NP-MRD: Showing NP-Card for 13-O-Acetylcorianin (NP0139962)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 20:18:39 UTC

Updated at

2022-06-29 20:18:39 UTC

NP-MRD ID

NP0139962

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-O-Acetylcorianin

Description

13-O-Acetylcorianin belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Based on a literature review very few articles have been published on 13-O-Acetylcorianin.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -4.3399   -0.9685   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -0.0797   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    1.1853   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605   -0.3623   -0.6145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6904   -0.1591    0.8492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8064    1.3207    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    2.0651    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    1.7421   -0.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037    0.6195   -1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2232    0.1587   -1.2354 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4176   -1.1473   -1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.6733   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -0.7809    0.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0414   -0.1927   -0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    0.5801    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    1.0978   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    0.9135    1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -1.3207    1.6012 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0877   -2.3948    2.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -1.0741    2.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3313   -0.7112    0.8839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5075   -1.9338    0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    0.1495    0.1848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0757    1.3904    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -1.8971   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040   -0.7967   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074    2.0959   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444    1.0640    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476    1.2858   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -1.3560   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -0.6418    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    0.7655   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    0.8407   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -1.7110   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -2.7518   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    2.2237   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.6877   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    0.8650    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.0592    2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -0.7330    3.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -2.6378    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    2.2624    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    1.8193    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    1.2501    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 17  2  0
 15 14  1  0
 13 14  1  6
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  5 21  1  0
 21 22  1  6
 21 20  1  0
 20 19  1  0
 19 18  1  0
 21 23  1  0
 23 24  1  1
 18 13  1  0
 23 13  1  0
 23 10  1  0
  4  9  1  0
 18 20  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 12 34  1  0
 12 35  1  0
 10 33  1  6
  9 32  1  6
  5 31  1  1
  4 30  1  6
  3 27  1  0
  3 28  1  0
  3 29  1  0
  1 25  1  0
  1 26  1  0
 22 41  1  0
 20 40  1  1
 18 39  1  1
 24 42  1  0
 24 43  1  0
 24 44  1  0
M  END


  Mrv1652306292222182D          

 24 28  0  0  0  0            999 V2000
    3.4347    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    1.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -0.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619    2.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    1.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    2.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    2.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    0.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -1.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    1.0744    0.0000 C   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
  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
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 11 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  7 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC12COC3C4OC(=O)C(C4C(C)=C)C(O)(C4OC14)C23C

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O7/c1-6(2)8-9-14(19)22-10(8)11-15(4)16(5-21-11,24-7(3)18)12-13(23-12)17(9,15)20/h8-13,20H,1,5H2,2-4H3

> <INCHI_KEY>
GHRWKEZPHWVFKN-UHFFFAOYSA-N

> <FORMULA>
C17H20O7

> <MOLECULAR_WEIGHT>
336.34

> <EXACT_MASS>
336.120902984

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.661587343991435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-13-methyl-11-oxo-14-(prop-1-en-2-yl)-3,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{2,4}.0^{5,13}]tetradecan-5-yl acetate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.2212406036666659

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.758821301588043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.779091483193368

> <JCHEM_POLAR_SURFACE_AREA>
94.59

> <JCHEM_REFRACTIVITY>
76.6183

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-13-methyl-11-oxo-14-(prop-1-en-2-yl)-3,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{2,4}.0^{5,13}]tetradecan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       6.411   0.665   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.696   2.431   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.143   2.994   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.037   3.082   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.703   1.820   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.304   0.902   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.065   1.835   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.688   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.992  -0.392   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.559  -0.524   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.730   2.401   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.552   3.703   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.105   3.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.590   4.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.262   4.395   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.072   5.774   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.907   2.890   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.069   5.186   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.013   3.764   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.110   0.481   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.367  -0.873   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.166  -2.190   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.828  -0.907   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.725   2.005   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   13   24                                             
CONECT    8    7    9   11   20                                             
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
CONECT   11    8   12   19                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12    7   14   18                                             
CONECT   14   13    4   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    5                                                       
CONECT   18   13                                                            
CONECT   19   12   11                                                       
CONECT   20    8   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    7                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₀O₇

Average Mass

336.3400 Da

Monoisotopic Mass

336.12090 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC12COC3C4OC(=O)C(C4C(C)=C)C(O)(C4OC14)C23C

InChI Identifier

InChI=1S/C17H20O7/c1-6(2)8-9-14(19)22-10(8)11-15(4)16(5-21-11,24-7(3)18)12-13(23-12)17(9,15)20/h8-13,20H,1,5H2,2-4H3

InChI Key

GHRWKEZPHWVFKN-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Caprolactone
Oxepane
Pyran
Oxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Furan
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

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

57971764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73834167

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 13-O-Acetylcorianin (NP0139962)

MOL for NP0139962 (13-O-Acetylcorianin)

3D MOL for NP0139962 (13-O-Acetylcorianin)

3D SDF for NP0139962 (13-O-Acetylcorianin)

3D-SDF for NP0139962 (13-O-Acetylcorianin)

PDB for NP0139962 (13-O-Acetylcorianin)

3D PDB for NP0139962 (13-O-Acetylcorianin)

SMILES for NP0139962 (13-O-Acetylcorianin)

INCHI for NP0139962 (13-O-Acetylcorianin)

Structure for NP0139962 (13-O-Acetylcorianin)

3D Structure for NP0139962 (13-O-Acetylcorianin)