Structure

Physi-Chem Properties

Molecular Weight:  141.12
Volume:  149.598
LogP:  -0.115
LogD:  0.181
LogS:  0.005
# Rotatable Bonds:  0
TPSA:  23.47
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  2

MedChem Properties

QED Drug-Likeness Score:  0.534
Synthetic Accessibility Score:  3.997
Fsp3:  1.0
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.891
MDCK Permeability:  3.84871891583316e-05
Pgp-inhibitor:  0.001
Pgp-substrate:  0.997
Human Intestinal Absorption (HIA):  0.01
20% Bioavailability (F20%):  0.003
30% Bioavailability (F30%):  0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.366
Plasma Protein Binding (PPB):  18.745014190673828%
Volume Distribution (VD):  2.223
Pgp-substrate:  80.78500366210938%

ADMET: Metabolism

CYP1A2-inhibitor:  0.025
CYP1A2-substrate:  0.11
CYP2C19-inhibitor:  0.023
CYP2C19-substrate:  0.925
CYP2C9-inhibitor:  0.003
CYP2C9-substrate:  0.113
CYP2D6-inhibitor:  0.048
CYP2D6-substrate:  0.854
CYP3A4-inhibitor:  0.002
CYP3A4-substrate:  0.482

ADMET: Excretion

Clearance (CL):  9.01
Half-life (T1/2):  0.481

ADMET: Toxicity

hERG Blockers:  0.053
Human Hepatotoxicity (H-HT):  0.92
Drug-inuced Liver Injury (DILI):  0.054
AMES Toxicity:  0.137
Rat Oral Acute Toxicity:  0.014
Maximum Recommended Daily Dose:  0.979
Skin Sensitization:  0.944
Carcinogencity:  0.673
Eye Corrosion:  0.945
Eye Irritation:  0.85
Respiratory Toxicity:  0.948

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  Natural Product: NPC277072

Natural Product ID:  NPC277072
Common Name*:   Pseudotropine
IUPAC Name:   n.a.
Synonyms:   Rel-Tropine
Standard InCHIKey:  CYHOMWAPJJPNMW-RNLVFQAGSA-N
Standard InCHI:  InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-
SMILES:  O[C@@H]1C[C@H]2CC[C@@H](C1)N2C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1235490
PubChem CID:   NA
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000279] Alkaloids and derivatives
      • [CHEMONTID:0000492] Tropane alkaloids

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1172/JCI16309]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1371/journal.pone.0115359]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[10557354]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11034610]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11419736]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11530998]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1175644]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12391014]
NPO16999 Paeonia emodi Species Paeoniaceae Eukaryota n.a. root n.a. PMID[12612406]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12812989]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12840027]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12878451]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15084647]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1521032]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15230696]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15314235]
NPO16333 Chenopodium album Species Chenopodiaceae Eukaryota n.a. n.a. n.a. PMID[15387648]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16112079]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16770722]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1687010]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17116739]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17190852]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17875433]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18311922]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18544912]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18799520]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19425150]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19961175]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20506249]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20601097]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. bile n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. faeces n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. urine n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20876113]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[21798258]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[2268561]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[22711758]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23315938]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23717534]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23752203]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23810710]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23811455]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23868375]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23919613]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24101735]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24399466]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24494566]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24558969]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24816727]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25114169]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25181601]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25293588]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25644343]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[26236990]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[27471436]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[3179836]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[347637]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[4696527]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[5432584]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6121420]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6780563]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8600370]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8987136]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9192820]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9800648]
NPO16333 Chenopodium album Species Chenopodiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO16333 Chenopodium album Species Chenopodiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO16333 Chenopodium album Species Chenopodiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO16333 Chenopodium album Species Chenopodiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO16999 Paeonia emodi Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16333 Chenopodium album Species Chenopodiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13054 Rhamnus davurica Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26212 Fagopyrum tataricum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO16333 Chenopodium album Species Chenopodiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26212 Fagopyrum tataricum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13054 Rhamnus davurica Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16999 Paeonia emodi Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13054 Rhamnus davurica Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26452 Dermophis mexicanus Species Dermophiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10096 Streptomyces flaveolus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO8689 Datura suaveolens Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25950 Pinus apacheca Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25770 Dioncophyllum thollonii Species Dioncophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14011 Sargassum yezoense Species Sargassaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28346 Phacelia minor Species Hydrophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16093 Achillea atrata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13602 Lavandula multifida Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16999 Paeonia emodi Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13054 Rhamnus davurica Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17634 Lycopodium carinatum Species Lycopodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14522 Uvaria cuneifolia Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25348 Metapochonia suchlasporia Species Clavicipitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26320 Acer palmatum Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16333 Chenopodium album Species Chenopodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26107 Montanoa speciosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26212 Fagopyrum tataricum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13345 Dendrobium farmerii Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26407 Deguelia rufescens Species Fabaceae 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
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Inhibition = 1.27 % PMID[489673]
NPT67 Individual Protein Cholinesterase Equus caballus Inhibition = -9.24 % PMID[489673]

