Natural Product: NPC326283

Natural Product ID:  NPC326283
Common Name:   Panthenol
IUPAC Name:   2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Synonyms:   Panthenol
Molecular Formula:   C9H19NO4
Standard InCHIKey:  SNPLKNRPJHDVJA-UHFFFAOYSA-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)
Canonical SMILES:  OCCCN=C(C(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
NPO22796 Cyperus rotundus Species Cyperaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Potency = 5623.4 nM PubChem BioAssay data set
NPT65 Cell Line HepG2 Homo sapiens Potency 125.9 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 112.2 nM PubChem BioAssay data set
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency 16360.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3890 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 38570.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 76958.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 44668.4 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 NPC326283 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 NPC321394
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 NPC326283 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   4678
ChEMBL   CHEMBL1371937
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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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs