NP-MRD: Showing NP-Card for (1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0303489)

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Record Information

Version

2.0

Created at

2022-09-10 17:52:22 UTC

Updated at

2022-09-10 17:52:22 UTC

NP-MRD ID

NP0303489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

Description

CHEMBL364252 belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Microtropis japonica and Zinowiewia costaricensis. Based on a literature review very few articles have been published on CHEMBL364252.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102219522D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309102219522D          

 41 44  0  0  1  0            999 V2000
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    0.9577    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7445    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0541    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984    1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    1.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3551   -0.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -2.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0303489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](C[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)26(39-20(5)34)29(15-36-17(2)31)24(40-27(35)21-11-9-8-10-12-21)14-22-25(38-19(4)33)30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22-,23+,24+,25-,26+,29-,30-/m1/s1

> <INCHI_KEY>
PBBYYGCXAHKQFJ-YLMNRMNTSA-N

> <FORMULA>
C30H38O11

> <MOLECULAR_WEIGHT>
574.623

> <EXACT_MASS>
574.241412044

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.72717276975076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <JCHEM_LOGP>
2.3688889786666656

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.230991385026445

> <JCHEM_POLAR_SURFACE_AREA>
140.73000000000002

> <JCHEM_REFRACTIVITY>
140.38290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       8.318   2.814   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.197   1.305   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.955   1.707   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.323  -0.094   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.731  -0.856   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.277   0.223   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.501  -1.201   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.290  -2.966   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.648  -4.741   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.196  -5.452   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.976  -5.734   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.505  -5.545   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.432  -6.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.832  -8.193   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.303  -8.381   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.376  -7.152   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.906  -1.128   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.147   0.302   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.378   0.933   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.691  -0.635   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.448  -2.065   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.917  -3.521   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.888  -2.715   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.508   1.680   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.187   2.716   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.788   1.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.844   3.221   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.196   1.478   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.522   2.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.123   4.501   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.074   2.762   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.714   1.353   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.434   2.299   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.637   3.582   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.682   5.191   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.267   3.682   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.829   0.086   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.129  -1.422   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.683  -2.323   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.314  -2.221   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.400  -3.809   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24   37                                             
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19    6   25   29                                             
CONECT   25   24   26                                                       
CONECT   26   25   18   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32    6   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₁₁

Average Mass

574.6230 Da

Monoisotopic Mass

574.24141 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](C[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)26(39-20(5)34)29(15-36-17(2)31)24(40-27(35)21-11-9-8-10-12-21)14-22-25(38-19(4)33)30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22-,23+,24+,25-,26+,29-,30-/m1/s1

InChI Key

PBBYYGCXAHKQFJ-YLMNRMNTSA-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
Microtropis japonica	LOTUS Database	35616633
Zinowiewia costaricensis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen 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

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

23257112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14414924

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0303489)

MOL for NP0303489 ((1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D MOL for NP0303489 ((1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D SDF for NP0303489 ((1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D-SDF for NP0303489 ((1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

PDB for NP0303489 ((1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D PDB for NP0303489 ((1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

SMILES for NP0303489 ((1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

INCHI for NP0303489 ((1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

Structure for NP0303489 ((1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D Structure for NP0303489 ((1s,2r,4s,5r,6r,7s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)