☑ 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 NPC277072 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 NPC178263
0.8333 Intermediate Similarity NPC471423
0.8333 Intermediate Similarity NPC471442
0.8036 Intermediate Similarity NPC471443
0.8036 Intermediate Similarity NPC471605
0.8 Intermediate Similarity NPC233034
0.7759 Intermediate Similarity NPC471421
0.7759 Intermediate Similarity NPC233364
0.7759 Intermediate Similarity NPC319991
0.7619 Intermediate Similarity NPC171850
0.7619 Intermediate Similarity NPC34291
0.7619 Intermediate Similarity NPC126664
0.7541 Intermediate Similarity NPC471419
0.7541 Intermediate Similarity NPC163134
0.7188 Intermediate Similarity NPC59221
0.7167 Intermediate Similarity NPC170172
0.7077 Intermediate Similarity NPC306763
0.7077 Intermediate Similarity NPC74555
0.7077 Intermediate Similarity NPC266242
0.7077 Intermediate Similarity NPC254617
0.7031 Intermediate Similarity NPC294883
0.7031 Intermediate Similarity NPC12514
0.697 Remote Similarity NPC475715
0.697 Remote Similarity NPC473419
0.697 Remote Similarity NPC475127
0.6935 Remote Similarity NPC112398
0.6923 Remote Similarity NPC184150
0.6923 Remote Similarity NPC141156
0.6875 Remote Similarity NPC474928
0.6866 Remote Similarity NPC115800
0.6866 Remote Similarity NPC163538
0.6818 Remote Similarity NPC474469
0.678 Remote Similarity NPC275727
0.6769 Remote Similarity NPC303798
0.6769 Remote Similarity NPC286851
0.6765 Remote Similarity NPC255535
0.6765 Remote Similarity NPC299603
0.6765 Remote Similarity NPC137554
0.6765 Remote Similarity NPC285014
0.6765 Remote Similarity NPC28959
0.6721 Remote Similarity NPC204709
0.6716 Remote Similarity NPC268922
0.6667 Remote Similarity NPC474014
0.6667 Remote Similarity NPC30126
0.6667 Remote Similarity NPC57846
0.6618 Remote Similarity NPC473710
0.6618 Remote Similarity NPC475694
0.6615 Remote Similarity NPC471780
0.6615 Remote Similarity NPC223386
0.6615 Remote Similarity NPC142290
0.6615 Remote Similarity NPC198341
0.6615 Remote Similarity NPC75435
0.6615 Remote Similarity NPC471892
0.6615 Remote Similarity NPC472609
0.6613 Remote Similarity NPC76726
0.6613 Remote Similarity NPC290106
0.6613 Remote Similarity NPC193593
0.6613 Remote Similarity NPC143809
0.661 Remote Similarity NPC272396
0.6607 Remote Similarity NPC121062
0.6607 Remote Similarity NPC96966
0.6607 Remote Similarity NPC29222
0.6567 Remote Similarity NPC471418
0.6522 Remote Similarity NPC476696
0.6522 Remote Similarity NPC476694
0.6522 Remote Similarity NPC476695
0.6515 Remote Similarity NPC473952
0.6515 Remote Similarity NPC69798
0.6515 Remote Similarity NPC101746
0.6515 Remote Similarity NPC116377
0.6515 Remote Similarity NPC77191
0.6406 Remote Similarity NPC8087
0.6406 Remote Similarity NPC62507
0.6346 Remote Similarity NPC471440
0.6346 Remote Similarity NPC471575
0.6333 Remote Similarity NPC270041
0.6308 Remote Similarity NPC69669
0.6308 Remote Similarity NPC306462
0.6308 Remote Similarity NPC218150
0.6308 Remote Similarity NPC150680
0.6308 Remote Similarity NPC2432
0.6308 Remote Similarity NPC22774
0.629 Remote Similarity NPC65832
0.629 Remote Similarity NPC311668
0.629 Remote Similarity NPC10262
0.6286 Remote Similarity NPC306973
0.6282 Remote Similarity NPC277918
0.6232 Remote Similarity NPC23721
0.6197 Remote Similarity NPC474468
0.6167 Remote Similarity NPC474322
0.6167 Remote Similarity NPC123814
0.6133 Remote Similarity NPC150557
0.6119 Remote Similarity NPC160661
0.6061 Remote Similarity NPC17455
0.6032 Remote Similarity NPC8979
0.6032 Remote Similarity NPC293551
0.6029 Remote Similarity NPC315980
0.6 Remote Similarity NPC233108
0.5974 Remote Similarity NPC471420
0.5972 Remote Similarity NPC29326
0.5968 Remote Similarity NPC471917
0.5946 Remote Similarity NPC477002
0.5921 Remote Similarity NPC473971
0.5921 Remote Similarity NPC475363
0.5921 Remote Similarity NPC473972
0.589 Remote Similarity NPC126186
0.5857 Remote Similarity NPC107224
0.5823 Remote Similarity NPC165119
0.5821 Remote Similarity NPC145627
0.5811 Remote Similarity NPC470992
0.5811 Remote Similarity NPC470993
0.5735 Remote Similarity NPC57420
0.5692 Remote Similarity NPC168308
0.5692 Remote Similarity NPC302569
0.5676 Remote Similarity NPC26932
0.5641 Remote Similarity NPC83248
0.5641 Remote Similarity NPC100204
0.561 Remote Similarity NPC469363
0.5606 Remote Similarity NPC216415
0.5606 Remote Similarity NPC476537

