NP-MRD: Showing NP-Card for (1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate (NP0329794)

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Record Information

Version

2.0

Created at

2022-09-12 14:31:53 UTC

Updated at

2022-09-12 14:31:53 UTC

NP-MRD ID

NP0329794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate

Description

(1R,2S)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. (1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate is found in Thapsia transtagana. Based on a literature review very few articles have been published on (1R,2S)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122216312D          

 36 37  0  0  1  0            999 V2000
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M  END

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  Mrv1652309122216312D          

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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  5 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC2=C1OCO2)[C@@H](OC(=O)C=C(C)C)[C@H](C)OC(=O)C(C)(O)C(C)OC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O10/c1-14(2)9-21(27)35-17(6)26(7,30)25(29)34-16(5)23(36-22(28)10-15(3)4)18-11-19(31-8)24-20(12-18)32-13-33-24/h10-12,14,16-17,23,30H,9,13H2,1-8H3/t16-,17?,23-,26?/m0/s1

> <INCHI_KEY>
UJFYZHQLKUOKLR-FZRQRWPGSA-N

> <FORMULA>
C26H36O10

> <MOLECULAR_WEIGHT>
508.564

> <EXACT_MASS>
508.230847359

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.47718379391445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate

> <JCHEM_LOGP>
4.386767919666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.640131437230078

> <JCHEM_PKA_STRONGEST_BASIC>
-4.268406509355564

> <JCHEM_POLAR_SURFACE_AREA>
126.82000000000002

> <JCHEM_REFRACTIVITY>
128.1914

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.105   3.286   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.565   5.954   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.320  10.746   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.852  10.907   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.478   9.500   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    5   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32    3   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₆H₃₆O₁₀

Average Mass

508.5640 Da

Monoisotopic Mass

508.23085 Da

IUPAC Name

(1R,2S)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate

Traditional Name

(1R,2S)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC2=C1OCO2)[C@@H](OC(=O)C=C(C)C)[C@H](C)OC(=O)C(C)(O)C(C)OC(=O)CC(C)C

InChI Identifier

InChI=1S/C26H36O10/c1-14(2)9-21(27)35-17(6)26(7,30)25(29)34-16(5)23(36-22(28)10-15(3)4)18-11-19(31-8)24-20(12-18)32-13-33-24/h10-12,14,16-17,23,30H,9,13H2,1-8H3/t16-,17?,23-,26?/m0/s1

InChI Key

UJFYZHQLKUOKLR-FZRQRWPGSA-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
Thapsia transtagana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Benzodioxole
Anisole
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	4.39	ChemAxon
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	126.82 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	128.19 m³·mol⁻¹	ChemAxon
Polarizability	53.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

162943627

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate (NP0329794)

MOL for NP0329794 ((1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate)

3D MOL for NP0329794 ((1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate)

3D SDF for NP0329794 ((1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate)

3D-SDF for NP0329794 ((1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate)

PDB for NP0329794 ((1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate)

3D PDB for NP0329794 ((1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate)

SMILES for NP0329794 ((1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate)

INCHI for NP0329794 ((1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate)

Structure for NP0329794 ((1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate)

3D Structure for NP0329794 ((1r,2s)-2-({2-hydroxy-2-methyl-3-[(3-methylbutanoyl)oxy]butanoyl}oxy)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)propyl 3-methylbut-2-enoate)