NP-MRD: Showing NP-Card for Himalaquinone G (NP0044693)

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Record Information

Version

2.0

Created at

2022-02-24 21:12:27 UTC

Updated at

2022-02-24 21:12:27 UTC

NP-MRD ID

NP0044693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Himalaquinone G

Description

Himalaquinone G was first documented in 2021 (PMID: 34170698).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222122D          

 26 29  0  0  1  0            999 V2000
    5.8453    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   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
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    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
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3347    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 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
  3 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.9679    1.3626   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614    1.2462   -0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -0.0076   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -1.1342    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -2.3554    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -2.4834    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -1.3406    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -0.1009   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402    1.0507   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    2.2021   -0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.9301   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -0.2865   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -1.4664    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -2.6069    0.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -0.3965    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -1.6108    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -2.8039    0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   -1.6488    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436   -0.5366    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -0.6458    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    0.6658    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    0.7717    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    2.1157    0.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6462    3.0382   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    2.2086   -0.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3564    2.6913   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452    0.7593    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764    0.9821   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364    2.4345   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8625   -1.0898    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409   -3.2877    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -3.4816    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -3.7090    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -2.6291    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    0.3464    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037   -1.4442    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270   -0.9749   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    1.5800    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    2.4435    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    3.9292   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    3.0000    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    2.2824   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  4  3  1  0
 22 15  1  0
  7  8  1  0
 25 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 32  1  0
  5 31  1  0
  4 30  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  1
 24 40  1  0
 25 41  1  1
 26 42  1  0
M  END


  Mrv1652302242222122D          

 26 29  0  0  1  0            999 V2000
    5.8453    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   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
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    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
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3347    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 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
  3 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0044693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C1=C(O)C=C(C)C=C1[C@@H](O)[C@H]3O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c1-8-6-10-13(11(21)7-8)15-16(20(25)18(10)23)19(24)14-9(17(15)22)4-3-5-12(14)26-2/h3-7,18,20-21,23,25H,1-2H3/t18-,20+/m1/s1

> <INCHI_KEY>
OPRYKMKMWOAAPL-QUCCMNQESA-N

> <FORMULA>
C20H16O6

> <MOLECULAR_WEIGHT>
352.342

> <EXACT_MASS>
352.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.726282299089014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6S)-1,5,6-trihydroxy-8-methoxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
1.5100293100000002

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.00165529534572

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.261947780875854

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5578095672461174

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
94.4397

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S)-1,5,6-trihydroxy-8-methoxy-3-methyl-5,6-dihydrotetraphene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  C   UNK     0      10.911   3.971   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.399   3.680   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.879   4.553   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.350  -1.558   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.691   0.188   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.342   3.680   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334   4.844   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.854   3.971   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.358   5.427   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   25                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    3                                                       
CONECT   15    8   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    7   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

C₂₀H₁₆O₆

Average Mass

352.3420 Da

Monoisotopic Mass

352.09469 Da

IUPAC Name

(5R,6S)-1,5,6-trihydroxy-8-methoxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione

Traditional Name

(5R,6S)-1,5,6-trihydroxy-8-methoxy-3-methyl-5,6-dihydrotetraphene-7,12-dione

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C1=C(O)C=C(C)C=C1[C@@H](O)[C@H]3O

InChI Identifier

InChI=1S/C20H16O6/c1-8-6-10-13(11(21)7-8)15-16(20(25)18(10)23)19(24)14-9(17(15)22)4-3-5-12(14)26-2/h3-7,18,20-21,23,25H,1-2H3/t18-,20+/m1/s1

InChI Key

OPRYKMKMWOAAPL-QUCCMNQESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	Linington's dataset npmrd_submissions_20220207	34170698

Chemical Taxonomy

Classification

Not classified

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	2.61	ALOGPS
logP	1.51	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.44 m³·mol⁻¹	ChemAxon
Polarizability	35.73 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

Not Available

References

General References

Zhang Y, Cheema MT, Ponomareva LV, Ye Q, Liu T, Sajid I, Rohr J, She QB, Voss SR, Thorson JS, Shaaban KA: Himalaquinones A-G, Angucyclinone-Derived Metabolites Produced by the Himalayan Isolate Streptomyces sp. PU-MM59. J Nat Prod. 2021 Jul 23;84(7):1930-1940. doi: 10.1021/acs.jnatprod.1c00192. Epub 2021 Jun 25. [PubMed:34170698 ]

Showing NP-Card for Himalaquinone G (NP0044693)

MOL for NP0044693 (Himalaquinone G)

3D MOL for NP0044693 (Himalaquinone G)

3D SDF for NP0044693 (Himalaquinone G)

3D-SDF for NP0044693 (Himalaquinone G)

PDB for NP0044693 (Himalaquinone G)

3D PDB for NP0044693 (Himalaquinone G)

SMILES for NP0044693 (Himalaquinone G)

INCHI for NP0044693 (Himalaquinone G)

Structure for NP0044693 (Himalaquinone G)

3D Structure for NP0044693 (Himalaquinone G)