  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 NPC277072 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
0.8 Intermediate Similarity NPD9440 Discontinued
0.7619 Intermediate Similarity NPD9443 Clinical (unspecified phase)
0.7213 Intermediate Similarity NPD393 Approved
0.7049 Intermediate Similarity NPD9455 Approved
0.6818 Remote Similarity NPD9444 Discontinued
0.6618 Remote Similarity NPD2694 Approved
0.6618 Remote Similarity NPD2695 Approved
0.6618 Remote Similarity NPD2697 Approved
0.6618 Remote Similarity NPD2696 Approved
0.6557 Remote Similarity NPD6439 Phase 3
0.6447 Remote Similarity NPD883 Phase 2
0.6447 Remote Similarity NPD882 Phase 2
0.6441 Remote Similarity NPD9668 Phase 2
0.6379 Remote Similarity NPD3214 Discontinued
0.6308 Remote Similarity NPD9026 Phase 2
0.6308 Remote Similarity NPD9028 Phase 2
0.6308 Remote Similarity NPD9029 Phase 3
0.6308 Remote Similarity NPD9027 Phase 3
0.6167 Remote Similarity NPD3215 Phase 1
0.5942 Remote Similarity NPD616 Clinical (unspecified phase)
0.5873 Remote Similarity NPD6706 Discontinued
0.5679 Remote Similarity NPD9401 Discovery
0.5652 Remote Similarity NPD4272 Discontinued

  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