylcholine receptor; alpha3/beta4 Homo sapiens IC50 = 48200.0 nM PMID[518815]

☑ 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 NPC4370 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 NPC290350
0.9394 High Similarity NPC474562
0.9231 High Similarity NPC155198
0.9118 High Similarity NPC211641
0.9118 High Similarity NPC128346
0.9118 High Similarity NPC219232
0.8906 High Similarity NPC52449
0.8906 High Similarity NPC169275
0.8824 High Similarity NPC304983
0.8611 High Similarity NPC115515
0.8592 High Similarity NPC19907
0.8507 High Similarity NPC193770
0.8438 Intermediate Similarity NPC127582
0.8382 Intermediate Similarity NPC260474
0.8382 Intermediate Similarity NPC188292
0.8333 Intermediate Similarity NPC469793
0.8333 Intermediate Similarity NPC475124
0.8333 Intermediate Similarity NPC469796
0.8333 Intermediate Similarity NPC285371
0.8281 Intermediate Similarity NPC276764
0.8281 Intermediate Similarity NPC472304
0.8243 Intermediate Similarity NPC90965
0.8243 Intermediate Similarity NPC170793
0.8209 Intermediate Similarity NPC251118
0.8209 Intermediate Similarity NPC268039
0.8182 Intermediate Similarity NPC288253
0.8158 Intermediate Similarity NPC470813
0.8143 Intermediate Similarity NPC2634
0.8143 Intermediate Similarity NPC265782
0.8143 Intermediate Similarity NPC251929
0.8143 Intermediate Similarity NPC260040
0.8133 Intermediate Similarity NPC474509
0.8125 Intermediate Similarity NPC27610
0.8125 Intermediate Similarity NPC56905
0.8116 Intermediate Similarity NPC310992
0.8116 Intermediate Similarity NPC87141
0.8108 Intermediate Similarity NPC228911
0.8065 Intermediate Similarity NPC250539
0.8065 Intermediate Similarity NPC100809
0.8065 Intermediate Similarity NPC209431
0.806 Intermediate Similarity NPC212210
0.8052 Intermediate Similarity NPC307258
0.8028 Intermediate Similarity NPC54123
0.8 Intermediate Similarity NPC139397
0.8 Intermediate Similarity NPC256846
0.7971 Intermediate Similarity NPC475523
0.7949 Intermediate Similarity NPC470812
0.7941 Intermediate Similarity NPC470329
0.7917 Intermediate Similarity NPC474228
0.7917 Intermediate Similarity NPC144947
0.7917 Intermediate Similarity NPC303613
0.7887 Intermediate Similarity NPC307176
0.7867 Intermediate Similarity NPC59436
0.7867 Intermediate Similarity NPC80088
0.7867 Intermediate Similarity NPC253561
0.7848 Intermediate Similarity NPC70685
0.7848 Intermediate Similarity NPC2709
0.7846 Intermediate Similarity NPC311852
0.7808 Intermediate Similarity NPC75485
0.7808 Intermediate Similarity NPC168975
0.7808 Intermediate Similarity NPC309852
0.7794 Intermediate Similarity NPC469662
0.7794 Intermediate Similarity NPC6697
0.7778 Intermediate Similarity NPC190035
0.7761 Intermediate Similarity NPC213152
0.7761 Intermediate Similarity NPC60565
0.7742 Intermediate Similarity NPC22182
0.7703 Intermediate Similarity NPC65650
0.7703 Intermediate Similarity NPC476346
0.7692 Intermediate Similarity NPC115385
0.7692 Intermediate Similarity NPC142683
0.7671 Intermediate Similarity NPC470045
0.7671 Intermediate Similarity NPC251705
0.7671 Intermediate Similarity NPC109576
0.7671 Intermediate Similarity NPC56747
0.7671 Intermediate Similarity NPC180015
0.7671 Intermediate Similarity NPC470044
0.7671 Intermediate Similarity NPC130016
0.7662 Intermediate Similarity NPC472301
