Natural Product: NPC236761

Natural Product ID:  NPC236761
Common Name:   1,3-Propanediol
IUPAC Name:   propane-1,3-diol
Synonyms:   1,3-Propanediol
Molecular Formula:   C3H8O2
Standard InCHIKey:  YPFDHNVEDLHUCE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
Canonical SMILES:  OCCCO
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO29553 Hordei fructus germinatus NA NA NA TCMSP*
NPO21963 Hypericum japonicum Species Hypericaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 40333.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 81189.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 80476.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 25674.5 nM PubChem BioAssay data set

  Similar Natural Products 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 NPC236761 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8421 Intermediate Similarity NPC311000
0.8182 Intermediate Similarity NPC157340
0.8182 Intermediate Similarity NPC94144
0.8182 Intermediate Similarity NPC87529
0.8095 Intermediate Similarity NPC219266
0.7826 Intermediate Similarity NPC88887
0.7619 Intermediate Similarity NPC294703
0.7391 Intermediate Similarity NPC199270
0.7391 Intermediate Similarity NPC114270
0.7273 Intermediate Similarity NPC299484
0.7273 Intermediate Similarity NPC110344
0.7273 Intermediate Similarity NPC88839
0.72 Intermediate Similarity NPC320326
0.7143 Intermediate Similarity NPC163707
0.7083 Intermediate Similarity NPC213764
0.7083 Intermediate Similarity NPC140389
0.7083 Intermediate Similarity NPC82694
0.7 Intermediate Similarity NPC149567
0.6957 Remote Similarity NPC52403
0.6957 Remote Similarity NPC39977
0.6923 Remote Similarity NPC33415
0.6923 Remote Similarity NPC301586
0.6842 Remote Similarity NPC2724
0.6667 Remote Similarity NPC245688
0.6667 Remote Similarity NPC34153
0.6667 Remote Similarity NPC256186
0.6667 Remote Similarity NPC23071
0.64 Remote Similarity NPC275462
0.64 Remote Similarity NPC304786
0.64 Remote Similarity NPC190797
0.64 Remote Similarity NPC232554
0.6207 Remote Similarity NPC321170
0.6207 Remote Similarity NPC187058
0.6207 Remote Similarity NPC313303
0.6207 Remote Similarity NPC127074
0.6207 Remote Similarity NPC197207
0.6207 Remote Similarity NPC31433
0.6207 Remote Similarity NPC182541
0.6207 Remote Similarity NPC266566
0.6207 Remote Similarity NPC149070
0.6154 Remote Similarity NPC252154
0.6154 Remote Similarity NPC560
0.6154 Remote Similarity NPC128335
0.6071 Remote Similarity NPC327718
0.6071 Remote Similarity NPC270334
0.6 Remote Similarity NPC237965
0.6 Remote Similarity NPC318912
0.5926 Remote Similarity NPC39869
0.5926 Remote Similarity NPC276332
0.5926 Remote Similarity NPC272307
0.5926 Remote Similarity NPC324353
0.5862 Remote Similarity NPC198126
0.5714 Remote Similarity NPC159845
0.5714 Remote Similarity NPC325345
0.5714 Remote Similarity NPC238135
0.5714 Remote Similarity NPC52362
0.5714 Remote Similarity NPC279895
0.5714 Remote Similarity NPC261397
0.5667 Remote Similarity NPC317060
0.5625 Remote Similarity NPC66052
0.5625 Remote Similarity NPC86412
0.5625 Remote Similarity NPC168052
0.5625 Remote Similarity NPC250870
0.5625 Remote Similarity NPC192065
0.5625 Remote Similarity NPC325034
0.5625 Remote Similarity NPC293908
0.5625 Remote Similarity NPC191084

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC236761 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
0.8421 Intermediate Similarity NPD8223 Approved
0.8182 Intermediate Similarity NPD8226 Approved
0.7391 Intermediate Similarity NPD8225 Phase 3
0.7143 Intermediate Similarity NPD8224 Approved
0.7083 Intermediate Similarity NPD8207 Approved
0.7 Intermediate Similarity NPD7374 Approved
0.6923 Remote Similarity NPD8549 Clinical (unspecified phase)
0.64 Remote Similarity NPD8231 Approved
0.6207 Remote Similarity NPD8557 Approved
0.6207 Remote Similarity NPD8558 Approved
0.6207 Remote Similarity NPD8814 Phase 3
0.6207 Remote Similarity NPD8237 Approved
0.5862 Remote Similarity NPD8236 Phase 1
0.5862 Remote Similarity NPD8234 Approved
0.5862 Remote Similarity NPD8618 Approved
0.5862 Remote Similarity NPD8235 Approved
0.5833 Remote Similarity NPD8196 Approved
0.5714 Remote Similarity NPD8988 Clinical (unspecified phase)
0.5625 Remote Similarity NPD9053 Approved
0.5625 Remote Similarity NPD9051 Approved
0.5625 Remote Similarity NPD9112 Discontinued
0.5625 Remote Similarity NPD9052 Approved

Structure

External Identifiers

PubChem CID   10442
ChEMBL   CHEMBL379652
ZINC  

Physicochemical Properties

Molecular Weight:  76.05
ALogP:  -1.1854
MLogP:  1.57
XLogP:  -0.85
# Rotatable Bonds:  4
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  5

Download Data

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Similar NPs/Drugs