NP-MRD: Showing NP-Card for 11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione (NP0328433)

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Record Information

Version

2.0

Created at

2022-09-12 11:54:03 UTC

Updated at

2022-09-12 11:54:03 UTC

NP-MRD ID

NP0328433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione

Description

11-Hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione is found in Salinispora arenicola. Based on a literature review very few articles have been published on 11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213542D          

 29 32  0  0  0  0            999 V2000
    4.2251   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    3.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    4.2989    3.1678   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    2.3567    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1399    1.4699   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844    0.8823   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642   -0.5772   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244   -1.2427   -0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8827    3.7942   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0019    0.8168   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 18  6  1  0
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  2 33  1  0
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  3 35  1  0
  5 36  1  0
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 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 26 47  1  0
 25 46  1  0
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 23 44  1  0
M  END


  Mrv1652309122213542D          

 29 32  0  0  0  0            999 V2000
    4.2251   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    3.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
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  4  5  1  0  0  0  0
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 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0328433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=C(C)C1=CC(=O)C2=C(CO)C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H18O6/c1-3-5-11(2)17-9-16(26)18-12(10-24)8-14-20(23(18)29-17)22(28)19-13(21(14)27)6-4-7-15(19)25/h4-9,24-25H,3,10H2,1-2H3

> <INCHI_KEY>
RIVWATJNTMXUNJ-UHFFFAOYSA-N

> <FORMULA>
C23H18O6

> <MOLECULAR_WEIGHT>
390.391

> <EXACT_MASS>
390.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.98096591807203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

> <JCHEM_LOGP>
3.8451052390000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.265929484903634

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.785496278142325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0825172652619797

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
109.96759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione

> <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       7.887  -5.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.895  -4.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.391  -3.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.399  -2.140   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.911  -2.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.407   3.098   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.391   4.844   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.887   6.300   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.870   3.971   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.383  -0.394   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.342  -2.140   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   10   18                                                  
CONECT   18   17    6                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27   15   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₁₈O₆

Average Mass

390.3910 Da

Monoisotopic Mass

390.11034 Da

IUPAC Name

11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

Traditional Name

11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione

CAS Registry Number

Not Available

SMILES

CCC=C(C)C1=CC(=O)C2=C(CO)C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O1

InChI Identifier

InChI=1S/C23H18O6/c1-3-5-11(2)17-9-16(26)18-12(10-24)8-14-20(23(18)29-17)22(28)19-13(21(14)27)6-4-7-15(19)25/h4-9,24-25H,3,10H2,1-2H3

InChI Key

RIVWATJNTMXUNJ-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
Salinispora arenicola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Naphthopyranone
Naphthopyran
Chromone
Benzopyran
1-benzopyran
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Heteroaromatic compound
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Aromatic alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary 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	3.85	ChemAxon
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	109.97 m³·mol⁻¹	ChemAxon
Polarizability	40.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

75212279

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione (NP0328433)

MOL for NP0328433 (11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione)

3D MOL for NP0328433 (11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione)

3D SDF for NP0328433 (11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione)

3D-SDF for NP0328433 (11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione)

PDB for NP0328433 (11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione)

3D PDB for NP0328433 (11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione)

SMILES for NP0328433 (11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione)

INCHI for NP0328433 (11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione)

Structure for NP0328433 (11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione)

3D Structure for NP0328433 (11-hydroxy-5-(hydroxymethyl)-2-(pent-2-en-2-yl)-1-oxatetraphene-4,7,12-trione)