0.7647 Intermediate Similarity NPC202118
0.7647 Intermediate Similarity NPC197238
0.7647 Intermediate Similarity NPC165695
0.7639 Intermediate Similarity NPC159577
0.7639 Intermediate Similarity NPC282593
0.7639 Intermediate Similarity NPC35734
0.7632 Intermediate Similarity NPC62336
0.76 Intermediate Similarity NPC69408
0.76 Intermediate Similarity NPC470525
0.76 Intermediate Similarity NPC263582
0.76 Intermediate Similarity NPC1254
0.7595 Intermediate Similarity NPC470165
0.7576 Intermediate Similarity NPC170799
0.7576 Intermediate Similarity NPC308108
0.7568 Intermediate Similarity NPC474796
0.7568 Intermediate Similarity NPC474797
0.7568 Intermediate Similarity NPC329866
0.7568 Intermediate Similarity NPC20025
0.7568 Intermediate Similarity NPC255021
0.7568 Intermediate Similarity NPC238146
0.7564 Intermediate Similarity NPC119229
0.7564 Intermediate Similarity NPC149237
0.7564 Intermediate Similarity NPC90055
0.7564 Intermediate Similarity NPC116797
0.7534 Intermediate Similarity NPC305501
0.7534 Intermediate Similarity NPC21944
0.7534 Intermediate Similarity NPC225467
0.7534 Intermediate Similarity NPC115023
0.7534 Intermediate Similarity NPC5701
0.7534 Intermediate Similarity NPC234707
0.7532 Intermediate Similarity NPC283789
0.7532 Intermediate Similarity NPC152061
0.7532 Intermediate Similarity NPC476177
0.7531 Intermediate Similarity NPC168248
0.75 Intermediate Similarity NPC61702
0.75 Intermediate Similarity NPC162867
0.75 Intermediate Similarity NPC197659
0.75 Intermediate Similarity NPC286814
0.75 Intermediate Similarity NPC472300
0.747 Intermediate Similarity NPC469546
0.747 Intermediate Similarity NPC184663
0.7467 Intermediate Similarity NPC293803
0.7467 Intermediate Similarity NPC476795
0.7467 Intermediate Similarity NPC473171
0.7436 Intermediate Similarity NPC471514
0.7436 Intermediate Similarity NPC472478
0.7436 Intermediate Similarity NPC2482
0.7429 Intermediate Similarity NPC183422
0.7424 Intermediate Similarity NPC281986
0.7424 Intermediate Similarity NPC192427
0.7424 Intermediate Similarity NPC321568
0.7424 Intermediate Similarity NPC208749
0.7424 Intermediate Similarity NPC22019
0.7407 Intermediate Similarity NPC33881
0.7403 Intermediate Similarity NPC189485
0.7391 Intermediate Similarity NPC32285
0.7385 Intermediate Similarity NPC188789
0.7385 Intermediate Similarity NPC200258
0.7381 Intermediate Similarity NPC159748
0.7381 Intermediate Similarity NPC101651
0.7375 Intermediate Similarity NPC22611
0.7375 Intermediate Similarity NPC118423
0.7368 Intermediate Similarity NPC180886
0.7361 Intermediate Similarity NPC39157
0.7361 Intermediate Similarity NPC142754
0.7361 Intermediate Similarity NPC296697
0.7361 Intermediate Similarity NPC82477
0.7361 Intermediate Similarity NPC20610
0.7349 Intermediate Similarity NPC473229
0.7349 Intermediate Similarity NPC206060
0.7344 Intermediate Similarity NPC268564
0.7344 Intermediate Similarity NPC23117
0.7342 Intermediate Similarity NPC474085
0.7342 Intermediate Similarity NPC99308
0.7342 Intermediate Similarity NPC121984
0.7333 Intermediate Similarity NPC159497
0.7324 Intermediate Similarity NPC323005
0.7313 Intermediate Similarity NPC60772
0.7308 Intermediate Similarity NPC308038
0.7308 Intermediate Similarity NPC472490
0.7308 Intermediate Similarity NPC27817
