NP-MRD: Showing NP-Card for (1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one (NP0147938)

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Record Information

Version

2.0

Created at

2022-09-02 03:37:37 UTC

Updated at

2022-09-02 03:37:37 UTC

NP-MRD ID

NP0147938

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one

Description

(1R,3S,6R,7S,11S)-11-[(2R,3aR,7aS)-3a-acetyl-4,4-dimethyl-6-oxo-hexahydro-2H-furo[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0¹,³]Undec-9-en-4-one belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively. (1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one is found in Carapa procera. Based on a literature review very few articles have been published on (1R,3S,6R,7S,11S)-11-[(2R,3aR,7aS)-3a-acetyl-4,4-dimethyl-6-oxo-hexahydro-2H-furo[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0¹,³]Undec-9-en-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205372D          

 34 39  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652309022205372D          

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 31 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147938

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)[C@]12C[C@@H](O[C@H]1CC(=O)OC2(C)C)[C@]1(C)C=CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O8/c1-14(27)25-12-17(31-16(25)11-18(28)33-22(25,2)3)23(4)8-6-9-24(5)19(15-7-10-30-13-15)32-21(29)20-26(23,24)34-20/h6-8,10,13,16-17,19-20H,9,11-12H2,1-5H3/t16-,17+,19-,20+,23-,24-,25+,26-/m0/s1

> <INCHI_KEY>
LNWKVURUDFLMSX-RVCKSDHMSA-N

> <FORMULA>
C26H30O8

> <MOLECULAR_WEIGHT>
470.518

> <EXACT_MASS>
470.194067926

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.86732109099689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,6R,7S,11S)-11-[(2R,3aR,7aS)-3a-acetyl-4,4-dimethyl-6-oxo-hexahydro-2H-furo[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0^{1,3}]undec-9-en-4-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
2.746041161999999

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.65593890453296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8520981350312824

> <JCHEM_POLAR_SURFACE_AREA>
104.57000000000001

> <JCHEM_REFRACTIVITY>
117.38069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6R,7S,11S)-11-[(2R,3aR,7aS)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0^{1,3}]undec-9-en-4-one

> <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      -3.000  -4.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.505  -4.472   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.081  -2.992   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.436  -5.580   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.141  -4.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.565   3.910   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.105   3.910   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.581   2.445   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.050  -5.754   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.744  -6.570   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.477  -8.087   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.971  -8.613   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.238 -10.130   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.150  -7.623   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.883  -6.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.389  -5.787   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.311  -6.684   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   27   32                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8    9   25                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   25                                             
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   14   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   25                                                       
CONECT   25   24   23    7   12                                             
CONECT   26    6   27                                                       
CONECT   27   26    4   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    4   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₈

Average Mass

470.5180 Da

Monoisotopic Mass

470.19407 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)[C@]12C[C@@H](O[C@H]1CC(=O)OC2(C)C)[C@]1(C)C=CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)C1=COC=C1

InChI Identifier

InChI=1S/C26H30O8/c1-14(27)25-12-17(31-16(25)11-18(28)33-22(25,2)3)23(4)8-6-9-24(5)19(15-7-10-30-13-15)32-21(29)20-26(23,24)34-20/h6-8,10,13,16-17,19-20H,9,11-12H2,1-5H3/t16-,17+,19-,20+,23-,24-,25+,26-/m0/s1

InChI Key

LNWKVURUDFLMSX-RVCKSDHMSA-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
Carapa procera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxepanes

Sub Class

1,4-dioxepanes

Direct Parent

1,4-dioxepanes

Alternative Parents

Substituents

1,4-dioxepane
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Furan
Heteroaromatic compound
Oxolane
Lactone
Ketone
Carboxylic acid ester
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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

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

10284839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21673210

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one (NP0147938)

MOL for NP0147938 ((1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

3D MOL for NP0147938 ((1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

3D SDF for NP0147938 ((1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

3D-SDF for NP0147938 ((1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

PDB for NP0147938 ((1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

3D PDB for NP0147938 ((1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

SMILES for NP0147938 ((1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

INCHI for NP0147938 ((1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

Structure for NP0147938 ((1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)

3D Structure for NP0147938 ((1r,3s,6s,7s,11s)-11-[(2r,3ar,7as)-3a-acetyl-4,4-dimethyl-6-oxo-tetrahydrofuro[3,2-c]pyran-2-yl]-6-(furan-3-yl)-7,11-dimethyl-2,5-dioxatricyclo[5.4.0.0?,?]undec-9-en-4-one)