NP-MRD: Showing NP-Card for (+)-Asarinin (NP0341774)

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Record Information

Version

2.0

Created at

2024-09-12 10:48:07 UTC

Updated at

2024-09-12 10:48:07 UTC

NP-MRD ID

NP0341774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Asarinin

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652307301920062D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307301920062D          

 30 35  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0341774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(OC[C@@]2([H])[C@]([H])(OC[C@@]12[H])C1=CC2=C(OCO2)C=C1)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m1/s1

> <INCHI_KEY>
PEYUIKBAABKQKQ-FQZPYLGXSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.358

> <EXACT_MASS>
354.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.497408731676934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S,3aS,4R,6aS)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <JCHEM_LOGP>
2.446699657333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7750497381707224

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
89.7458

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,3aS,4R,6aS)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0      13.966  -2.972   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.300  -3.742   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.300  -0.662   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.455  -2.622   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.965   1.190   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.003  -2.202   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.966  -1.432   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.225  -1.288   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.195  -0.144   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.633  -2.972   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.633  -1.432   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.632  -0.662   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.471   0.870   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.949  -2.302   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.098  -3.448   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.098  -0.956   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0      12.256  -2.432   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       9.164   1.001   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      13.924   0.177   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       7.497  -1.609   0.000  0.00  0.00           H+0
CONECT    1    3   11                                                       
CONECT    2    4   12                                                       
CONECT    3    1   15                                                       
CONECT    4    2   16                                                       
CONECT    5   11   17                                                       
CONECT    6   12   18                                                       
CONECT    7   13   22                                                       
CONECT    8   14   21                                                       
CONECT    9   23   25                                                       
CONECT   10   24   26                                                       
CONECT   11    1    5   19                                                  
CONECT   12    2    6   20                                                  
CONECT   13    7   14   19   27                                             
CONECT   14    8   13   20   28                                             
CONECT   15    3   17   23                                                  
CONECT   16    4   18   24                                                  
CONECT   17    5   15   25                                                  
CONECT   18    6   16   26                                                  
CONECT   19   11   13   21   29                                             
CONECT   20   12   14   22   30                                             
CONECT   21    8   19                                                       
CONECT   22    7   20                                                       
CONECT   23    9   15                                                       
CONECT   24   10   16                                                       
CONECT   25    9   17                                                       
CONECT   26   10   18                                                       
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

View in JSmol

Synonyms

Value	Source
Asarinin	MeSH
Sesamin	MeSH
Epi-sesamin	MeSH
Episesamin	MeSH
Sesamin, (1R-(1alpha,3aalpha,4beta,6aalpha))-isomer	MeSH
Sesamin, (1R-(1alpha,3aalpha,4alpha,6aalpha))-isomer	MeSH

Chemical Formula

C₂₀H₁₈O₆

Average Mass

354.3580 Da

Monoisotopic Mass

354.11034 Da

IUPAC Name

5-[(1S,3aS,4R,6aS)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

Traditional Name

5-[(1S,3aS,4R,6aS)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

CAS Registry Number

Not Available

SMILES

[H][C@]1(OC[C@@]2([H])[C@]([H])(OC[C@@]12[H])C1=CC2=C(OCO2)C=C1)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m1/s1

InChI Key

PEYUIKBAABKQKQ-FQZPYLGXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Benzodioxole
Furofuran
Benzenoid
Oxolane
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.45	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.75 m³·mol⁻¹	ChemAxon
Polarizability	36.5 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000867

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11869417

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Asarinin (NP0341774)

MOL for NP0341774 ((+)-Asarinin)

3D MOL for NP0341774 ((+)-Asarinin)

3D SDF for NP0341774 ((+)-Asarinin)

3D-SDF for NP0341774 ((+)-Asarinin)

PDB for NP0341774 ((+)-Asarinin)

3D PDB for NP0341774 ((+)-Asarinin)

SMILES for NP0341774 ((+)-Asarinin)

INCHI for NP0341774 ((+)-Asarinin)

Structure for NP0341774 ((+)-Asarinin)

3D Structure for NP0341774 ((+)-Asarinin)