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Showing NP-Card for Samin (NP0338184)

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Record Information
Version2.0
Created at2024-09-11 14:14:12 UTC
Updated at2024-09-11 14:14:13 UTC
NP-MRD IDNP0338184
Secondary Accession NumbersNone
Natural Product Identification
Common NameSamin
Description Samin was first documented in 2019 (PMID: 31316384). Based on a literature review a small amount of articles have been published on Samin (PMID: 32396352) (PMID: 38341526) (PMID: 36558136) (PMID: 30618297).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338184 (Samin)


  Mrv2104 05262316462D          

 18 21  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817   -0.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
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3D MOL for NP0338184 (Samin)

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3D SDF for NP0338184 (Samin)

  Mrv2104 05262316462D          

 18 21  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817   -0.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OCC2C1COC2C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2

> <INCHI_KEY>
DRUQKRWRXOUEGS-UHFFFAOYNA-N

> <FORMULA>
C13H14O5

> <MOLECULAR_WEIGHT>
250.25

> <EXACT_MASS>
250.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.969229600944963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-ol

> <JCHEM_LOGP>
0.7801737516666671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.099139401500098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.880740546830354

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
60.519200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338184 (Samin)
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PDB for NP0338184 (Samin)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.965   1.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.455  -2.622   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.195  -0.144   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.225  -1.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.632  -0.662   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.966  -1.432   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.949  -2.302   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      12.471   0.870   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1   10                                                       
CONECT    3    7   11                                                       
CONECT    4    8   16                                                       
CONECT    5    9   15                                                       
CONECT    6   17   18                                                       
CONECT    7    1    3   12                                                  
CONECT    8    4    9   12                                                  
CONECT    9    5    8   13                                                  
CONECT   10    2   11   17                                                  
CONECT   11    3   10   18                                                  
CONECT   12    7    8   15                                                  
CONECT   13    9   14   16                                                  
CONECT   14   13                                                            
CONECT   15    5   12                                                       
CONECT   16    4   13                                                       
CONECT   17    6   10                                                       
CONECT   18    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END

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3D PDB for NP0338184 (Samin)
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SMILES for NP0338184 (Samin)
OC1OCC2C1COC2C1=CC2=C(OCO2)C=C1
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INCHI for NP0338184 (Samin)
InChI=1/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H14O5
Average Mass250.2500 Da
Monoisotopic Mass250.08412 Da
IUPAC Name4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-ol
Traditional Name4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-ol
CAS Registry NumberNot Available
SMILES
OC1OCC2C1COC2C1=CC2=C(OCO2)C=C1
InChI Identifier
InChI=1/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2
InChI KeyDRUQKRWRXOUEGS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.78ChemAxon
pKa (Strongest Acidic)12.1ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.15 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.52 m³·mol⁻¹ChemAxon
Polarizability24.97 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSamin  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Tsai HY, Lee WJ, Chu IH, Hung WC, Su NW: Formation of Samin Diastereomers by Acid-Catalyzed Transformation of Sesamolin with Hydrogen Peroxide. J Agric Food Chem. 2020 Jun 10;68(23):6430-6438. doi: 10.1021/acs.jafc.0c01616.  Epub 2020 May 27. [PubMed:32396352  ] 
  2. ForouzeshFar P, Safaei AA, Ghaderi F, Hashemikamangar SS: Dental Caries diagnosis from bitewing images using convolutional neural networks. BMC Oral Health. 2024 Feb 10;24(1):211. doi: 10.1186/s12903-024-03973-9. [PubMed:38341526  ] 
  3. Worawalai W, Surachaitanawat N, Khongchai P, Vchirawongkwin V, Aree T, Phuwapraisirisan P: Thioether and Ether Furofuran Lignans: Semisynthesis, Reaction Mechanism, and Inhibitory Effect against alpha-Glucosidase and Free Radicals. Molecules. 2022 Dec 17;27(24):9001. doi: 10.3390/molecules27249001. [PubMed:36558136  ] 
  4. Michailidis D, Angelis A, Aligiannis N, Mitakou S, Skaltsounis L: Recovery of Sesamin, Sesamolin, and Minor Lignans From Sesame Oil Using Solid Support-Free Liquid-Liquid Extraction and Chromatography Techniques and Evaluation of Their Enzymatic Inhibition Properties. Front Pharmacol. 2019 Jun 28;10:723. doi: 10.3389/fphar.2019.00723. eCollection  2019. [PubMed:31316384  ] 
  5. Worawalai W, Phuwapraisirisan P: Samin-derived flavonolignans, a new series of antidiabetic agents having dual inhibition against alpha-glucosidase and free radicals. Nat Prod Res. 2020 Nov;34(22):3169-3175. doi: 10.1080/14786419.2018.1553169. Epub  2019 Jan 8. [PubMed:30618297  ]