Natural Product: NPC321394

Natural Product ID:  NPC321394
Common Name:   Dexpanthenol
IUPAC Name:   (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Synonyms:   (+)-Panthenol; D-PANTHENOL; D-Panthenol 50; D-Pantothenyl Alcohol; Dexpanthenol; Ilopan; Motilyn; Pantothenol
Molecular Formula:   C9H19NO4
Standard InCHIKey:  SNPLKNRPJHDVJA-ZETCQYMHSA-N
Standard InCHI:  InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
Canonical SMILES:  OCCCN=C([C@@H](C(CO)(C)C)O)O
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
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[12097436]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified AC50 2511.9 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 NPC321394 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 NPC326283
0.8679 High Similarity NPC328447
0.6885 Remote Similarity NPC145627
0.6875 Remote Similarity NPC195165
0.6727 Remote Similarity NPC224624
0.6567 Remote Similarity NPC477200
0.6406 Remote Similarity NPC41429
0.6207 Remote Similarity NPC137327
0.6061 Remote Similarity NPC474402
0.5968 Remote Similarity NPC472578
0.5942 Remote Similarity NPC476285
0.5942 Remote Similarity NPC476291
0.5893 Remote Similarity NPC81384
0.5893 Remote Similarity NPC319709
0.5893 Remote Similarity NPC289484
0.5873 Remote Similarity NPC473599
0.5833 Remote Similarity NPC270041
0.5797 Remote Similarity NPC193280
0.5797 Remote Similarity NPC314273
0.5753 Remote Similarity NPC217095
0.5753 Remote Similarity NPC264417
0.569 Remote Similarity NPC80350
0.5652 Remote Similarity NPC301586
0.5652 Remote Similarity NPC33415
0.5616 Remote Similarity NPC472595

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC321394 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
1.0 High Similarity NPD9677 Phase 3
1.0 High Similarity NPD9678 Approved
0.8679 High Similarity NPD9661 Approved
0.807 Intermediate Similarity NPD5375 Phase 3
0.75 Intermediate Similarity NPD1831 Phase 3
0.6232 Remote Similarity NPD3187 Discontinued
0.6 Remote Similarity NPD1152 Phase 2
0.6 Remote Similarity NPD1830 Clinical (unspecified phase)
0.5893 Remote Similarity NPD9463 Phase 3
0.5893 Remote Similarity NPD3211 Approved
0.5893 Remote Similarity NPD9462 Approved
0.5862 Remote Similarity NPD903 Approved
0.5753 Remote Similarity NPD1453 Phase 1
0.5676 Remote Similarity NPD2689 Clinical (unspecified phase)
0.5672 Remote Similarity NPD277 Approved
0.5652 Remote Similarity NPD8549 Clinical (unspecified phase)
0.5636 Remote Similarity NPD9400 Approved
0.5636 Remote Similarity NPD9399 Approved
0.5614 Remote Similarity NPD379 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   131204
ChEMBL   CHEMBL1200979
ZINC  

Physicochemical Properties

Molecular Weight:  205.13
ALogP:  -1.1828
MLogP:  1.9
XLogP:  -0.816
# Rotatable Bonds:  12
Polar Surface Area:  93.28
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  0
# Heavy Atoms:  14

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs