NP-MRD: Showing NP-Card for 20-Deoxynarasin (NP0336274)

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Record Information

Version

2.0

Created at

2024-09-11 05:30:10 UTC

Updated at

2024-09-11 05:30:11 UTC

NP-MRD ID

NP0336274

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20-Deoxynarasin

Description

Based on a literature review very few articles have been published on 20-Deoxynarasin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308022D          

 53 57  0  0  0  0            999 V2000
    2.4317    2.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -3.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -0.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    2.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600    3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    3.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    1.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -0.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -2.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    2.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828   -1.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    2.1783    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
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 47  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 48  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 40  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 52  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  2  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END


  Mrv2104 05262308022D          

 53 57  0  0  0  0            999 V2000
    2.4317    2.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -3.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -0.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    2.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600    3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    3.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    1.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9117   -1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -0.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -2.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    2.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828   -1.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    2.1783    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
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 40  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 52  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  2  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336274

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)CC=C3)C(C)CC2C)C(C)CC1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C43H72O10/c1-12-31(35(45)28(8)34(44)29(9)36-24(4)22-25(5)37(50-36)32(13-2)39(46)47)38-26(6)23-27(7)43(51-38)18-15-17-42(53-43)21-20-40(11,52-42)33-16-19-41(48,14-3)30(10)49-33/h15,18,24-34,36-38,44,48H,12-14,16-17,19-23H2,1-11H3,(H,46,47)

> <INCHI_KEY>
DIUFDFNALWNSNW-UHFFFAOYNA-N

> <FORMULA>
C43H72O10

> <MOLECULAR_WEIGHT>
749.039

> <EXACT_MASS>
748.512548518

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
84.51263936589245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid

> <JCHEM_LOGP>
8.567114254333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.745406659349516

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.497462206374151

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0374300232770617

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
203.44080000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.539   4.161   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.688   2.931   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.175   3.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.040   1.608   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.379   1.608   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.323  -3.594   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.715  -3.688   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.431  -5.202   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.013  -5.864   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.729  -7.377   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.107  -0.946   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.769  -2.365   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.188  -1.608   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.282  -0.094   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.147   0.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.539   0.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.121   0.284   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.364   1.608   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.216   2.837   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.161   4.161   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.838   7.377   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.419   6.715   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.040   5.202   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.379   5.864   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.797   5.296   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.986   3.783   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.568   3.405   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.851   3.688   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.986   2.269   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.891  -2.459   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.945  -1.230   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.702   0.189   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.310   0.189   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.161   1.418   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.769   1.324   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.336  -0.094   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.850  -0.472   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.121  -1.986   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.702  -2.459   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.568  -1.418   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.135  -0.094   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.379  -6.715   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.891  -6.431   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.458  -5.012   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.419  -3.877   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.094  -4.256   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.539   1.986   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.648   5.202   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.972  -4.728   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.635  -3.405   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.323   1.986   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.810   2.459   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.810   4.066   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   49                                                  
CONECT   10    9                                                            
CONECT   11   12   16                                                       
CONECT   12    7   11   13   50                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15   17   47                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26   47                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   21   23                                                       
CONECT   23   22   24   28   48                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   19   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   30   32   40                                                  
CONECT   32    4   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34    2   33   35                                                  
CONECT   35   34   36   52                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   38   40   45                                                  
CONECT   40   31   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   39   44   46                                                  
CONECT   46   45                                                            
CONECT   47   16   19                                                       
CONECT   48   23                                                            
CONECT   49    9   44   50                                                  
CONECT   50   12   49                                                       
CONECT   51   52                                                            
CONECT   52   35   51   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₇₂O₁₀

Average Mass

749.0390 Da

Monoisotopic Mass

748.51255 Da

IUPAC Name

2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid

Traditional Name

2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)CC=C3)C(C)CC2C)C(C)CC1C)C(O)=O

InChI Identifier

InChI=1/C43H72O10/c1-12-31(35(45)28(8)34(44)29(9)36-24(4)22-25(5)37(50-36)32(13-2)39(46)47)38-26(6)23-27(7)43(51-38)18-15-17-42(53-43)21-20-40(11,52-42)33-16-19-41(48,14-3)30(10)49-33/h15,18,24-34,36-38,44,48H,12-14,16-17,19-23H2,1-11H3,(H,46,47)

InChI Key

DIUFDFNALWNSNW-UHFFFAOYNA-N

Experimental Spectra

Not Available

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
logP	8.57	ChemAxon
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	203.44 m³·mol⁻¹	ChemAxon
Polarizability	84.51 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 20-Deoxynarasin (NP0336274)

MOL for NP0336274 (20-Deoxynarasin)

3D MOL for NP0336274 (20-Deoxynarasin)

3D SDF for NP0336274 (20-Deoxynarasin)

3D-SDF for NP0336274 (20-Deoxynarasin)

PDB for NP0336274 (20-Deoxynarasin)

3D PDB for NP0336274 (20-Deoxynarasin)

SMILES for NP0336274 (20-Deoxynarasin)

INCHI for NP0336274 (20-Deoxynarasin)

Structure for NP0336274 (20-Deoxynarasin)

3D Structure for NP0336274 (20-Deoxynarasin)