NP-MRD: Showing NP-Card for 2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate (NP0209903)

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Record Information

Version

2.0

Created at

2022-09-05 07:30:02 UTC

Updated at

2022-09-05 07:30:02 UTC

NP-MRD ID

NP0209903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate

Description

2-({2-[(Acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]Tridec-5-en-13-yl 3-methylbutanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate is found in Anisopappus pinnatifidus. Based on a literature review very few articles have been published on 2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]Tridec-5-en-13-yl 3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052209302D          

 35 37  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052209302D          

 35 37  0  0  0  0            999 V2000
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1C2OC(=O)C(=C)C1C(OC(=O)C(=C)COC(C)=O)C1(C)C(C=CC1=O)C2C

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O9/c1-12(2)10-19(29)33-22-20-15(5)25(31)34-21(22)14(4)17-8-9-18(28)26(17,7)23(20)35-24(30)13(3)11-32-16(6)27/h8-9,12,14,17,20-23H,3,5,10-11H2,1-2,4,6-7H3

> <INCHI_KEY>
JOHBBRKCPFVLDO-UHFFFAOYSA-N

> <FORMULA>
C26H32O9

> <MOLECULAR_WEIGHT>
488.533

> <EXACT_MASS>
488.20463261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.0162460687999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0^{3,7}]tridec-5-en-13-yl 3-methylbutanoate

> <JCHEM_LOGP>
3.709862556666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.024663180382628

> <JCHEM_PKA_STRONGEST_BASIC>
-5.110700747297504

> <JCHEM_POLAR_SURFACE_AREA>
122.27000000000004

> <JCHEM_REFRACTIVITY>
122.91809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0^{3,7}]tridec-5-en-13-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.617  -8.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.775  -6.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.316  -5.912   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.052  -6.946   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.521  -6.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.495  -7.997   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.859  -5.218   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.333  -6.236   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.100  -4.654   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.790  -6.946   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.869  -8.279   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.516  -9.014   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.951 -10.446   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.419 -10.911   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.440 -11.907   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.400 -13.134   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.753 -12.711   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.276 -12.483   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.297 -11.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.970 -12.828   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.337  -9.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.598  -9.371   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.712  -7.712   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.228  -7.301   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.836  -5.757   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.378  -8.585   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.085  -6.803   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.330 -10.403   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.527  -9.673   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.399 -10.452   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.872 -12.088   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.082  -9.553   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.759  -9.225   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.783 -10.450   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.611  -7.815   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   21   11   27                                             
CONECT   27   26                                                            
CONECT   28   18   12   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Value	Source
2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0,]tridec-5-en-13-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₆H₃₂O₉

Average Mass

488.5330 Da

Monoisotopic Mass

488.20463 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1C2OC(=O)C(=C)C1C(OC(=O)C(=C)COC(C)=O)C1(C)C(C=CC1=O)C2C

InChI Identifier

InChI=1S/C26H32O9/c1-12(2)10-19(29)33-22-20-15(5)25(31)34-21(22)14(4)17-8-9-18(28)26(17,7)23(20)35-24(30)13(3)11-32-16(6)27/h8-9,12,14,17,20-23H,3,5,10-11H2,1-2,4,6-7H3

InChI Key

JOHBBRKCPFVLDO-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
Anisopappus pinnatifidus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxane
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.71	ChemAxon
pKa (Strongest Acidic)	15.02	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	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

14287098

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate (NP0209903)

MOL for NP0209903 (2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate)

3D MOL for NP0209903 (2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate)

3D SDF for NP0209903 (2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate)

3D-SDF for NP0209903 (2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate)

PDB for NP0209903 (2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate)

3D PDB for NP0209903 (2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate)

SMILES for NP0209903 (2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate)

INCHI for NP0209903 (2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate)

Structure for NP0209903 (2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate)

3D Structure for NP0209903 (2-({2-[(acetyloxy)methyl]prop-2-enoyl}oxy)-3,8-dimethyl-12-methylidene-4,11-dioxo-10-oxatricyclo[7.3.1.0³,⁷]tridec-5-en-13-yl 3-methylbutanoate)