NP-MRD: Showing NP-Card for Deacetyliochromolide (NP0331572)

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Record Information

Version

1.0

Created at

2023-04-04 00:00:43 UTC

Updated at

2024-04-19 09:46:19 UTC

NP-MRD ID

NP0331572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Deacetyliochromolide

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304042302002D          

 38 43  0  0  1  0            999 V2000
    1.0924   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5318   -0.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0636    0.4364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8758    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.4847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4364   -1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -1.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3439   -0.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6083   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7705    0.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -0.5866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0783   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -1.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5794   -2.0304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2685   -2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966   -1.9175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0857   -2.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311   -1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484   -1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202   -2.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266   -3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357   -0.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    0.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5606    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  1  0  0  0
 22 20  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 25 31  2  0  0  0  0
  3 32  1  1  0  0  0
  4 32  1  1  0  0  0
  3 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END


  Mrv1652304042302002D          

 38 43  0  0  1  0            999 V2000
    1.0924   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5318   -0.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0636    0.4364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8758    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.4847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4364   -1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -1.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3439   -0.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6083   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7705    0.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -0.5866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0783   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -1.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5794   -2.0304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2685   -2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966   -1.9175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0857   -2.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311   -1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484   -1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202   -2.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266   -3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357   -0.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    0.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5606    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  1  0  0  0
 22 20  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 25 31  2  0  0  0  0
  3 32  1  1  0  0  0
  4 32  1  1  0  0  0
  3 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@H](O)[C@H]([C@H](C)[C@]3([H])CC(C)=C(C)C(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H]2O[C@@]22[C@H](O)C=CC(=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-13-10-20(33-25(32)14(13)2)15(3)24-19(29)12-18-16-11-23-28(34-23)22(31)7-6-21(30)27(28,5)17(16)8-9-26(18,24)4/h6-7,15-20,22-24,29,31H,8-12H2,1-5H3/t15-,16-,17+,18+,19-,20+,22-,23+,24+,26+,27+,28+/m1/s1

> <INCHI_KEY>
SRYIGVUIFUEHSZ-ANKCFZRGSA-N

> <FORMULA>
C28H38O6

> <MOLECULAR_WEIGHT>
470.606

> <EXACT_MASS>
470.266838944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.04574505742144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6R,7S,9S,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

> <JCHEM_LOGP>
3.5539804739999976

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.924825942139929

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.42931078688235

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838062629861163

> <JCHEM_POLAR_SURFACE_AREA>
96.36000000000001

> <JCHEM_REFRACTIVITY>
127.01249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6R,7S,9S,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-APR-23         0                                  
HETATM    1  C   UNK     0       2.039  -3.259   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.516  -1.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.993  -0.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.985   0.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.501   0.544   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.025  -0.905   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       4.548  -2.353   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       3.032  -2.082   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       2.509  -0.634   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       3.555  -3.531   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.071  -3.802   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.064  -2.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.736  -4.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.541  -1.176   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       5.172   0.319   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       6.756  -0.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.031  -1.095   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.479  -0.572   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.603  -2.574   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.548  -3.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.968  -5.217   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.074  -3.579   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       9.493  -5.006   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0      10.654  -2.153   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.180  -1.942   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.125  -3.158   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.650  -2.947   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.544  -4.585   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.490  -5.800   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.019  -4.795   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.760  -0.516   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.470   1.086   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.523  -0.092   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.046   1.357   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.516  -1.269   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.993  -2.717   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.523  -2.988   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.046  -4.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   37                                             
CONECT    3    2    4   32   33                                             
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   14                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12    6   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   30                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22                                                       
CONECT   31   25                                                            
CONECT   32    3    4                                                       
CONECT   33    3   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₆

Average Mass

470.6060 Da

Monoisotopic Mass

470.26684 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@H](O)[C@H]([C@H](C)[C@]3([H])CC(C)=C(C)C(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H]2O[C@@]22[C@H](O)C=CC(=O)[C@]12C

InChI Identifier

InChI=1S/C28H38O6/c1-13-10-20(33-25(32)14(13)2)15(3)24-19(29)12-18-16-11-23-28(34-23)22(31)7-6-21(30)27(28,5)17(16)8-9-26(18,24)4/h6-7,15-20,22-24,29,31H,8-12H2,1-5H3/t15-,16-,17+,18+,19-,20+,22-,23+,24+,26+,27+,28+/m1/s1

InChI Key

SRYIGVUIFUEHSZ-ANKCFZRGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, CDCl3, experimental)	kibrom.gebreheiwot@aau.edu.et	Not Available	Not Available	2023-04-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, CDCl3, experimental)	kibrom.gebreheiwot@aau.edu.et	Not Available	Not Available	2023-04-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, CDCl3, experimental)	kibrom.gebreheiwot@aau.edu.et	Not Available	Not Available	2023-04-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, CDCl3, experimental)	kibrom.gebreheiwot@aau.edu.et	Not Available	Not Available	2023-04-04	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)	kibrom.gebreheiwot@aau.edu.et	Not Available	Not Available	2023-04-04	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 601 MHz, CDCl3, experimental)	kibrom.gebreheiwot@aau.edu.et	Not Available	Not Available	2023-04-04	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Deacetyliochromolide (NP0331572)

MOL for NP0331572 (Deacetyliochromolide)

3D MOL for NP0331572 (Deacetyliochromolide)

3D SDF for NP0331572 (Deacetyliochromolide)

3D-SDF for NP0331572 (Deacetyliochromolide)

PDB for NP0331572 (Deacetyliochromolide)

3D PDB for NP0331572 (Deacetyliochromolide)

SMILES for NP0331572 (Deacetyliochromolide)

INCHI for NP0331572 (Deacetyliochromolide)

Structure for NP0331572 (Deacetyliochromolide)

3D Structure for NP0331572 (Deacetyliochromolide)