0.7297 Intermediate Similarity NPC133253
0.7297 Intermediate Similarity NPC160817
0.7294 Intermediate Similarity NPC230064
0.7294 Intermediate Similarity NPC172101
0.7273 Intermediate Similarity NPC266193
0.7273 Intermediate Similarity NPC97377
0.7273 Intermediate Similarity NPC325946
0.7273 Intermediate Similarity NPC257666
0.7262 Intermediate Similarity NPC472983
0.726 Intermediate Similarity NPC182815
0.725 Intermediate Similarity NPC186276
0.725 Intermediate Similarity NPC103486
0.725 Intermediate Similarity NPC268122
0.7237 Intermediate Similarity NPC114236
0.7237 Intermediate Similarity NPC255650
0.7231 Intermediate Similarity NPC5626
0.7222 Intermediate Similarity NPC20181
0.7222 Intermediate Similarity NPC220210
0.7215 Intermediate Similarity NPC108955
0.7215 Intermediate Similarity NPC474956
0.7215 Intermediate Similarity NPC476809
0.7215 Intermediate Similarity NPC172013
0.7209 Intermediate Similarity NPC151722
0.7206 Intermediate Similarity NPC285594
0.7206 Intermediate Similarity NPC96551
0.7206 Intermediate Similarity NPC259261
0.72 Intermediate Similarity NPC35656
0.72 Intermediate Similarity NPC474488
0.7195 Intermediate Similarity NPC189311
0.7195 Intermediate Similarity NPC133652
0.7195 Intermediate Similarity NPC476426
0.7179 Intermediate Similarity NPC82635
0.7179 Intermediate Similarity NPC275494
0.7179 Intermediate Similarity NPC74410
0.7179 Intermediate Similarity NPC469996
0.7179 Intermediate Similarity NPC475994
0.7179 Intermediate Similarity NPC471409
0.7179 Intermediate Similarity NPC4827
0.7176 Intermediate Similarity NPC191684
0.7176 Intermediate Similarity NPC328141

  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 NPC4370 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
0.8143 Intermediate Similarity NPD4691 Approved
0.8 Intermediate Similarity NPD4137 Phase 3
0.7887 Intermediate Similarity NPD4747 Approved
0.7808 Intermediate Similarity NPD4058 Approved
0.7576 Intermediate Similarity NPD287 Approved
0.7568 Intermediate Similarity NPD4687 Approved
0.7568 Intermediate Similarity NPD5733 Approved
0.7534 Intermediate Similarity NPD5276 Approved
0.7361 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD3133 Approved
0.7073 Intermediate Similarity NPD3666 Approved
0.7073 Intermediate Similarity NPD3665 Phase 1
0.7037 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD4695 Discontinued
0.6951 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6914 Remote Similarity NPD8028 Phase 2
0.6905 Remote Similarity NPD7521 Approved
0.6905 Remote Similarity NPD3618 Phase 1
0.6905 Remote Similarity NPD6684 Approved
0.6905 Remote Similarity NPD6409 Approved
0.6905 Remote Similarity NPD7334 Approved
0.6905 Remote Similarity NPD5330 Approved
0.6905 Remote Similarity NPD7146 Approved
0.6829 Remote Similarity NPD4223 Phase 3
0.6829 Remote Similarity NPD3667 Approved
0.6829 Remote Similarity NPD4221 Approved
0.6778 Remote Similarity NPD4697 Phase 3
0.6744 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6744 Remote Similarity NPD6672 Approved
0.6744 Remote Similarity NPD6903 Approved
0.6744 Remote Similarity NPD5737 Approved
0.6706 Remote Similarity NPD5279 Phase 3
0.6706 Remote Similarity NPD5690 Phase 2
0.6705 Remote Similarity NPD6079 Approved
0.6667 Remote Similarity NPD4753 Phase 2
