NP-MRD: Showing NP-Card for 3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione (NP0330277)

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Record Information

Version

1.0

Created at

2022-09-12 15:27:56 UTC

Updated at

2022-09-12 15:27:56 UTC

NP-MRD ID

NP0330277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione

Description

3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione is found in Kitasatospora griseola. Based on a literature review very few articles have been published on 3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-tetradecahydro-1H-naphtho[1,2-c]oxocine-1,8-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217272D          

 48 52  0  0  0  0            999 V2000
    5.3660    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -1.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9011    0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0503    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    2.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6565    3.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6758    5.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    4.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6051    6.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    7.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    4.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0811    1.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704    0.3272    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 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
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 30 43  1  0  0  0  0
 23 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 13 48  1  0  0  0  0
  6 48  1  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  0
  2  1  1  0
  2 48  1  0
 48 47  1  0
 47 45  1  0
 45 46  2  0
 45 43  1  0
 43 44  1  0
 43 42  1  0
 42 40  1  0
 40 41  1  0
 40 39  1  0
 39 37  1  0
 37 38  1  0
 35 15  1  0
 37 11  1  0
 33 24  1  0
 42  7  1  0
 47  6  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
 12 62  1  6
 15 66  1  6
 17 67  1  6
 18 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  1
 21 72  1  0
 22 73  1  1
 24 74  1  1
 26 75  1  6
 27 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  6
 30 80  1  0
 31 81  1  6
 32 82  1  0
 33 83  1  6
 34 84  1  0
 35 85  1  6
 36 86  1  0
 11 61  1  1
  7 60  1  6
  6 59  1  6
  4 55  1  1
  5 56  1  0
  5 57  1  0
  5 58  1  0
  3 53  1  0
  3 54  1  0
  2 52  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
 48103  1  0
 48104  1  0
 47102  1  6
 43 98  1  6
 44 99  1  0
 44100  1  0
 44101  1  0
 42 97  1  6
 40 93  1  6
 41 94  1  0
 41 95  1  0
 41 96  1  0
 39 91  1  0
 39 92  1  0
 37 87  1  6
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END


  Mrv1652309122217272D          

 48 52  0  0  0  0            999 V2000
    5.3660    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -1.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    2.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    3.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    3.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    4.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    4.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    5.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    4.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    5.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    4.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    5.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    4.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    5.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    6.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    7.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    6.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    7.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    4.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    4.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    1.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704    0.3272    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  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
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 30 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 13 48  1  0  0  0  0
  6 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C1OC(=O)C2C3C(C)CC(C)CC3C(=O)C(C)C2C(C)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O14/c1-12-7-13(2)22-18(8-12)24(37)16(5)21-14(3)9-15(4)30(47-32(43)23(21)22)17(6)44-34-29(42)31(26(39)20(11-36)46-34)48-33-28(41)27(40)25(38)19(10-35)45-33/h12-23,25-31,33-36,38-42H,7-11H2,1-6H3

> <INCHI_KEY>
QPEYGPPAASEYPV-UHFFFAOYSA-N

> <FORMULA>
C34H56O14

> <MOLECULAR_WEIGHT>
688.808

> <EXACT_MASS>
688.367006483

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.7012061905905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-tetradecahydro-1H-naphtho[1,2-c]oxocine-1,8-dione

> <JCHEM_LOGP>
0.8284583643333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45845952906932

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.939978540118764

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
165.6981000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3H-naphtho[1,2-c]oxocine-1,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      10.017   0.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.479   0.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.641   2.142   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.103   2.062   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.265   3.354   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.403   0.690   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.241  -0.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.779  -0.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541  -1.973   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.378  -3.265   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.003  -2.053   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.303  -3.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.165  -0.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.700  -1.236   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.578  -2.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.328  -0.536   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.147   0.929   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.682   1.051   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.553   2.301   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.446   3.473   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.961   3.193   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.069   4.924   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.931   6.096   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.445   5.816   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.444   6.988   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.959   6.708   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.958   7.880   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.929   8.439   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.929   9.611   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.415   8.719   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.900  10.170   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.614  10.450   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.614   9.278   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.128   9.558   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.128   8.386   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.613   6.935   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.643  11.009   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.158  11.289   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.644  12.181   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.159  13.632   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.129  11.901   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.130  13.073   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.416   7.547   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.099   7.827   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.018   2.776   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.390   2.076   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.561   3.075   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.865   0.611   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   48                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   48                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   45                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   30   23   44                                                  
CONECT   44   43                                                            
CONECT   45   19   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   13    6                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₆O₁₄

Average Mass

688.8080 Da

Monoisotopic Mass

688.36701 Da

IUPAC Name

3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-tetradecahydro-1H-naphtho[1,2-c]oxocine-1,8-dione

Traditional Name

3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3H-naphtho[1,2-c]oxocine-1,8-dione

CAS Registry Number

Not Available

SMILES

CC(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C1OC(=O)C2C3C(C)CC(C)CC3C(=O)C(C)C2C(C)CC1C

InChI Identifier

InChI=1S/C34H56O14/c1-12-7-13(2)22-18(8-12)24(37)16(5)21-14(3)9-15(4)30(47-32(43)23(21)22)17(6)44-34-29(42)31(26(39)20(11-36)46-34)48-33-28(41)27(40)25(38)19(10-35)45-33/h12-23,25-31,33-36,38-42H,7-11H2,1-6H3

InChI Key

QPEYGPPAASEYPV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kitasatospora griseola	LOTUS Database	35616633

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	0.83	ChemAxon
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	165.7 m³·mol⁻¹	ChemAxon
Polarizability	73.7 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

162858641

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione (NP0330277)

MOL for NP0330277 (3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione)

3D MOL for NP0330277 (3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione)

3D SDF for NP0330277 (3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione)

3D-SDF for NP0330277 (3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione)

PDB for NP0330277 (3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione)

3D PDB for NP0330277 (3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione)

SMILES for NP0330277 (3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione)

INCHI for NP0330277 (3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione)

Structure for NP0330277 (3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione)

3D Structure for NP0330277 (3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione)