NP-MRD: Showing NP-Card for Hamigeromycin G (NP0043898)

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Record Information

Version

1.0

Created at

2021-06-22 17:28:06 UTC

Updated at

2021-06-22 17:28:07 UTC

NP-MRD ID

NP0043898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hamigeromycin G

Description

Hamigeromycin G belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Hamigeromycin G is found in Hamigera avellanea and Hamigera avellanea BCC 17816. It was first documented in 2021 (PMID: 34610644). Based on a literature review a significant number of articles have been published on Hamigeromycin G (PMID: 34610603) (PMID: 34610587) (PMID: 34610583) (PMID: 34610560).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119282D          

 27 28  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

NP0043898
     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
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    5.2908   -0.2395    0.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    0.2219    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    1.5435    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    1.9438   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610    3.3326    0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    1.0645   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.2780   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -0.6486   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -1.9943   -0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 53  1  0
M  END


  Mrv1652306222119282D          

 27 28  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 26  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0043898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(\C=C\CCC(=O)[C@H](O)CCC[C@H](C)OC2=O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-12-7-6-10-15(22)14(21)9-5-4-8-13-18(20(24)27-12)16(23)11-17(25-2)19(13)26-3/h4,8,11-12,15,22-23H,5-7,9-10H2,1-3H3/b8-4+/t12-,15+/m0/s1

> <INCHI_KEY>
IXWZTCKQQIAFGC-AZOMNODSSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.421

> <EXACT_MASS>
378.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.54385062397058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,7R)-7,16-dihydroxy-13,14-dimethoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,8-dione

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.491322475333334

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.410078603415151

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.090234287757825

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4943191432708343

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
100.77719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,7R)-7,16-dihydroxy-13,14-dimethoxy-3-methyl-4,5,6,7,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043898
     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    6.1682    0.7243    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -0.2395    0.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    0.2219    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    1.5435    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    1.9438   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610    3.3326    0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    1.0645   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9276   -1.8239    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8017   -2.0844    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -1.2273   -0.5943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1845   -2.0897   -1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806   -0.4770   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    1.0022   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    1.3529    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    1.9357    0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8751    3.3784    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502    1.5758   -0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    1.7448   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    2.7042   -2.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    1.2053    2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143    0.2418    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3844    1.4684    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    2.2427    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    3.9727    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -3.6363    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -3.2790    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -2.2312    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.8013   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -2.8243   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.7920    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -2.1280    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -3.0474   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -3.6260    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.5074   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616   -2.6272   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -0.5728   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -0.8862   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    1.4811   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.3633   -1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564    2.0885    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    0.4686    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119    1.4780    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    3.5063    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    3.7270    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    3.9423   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
  9  3  1  0
 26  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  1
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  1
 24 51  1  0
 24 52  1  0
 24 53  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   26                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    7   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    NP0043898
HETATM    1  C1  UNL     1       6.168   0.724   1.446  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.291  -0.239   0.898  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.060   0.222   0.400  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.715   1.543   0.439  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.503   1.944  -0.060  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.261   3.333   0.026  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.561   1.065  -0.623  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.896  -0.278  -0.667  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.174  -0.649  -0.137  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.583  -1.994  -0.161  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.268  -2.829   0.959  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.111  -1.361  -1.223  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.013  -1.996  -0.935  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.928  -1.824   0.189  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.179  -2.697   0.007  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.416  -2.006   0.335  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.802  -2.084   1.505  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.249  -1.227  -0.594  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.185  -2.090  -1.202  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.481  -0.477  -1.634  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.352   1.002  -1.371  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.117   1.353   0.056  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.712   1.936   0.234  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.875   3.378   0.542  1.00  0.00           C  
HETATM   25  O6  UNL     1      -0.950   1.576  -0.873  1.00  0.00           O  
HETATM   26  C20 UNL     1       0.385   1.745  -1.138  1.00  0.00           C  
HETATM   27  O7  UNL     1       0.620   2.704  -2.024  1.00  0.00           O  
HETATM   28  H1  UNL     1       5.722   1.205   2.362  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.114   0.242   1.754  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.384   1.468   0.660  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.418   2.243   0.868  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.899   3.973   0.412  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.576  -3.636   0.672  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.190  -3.279   1.341  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.828  -2.231   1.785  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.642  -1.801  -2.126  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.357  -2.824  -1.598  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.240  -0.792   0.364  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.408  -2.128   1.138  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.146  -3.047  -1.059  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.007  -3.626   0.610  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.855  -0.507  -0.024  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.762  -2.627  -1.894  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.054  -0.573  -2.604  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.492  -0.886  -1.851  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.302   1.481  -1.733  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.499   1.363  -1.978  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.856   2.088   0.379  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.247   0.469   0.719  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.212   1.478   1.120  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.787   3.506   1.156  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.963   3.727   1.091  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.954   3.942  -0.411  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   31
CONECT    5    6    7    7
CONECT    6   32
CONECT    7    8   26
CONECT    8    9    9   12
CONECT    9   10
CONECT   10   11
CONECT   11   33   34   35
CONECT   12   13   13   36
CONECT   13   14   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   17   18
CONECT   18   19   20   42
CONECT   19   43
CONECT   20   21   44   45
CONECT   21   22   46   47
CONECT   22   23   48   49
CONECT   23   24   25   50
CONECT   24   51   52   53
CONECT   25   26
CONECT   26   27   27
END

NP0043898
     RDKit          3D

53 54  0  0  0  0  0  0  0  0999 V2000
    6.1682    0.7243    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -0.2395    0.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    0.2219    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    1.5435    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    1.9438   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610    3.3326    0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    1.0645   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.2780   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -0.6486   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -1.9943   -0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -2.8288    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -1.3613   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -1.9957   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -1.8239    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -2.6967    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -2.0063    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017   -2.0844    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -1.2273   -0.5943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1845   -2.0897   -1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806   -0.4770   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    1.0022   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    1.3529    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    1.9357    0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8751    3.3784    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502    1.5758   -0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    1.7448   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    2.7042   -2.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    1.2053    2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143    0.2418    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3844    1.4684    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    2.2427    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    3.9727    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -3.6363    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -3.2790    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -2.2312    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.8013   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -2.8243   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.7920    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -2.1280    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -3.0474   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -3.6260    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.5074   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616   -2.6272   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -0.5728   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -0.8862   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    1.4811   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.3633   -1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564    2.0885    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    0.4686    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119    1.4780    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    3.5063    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    3.7270    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    3.9423   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
  9  3  1  0
 26  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  1
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  1
 24 51  1  0
 24 52  1  0
 24 53  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₇

Average Mass

378.4210 Da

Monoisotopic Mass

378.16785 Da

IUPAC Name

(3S,7R)-7,16-dihydroxy-13,14-dimethoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,8-dione

Traditional Name

(3S,7R)-7,16-dihydroxy-13,14-dimethoxy-3-methyl-4,5,6,7,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,8-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(\C=C\CCC(=O)[C@H](O)CCC[C@H](C)OC2=O)=C1OC

InChI Identifier

InChI=1S/C20H26O7/c1-12-7-6-10-15(22)14(21)9-5-4-8-13-18(20(24)27-12)16(23)11-17(25-2)19(13)26-3/h4,8,11-12,15,22-23H,5-7,9-10H2,1-3H3/b8-4+/t12-,15+/m0/s1

InChI Key

IXWZTCKQQIAFGC-AZOMNODSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, 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, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Hamigera avellanea	LOTUS Database	35616633
Hamigera avellanea BCC 17816	Linigton's dataset	Masahiko Isaka, Panida Chinthanom, Surisa Kongthong, Sumalee Supothina, Pataranun Ittiworapong. H...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
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	2.51	ALOGPS
logP	3.49	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.09	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	100.78 m³·mol⁻¹	ChemAxon
Polarizability	39.54 Å³	ChemAxon
Number of Rings	2	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

78437567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102170313

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Draeger DL, Groh S, Buchholz T, Woehl M, Nolting J, Hakenberg OW: Prediction of Treatment Response and Survival with Chemotherapy for Metastatic Penile Cancer by the Modified Glasgow Prognostic Score. Urol Int. 2021 Oct 5:1-7. doi: 10.1159/000519358. [PubMed:34610603 ]
Epstein RH, Jean YK, Dudaryk R, Freundlich RE, Walco JP, Mueller DA, Banks SE: Natural Language Mapping of Electrocardiogram Interpretations to a Standardized Ontology. Methods Inf Med. 2021 Oct 5. doi: 10.1055/s-0041-1736312. [PubMed:34610644 ]
Li C, Wang Y, Nong H, Hu X, Wu Y, Zhang Y, Liang C, Chen K, Li S: Manganese and dysprosium codoped carbon quantum dots as a potential fluorescent/T1/T2/CT quadri-modal imaging nanoprobe. Nanotechnology. 2021 Oct 22;33(2). doi: 10.1088/1361-6528/ac2d07. [PubMed:34610587 ]
Xu Z, Liu X, Yao K, Ren Y, Li J, Shen X, Li Z: 1T MoS2growth from exfoliated MoS2nucleation as high rate anode for sodium storage. Nanotechnology. 2021 Oct 22;33(2). doi: 10.1088/1361-6528/ac2d09. [PubMed:34610583 ]
Ferreira HM, Magris RA, Floeter SR, Ferreira CEL: Drivers of ecological effectiveness of marine protected areas: A meta-analytic approach from the Southwestern Atlantic Ocean (Brazil). J Environ Manage. 2021 Oct 4;301:113889. doi: 10.1016/j.jenvman.2021.113889. [PubMed:34610560 ]
Masahiko Isaka, Panida Chinthanom, Surisa Kongthong, Sumalee Supothina, Pataranun Ittiworapong (2010). Masahiko Isaka, Panida Chinthanom, Surisa Kongthong, Sumalee Supothina, Pataranun Ittiworapong. Hamigeromycins C–G, 14-membered macrolides from the fungus Hamigera avellanea BCC 17816. Tetrahedron Volume 66, Issue 4, 23 January 2010, Pages 955-961 DOI: 10.1016/j.tet.2009.11.101. Tetrahedron.

Showing NP-Card for Hamigeromycin G (NP0043898)

MOL for NP0043898 (Hamigeromycin G)

3D MOL for NP0043898 (Hamigeromycin G)

3D SDF for NP0043898 (Hamigeromycin G)

3D-SDF for NP0043898 (Hamigeromycin G)

PDB for NP0043898 (Hamigeromycin G)

3D PDB for NP0043898 (Hamigeromycin G)

SMILES for NP0043898 (Hamigeromycin G)

INCHI for NP0043898 (Hamigeromycin G)

Structure for NP0043898 (Hamigeromycin G)

3D Structure for NP0043898 (Hamigeromycin G)