0.6667 Remote Similarity NPD3668 Phase 3
0.6667 Remote Similarity NPD5328 Approved
0.6667 Remote Similarity NPD4786 Approved
0.6667 Remote Similarity NPD4197 Approved
0.6628 Remote Similarity NPD3573 Approved
0.6588 Remote Similarity NPD5329 Approved
0.6588 Remote Similarity NPD1694 Approved
0.6556 Remote Similarity NPD7900 Approved
0.6556 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6543 Remote Similarity NPD3617 Approved
0.6517 Remote Similarity NPD7515 Phase 2
0.6512 Remote Similarity NPD4623 Approved
0.6512 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6512 Remote Similarity NPD5205 Approved
0.6512 Remote Similarity NPD4688 Approved
0.6512 Remote Similarity NPD4694 Approved
0.6512 Remote Similarity NPD4690 Approved
0.6512 Remote Similarity NPD4519 Discontinued
0.6512 Remote Similarity NPD4138 Approved
0.6512 Remote Similarity NPD4693 Phase 3
0.6512 Remote Similarity NPD4689 Approved
0.6512 Remote Similarity NPD5280 Approved
0.6484 Remote Similarity NPD5210 Approved
0.6484 Remote Similarity NPD4629 Approved
0.6444 Remote Similarity NPD4202 Approved
0.6413 Remote Similarity NPD5222 Approved
0.6413 Remote Similarity NPD5221 Approved
0.6413 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6374 Remote Similarity NPD7748 Approved
0.6364 Remote Similarity NPD5208 Approved
0.6344 Remote Similarity NPD7902 Approved
0.6344 Remote Similarity NPD5173 Approved
0.6304 Remote Similarity NPD5695 Phase 3
0.6292 Remote Similarity NPD6673 Approved
0.6292 Remote Similarity NPD6080 Approved
0.6292 Remote Similarity NPD6904 Approved
0.6265 Remote Similarity NPD4195 Approved
0.6264 Remote Similarity NPD6399 Phase 3
0.6222 Remote Similarity NPD5207 Approved
0.6222 Remote Similarity NPD5692 Phase 3
0.6211 Remote Similarity NPD5286 Approved
0.6211 Remote Similarity NPD4696 Approved
0.6211 Remote Similarity NPD5285 Approved
0.619 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6184 Remote Similarity NPD7331 Phase 2
0.6173 Remote Similarity NPD8039 Approved
0.617 Remote Similarity NPD4755 Approved
0.617 Remote Similarity NPD6083 Phase 2
0.617 Remote Similarity NPD6084 Phase 2
0.6163 Remote Similarity NPD4788 Approved
0.6154 Remote Similarity NPD6050 Approved
0.6154 Remote Similarity NPD5281 Approved
0.6154 Remote Similarity NPD5284 Approved
0.6154 Remote Similarity NPD5694 Approved
0.6154 Remote Similarity NPD5693 Phase 1
0.6146 Remote Similarity NPD5223 Approved
0.6136 Remote Similarity NPD6098 Approved
0.6129 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6111 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6105 Remote Similarity NPD5696 Approved
0.6087 Remote Similarity NPD7631 Approved
0.6082 Remote Similarity NPD5225 Approved
0.6082 Remote Similarity NPD4633 Approved
0.6082 Remote Similarity NPD5224 Approved
0.6082 Remote Similarity NPD5211 Phase 2
0.6082 Remote Similarity NPD5226 Approved
0.6081 Remote Similarity NPD4191 Approved
0.6081 Remote Similarity NPD4193 Approved
0.6081 Remote Similarity NPD4194 Approved
0.6081 Remote Similarity NPD4192 Approved
0.6064 Remote Similarity NPD7732 Phase 3
0.6044 Remote Similarity NPD4096 Approved
0.6042 Remote Similarity NPD4700 Approved
0.6032 Remote Similarity NPD1799 Clinical (unspecified phase)
0.6023 Remote Similarity NPD1696 Phase 3
