NP-MRD: Showing NP-Card for 2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate (NP0152292)

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Record Information

Version

2.0

Created at

2022-09-02 08:44:01 UTC

Updated at

2022-09-02 08:44:01 UTC

NP-MRD ID

NP0152292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate

Description

2,3-Bis[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxybutyl dodecanoate belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. 2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate is found in Virola surinamensis. Based on a literature review very few articles have been published on 2,3-bis[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxybutyl dodecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210442D          

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M  END

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M  END


  Mrv1652309022210442D          

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    6.7078  -13.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433  -12.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438   -9.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1287   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438   -8.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OCC(CC1=CC=C2OCOC2=C1)C(CO)CC1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O7/c1-2-3-4-5-6-7-8-9-10-11-32(34)35-21-27(17-25-13-15-29-31(19-25)39-23-37-29)26(20-33)16-24-12-14-28-30(18-24)38-22-36-28/h12-15,18-19,26-27,33H,2-11,16-17,20-23H2,1H3

> <INCHI_KEY>
MBAGHHAUDOZZNS-UHFFFAOYSA-N

> <FORMULA>
C32H44O7

> <MOLECULAR_WEIGHT>
540.697

> <EXACT_MASS>
540.308703757

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.09997864843664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-bis[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxybutyl dodecanoate

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
7.644580435000002

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.447125944391711

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603227111923065

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
149.12

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.990 -24.606   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.521 -24.767   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.148 -23.360   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.669 -15.400   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.135 -18.186   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.040 -16.940   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.135 -15.694   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   16   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
2,3-Bis[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxybutyl dodecanoic acid	Generator

Chemical Formula

C₃₂H₄₄O₇

Average Mass

540.6970 Da

Monoisotopic Mass

540.30870 Da

IUPAC Name

2,3-bis[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxybutyl dodecanoate

Traditional Name

2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OCC(CC1=CC=C2OCOC2=C1)C(CO)CC1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C32H44O7/c1-2-3-4-5-6-7-8-9-10-11-32(34)35-21-27(17-25-13-15-29-31(19-25)39-23-37-29)26(20-33)16-24-12-14-28-30(18-24)38-22-36-28/h12-15,18-19,26-27,33H,2-11,16-17,20-23H2,1H3

InChI Key

MBAGHHAUDOZZNS-UHFFFAOYSA-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

Species Name	Source	Reference
Virola surinamensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Benzodioxole
Fatty acid ester
Fatty acyl
Benzenoid
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
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	6.87	ALOGPS
logP	7.64	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	15.45	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	149.12 m³·mol⁻¹	ChemAxon
Polarizability	63.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

163008832

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate (NP0152292)

MOL for NP0152292 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate)

3D MOL for NP0152292 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate)

3D SDF for NP0152292 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate)

3D-SDF for NP0152292 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate)

PDB for NP0152292 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate)

3D PDB for NP0152292 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate)

SMILES for NP0152292 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate)

INCHI for NP0152292 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate)

Structure for NP0152292 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate)

3D Structure for NP0152292 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl dodecanoate)