NP-MRD: Showing NP-Card for 4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone (NP0323621)

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Record Information

Version

1.0

Created at

2022-09-12 03:10:00 UTC

Updated at

2022-09-12 03:10:00 UTC

NP-MRD ID

NP0323621

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone

Description

Oviedomycin belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. 4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone is found in Streptomyces ansochromogenes. It was first documented in 2014 (PMID: 25303210). Based on a literature review a significant number of articles have been published on Oviedomycin (PMID: 28972184) (PMID: 35439610) (PMID: 34572679) (PMID: 28562006).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122205102D          

 26 29  0  0  0  0            999 V2000
    1.9521   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -3.6216    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.3868   -1.1247    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -0.9301   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    0.3575    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    1.3538    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    0.5985    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    1.8600    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    2.1240    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    3.4085    0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    1.1066    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943    1.3599    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    2.5248    0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    0.3674   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    0.6756   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056    1.8957    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -0.3477   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219   -1.6061   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -1.8831   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -0.9001   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -1.2013   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -2.3628   -0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -0.2030   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -0.4592   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   -1.7179   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -2.6947   -0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -1.9399   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -3.1092   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754   -2.1507   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196   -0.3768   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110   -0.8527    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    2.2979    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010    2.7150    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    3.8764    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    2.7662    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659   -0.1323   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4183   -2.4030   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -2.8924   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 25  2  1  0
 22  5  1  0
 21  9  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
M  END


  Mrv1652309122205102D          

 26 29  0  0  0  0            999 V2000
    1.9521   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -3.6216    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0323621

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(O)C2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H10O7/c1-6-15(22)8-5-10(21)13-14(12(8)19(26)16(6)23)17(24)7-3-2-4-9(20)11(7)18(13)25/h2-5,20-22H,1H3

> <INCHI_KEY>
SKUDQXAQMMVQKR-UHFFFAOYSA-N

> <FORMULA>
C19H10O7

> <MOLECULAR_WEIGHT>
350.282

> <EXACT_MASS>
350.042652662

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.53784098300174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6,8-trihydroxy-3-methyl-1,2,7,12-tetrahydrotetraphene-1,2,7,12-tetrone

> <JCHEM_LOGP>
0.39468130749361724

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9932554702355683

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.184968608358075

> <JCHEM_PKA_STRONGEST_BASIC>
5.950030479832809

> <JCHEM_POLAR_SURFACE_AREA>
128.96999999999997

> <JCHEM_REFRACTIVITY>
91.46919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone

> <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       3.644  -4.432   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.660  -2.686   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.652  -1.522   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.677  -0.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.189  -0.649   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.693   0.807   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.197  -1.813   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.709  -1.522   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.213  -0.067   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.734  -0.940   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.701  -4.432   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.197  -5.887   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.677  -5.014   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.685  -6.178   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.660  -6.760   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    9   22                                                  
CONECT   22   21    5   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    2   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₀O₇

Average Mass

350.2820 Da

Monoisotopic Mass

350.04265 Da

IUPAC Name

4,6,8-trihydroxy-3-methyl-1,2,7,12-tetrahydrotetraphene-1,2,7,12-tetrone

Traditional Name

4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone

CAS Registry Number

Not Available

SMILES

CC1=C(O)C2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2C(=O)C1=O

InChI Identifier

InChI=1S/C19H10O7/c1-6-15(22)8-5-10(21)13-14(12(8)19(26)16(6)23)17(24)7-3-2-4-9(20)11(7)18(13)25/h2-5,20-22H,1H3

InChI Key

SKUDQXAQMMVQKR-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
Streptomyces ansochromogenes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
Anthracene
1-naphthol
2-naphthol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Cyclic ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.39	ChemAxon
pKa (Strongest Acidic)	2.18	ChemAxon
pKa (Strongest Basic)	5.95	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	91.47 m³·mol⁻¹	ChemAxon
Polarizability	33.54 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

C00046255

Chemspider ID

4481084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5323531

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rico S, Yepes A, Rodriguez H, Santamaria J, Antoraz S, Krause EM, Diaz M, Santamaria RI: Regulation of the AbrA1/A2 two-component system in Streptomyces coelicolor and the potential of its deletion strain as a heterologous host for antibiotic production. PLoS One. 2014 Oct 10;9(10):e109844. doi: 10.1371/journal.pone.0109844. eCollection 2014. [PubMed:25303210 ]
Xu J, Zhang J, Zhuo J, Li Y, Tian Y, Tan H: Activation and mechanism of a cryptic oviedomycin gene cluster via the disruption of a global regulatory gene, adpA, in Streptomyces ansochromogenes. J Biol Chem. 2017 Dec 1;292(48):19708-19720. doi: 10.1074/jbc.M117.809145. Epub 2017 Sep 25. [PubMed:28972184 ]
Li J, Wang W, Liu X, Tian Y, Tan H, Zhang J: A butenolide signaling system synergized with biosynthetic gene modules led to effective activation and enhancement of silent oviedomycin production in Streptomyces. Metab Eng. 2022 Jul;72:289-296. doi: 10.1016/j.ymben.2022.04.002. Epub 2022 Apr 18. [PubMed:35439610 ]
Li Y, Yu H, Guan H, Li J, Zhang J, Xiang H, Li J, Tan H: Activation of Cryptic Antibiotic Biosynthetic Gene Clusters Guided by RNA-seq Data from Both Streptomyces ansochromogenes and DeltawblA. Antibiotics (Basel). 2021 Sep 10;10(9):1097. doi: 10.3390/antibiotics10091097. [PubMed:34572679 ]
Zhang B, Tian W, Wang S, Yan X, Jia X, Pierens GK, Chen W, Ma H, Deng Z, Qu X: Activation of Natural Products Biosynthetic Pathways via a Protein Modification Level Regulation. ACS Chem Biol. 2017 Jul 21;12(7):1732-1736. doi: 10.1021/acschembio.7b00225. Epub 2017 Jun 2. [PubMed:28562006 ]
LOTUS database [Link]

Showing NP-Card for 4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone (NP0323621)

MOL for NP0323621 (4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone)

3D MOL for NP0323621 (4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone)

3D SDF for NP0323621 (4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone)

3D-SDF for NP0323621 (4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone)

PDB for NP0323621 (4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone)

3D PDB for NP0323621 (4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone)

SMILES for NP0323621 (4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone)

INCHI for NP0323621 (4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone)

Structure for NP0323621 (4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone)

3D Structure for NP0323621 (4,6,8-trihydroxy-3-methyltetraphene-1,2,7,12-tetrone)