0.6022 Remote Similarity NPD6001 Approved
0.602 Remote Similarity NPD5174 Approved
0.602 Remote Similarity NPD5175 Approved
0.6 Remote Similarity NPD3495 Discontinued
0.5978 Remote Similarity NPD7609 Phase 3
0.596 Remote Similarity NPD5141 Approved
0.593 Remote Similarity NPD4139 Approved
0.593 Remote Similarity NPD4692 Approved
0.5921 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5915 Remote Similarity NPD4627 Clinical (unspecified phase)
0.5914 Remote Similarity NPD5133 Approved
0.5904 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5895 Remote Similarity NPD7614 Phase 1
0.5889 Remote Similarity NPD650 Approved
0.5876 Remote Similarity NPD6404 Discontinued
0.5859 Remote Similarity NPD4754 Approved
0.5844 Remote Similarity NPD7341 Phase 2
0.5842 Remote Similarity NPD5697 Approved
0.5833 Remote Similarity NPD4219 Approved
0.5824 Remote Similarity NPD4518 Approved
0.5789 Remote Similarity NPD5654 Approved
0.5784 Remote Similarity NPD4730 Approved
0.5784 Remote Similarity NPD6881 Approved
0.5784 Remote Similarity NPD6899 Approved
0.5784 Remote Similarity NPD6011 Approved
0.5784 Remote Similarity NPD4729 Approved
0.5784 Remote Similarity NPD5168 Approved
0.5784 Remote Similarity NPD5128 Approved
0.5783 Remote Similarity NPD7339 Approved
0.5783 Remote Similarity NPD6942 Approved
0.5769 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5769 Remote Similarity NPD6650 Approved
0.5769 Remote Similarity NPD6649 Approved
0.5758 Remote Similarity NPD5091 Approved
0.5743 Remote Similarity NPD4767 Approved
0.5743 Remote Similarity NPD4768 Approved
0.5743 Remote Similarity NPD6008 Approved
0.5743 Remote Similarity NPD5739 Approved
0.5743 Remote Similarity NPD6675 Approved
0.5743 Remote Similarity NPD6402 Approved
0.5743 Remote Similarity NPD7128 Approved
0.5728 Remote Similarity NPD6014 Approved
0.5728 Remote Similarity NPD6013 Approved
0.5728 Remote Similarity NPD6372 Approved
0.5728 Remote Similarity NPD6012 Approved
0.5728 Remote Similarity NPD6373 Approved
0.5698 Remote Similarity NPD7645 Phase 2
0.5686 Remote Similarity NPD5701 Approved
0.5686 Remote Similarity NPD6412 Phase 2
0.5673 Remote Similarity NPD5251 Approved
0.5673 Remote Similarity NPD6883 Approved
0.5673 Remote Similarity NPD5134 Clinical (unspecified phase)
0.5673 Remote Similarity NPD5169 Approved
0.5673 Remote Similarity NPD7290 Approved
0.5673 Remote Similarity NPD5249 Phase 3
0.5673 Remote Similarity NPD7102 Approved
0.5673 Remote Similarity NPD4634 Approved
0.5673 Remote Similarity NPD5248 Approved
0.5673 Remote Similarity NPD5247 Approved
0.5673 Remote Similarity NPD5135 Approved
0.5673 Remote Similarity NPD5250 Approved
0.567 Remote Similarity NPD5959 Approved
0.5667 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5638 Remote Similarity NPD6411 Approved
0.5631 Remote Similarity NPD7320 Approved
0.5619 Remote Similarity NPD8130 Phase 1
0.5619 Remote Similarity NPD5216 Approved
0.5619 Remote Similarity NPD5127 Approved
0.5619 Remote Similarity NPD6869 Approved
0.5619 Remote Similarity NPD6847 Approved
0.5619 Remote Similarity NPD5215 Approved
0.5619 Remote Similarity NPD5217 Approved
0.5619 Remote Similarity NPD6617 Approved
0.5612 Remote Similarity NPD7638 Approved
0.561 Remote Similarity NPD4243 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