NP-MRD: Showing NP-Card for Collinone (NP0003671)

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Record Information

Version

1.0

Created at

2020-12-09 00:51:37 UTC

Updated at

2021-07-15 16:47:03 UTC

NP-MRD ID

NP0003671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Collinone

Provided By

NPAtlas

Description

Collinone is found in Streptomyces. It was first documented in 2001 (PMID: 11372781). Based on a literature review very few articles have been published on (7aR,15aS)-7a,8,15,15a,16-pentahydroxy-12-methoxy-3-methyl-6,7,7a,9,10,13,14,15a-octahydro-1H-2-oxahexaphene-1,9,10,13,14-pentone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117493D          

 57 62  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117493D          

 57 62  0  0  0  0            999 V2000
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   -2.6521    1.1858   -2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -0.0818    2.4099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8927    1.3509    2.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2817    1.7932    1.1316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7130    3.1514    1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    1.8483    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    2.7982    2.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712   -2.9018   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972   -2.8197   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -1.3024   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.3460   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -0.8265   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    2.0943   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -1.0597    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549   -1.5168    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970   -2.3753    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8389   -0.7780    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626   -1.9424   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    1.3840   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.2838    3.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.8224    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    1.9832    2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    1.4162    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    3.5232    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    2.6601    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 15  3  1  0  0  0  0
 36 19  1  0  0  0  0
 14  7  2  0  0  0  0
 32 21  1  0  0  0  0
 38 10  2  0  0  0  0
 31 24  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  4 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 37 56  1  0  0  0  0
 39 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)OC(=C([H])C2=C([H])C2=C1[C@]1(O[H])C(O[H])=C3C(=O)C4=C(C(=O)C([H])=C(OC([H])([H])[H])C4=O)C(=O)C3=C(O[H])[C@]1(O[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H18O12/c1-8-5-10-6-9-3-4-26(36)23(33)16-17(24(34)27(26,37)18(9)22(32)13(10)25(35)39-8)21(31)15-14(20(16)30)11(28)7-12(38-2)19(15)29/h5-7,32-34,36-37H,3-4H2,1-2H3/t26-,27+/m1/s1

> <INCHI_KEY>
RIDFNHJMBSRPNA-SXOMAYOGSA-N

> <FORMULA>
C27H18O12

> <MOLECULAR_WEIGHT>
534.429

> <EXACT_MASS>
534.07982602

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
51.233591594923894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7aR,15aS)-7a,8,15,15a,16-pentahydroxy-12-methoxy-3-methyl-6,7,7a,9,10,13,14,15a-octahydro-1H-2-oxahexaphene-1,9,10,13,14-pentone

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-3.454239754050618

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.416083125358014

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.57424220017037

> <JCHEM_PKA_STRONGEST_BASIC>
6.601500919303162

> <JCHEM_POLAR_SURFACE_AREA>
204.95999999999995

> <JCHEM_REFRACTIVITY>
135.58639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7aR,15aS)-7a,8,15,15a,16-pentahydroxy-12-methoxy-3-methyl-6,7-dihydro-2-oxahexaphene-1,9,10,13,14-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 62  0  0  0  0  0  0  0  0999 V2000
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   -0.8466    2.0713   -1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4262   -0.0667    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -0.5956    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015   -0.5288    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   -1.0505    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -0.9942   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1607   -1.5550   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622   -0.4234   -1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581    0.0820   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234    0.6047   -2.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    0.0653   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.5915   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    1.1858   -2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8927    1.3509    2.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    1.7932    1.1316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7130    3.1514    1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    1.8483    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    2.7982    2.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712   -2.9018   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972   -2.8197   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -1.3024   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.3460   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -0.8265   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    2.0943   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -1.0597    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549   -1.5168    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970   -2.3753    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8389   -0.7780    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626   -1.9424   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    1.3840   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.2838    3.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.8224    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    1.9832    2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    1.4162    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    3.5232    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    2.6601    3.1428 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 11 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 15  3  1  0
 36 19  1  0
 14  7  2  0
 32 21  1  0
 38 10  2  0
 31 24  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
 18 44  1  0
 20 45  1  0
 23 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 33 51  1  0
 34 52  1  0
 34 53  1  0
 35 54  1  0
 35 55  1  0
 37 56  1  0
 39 57  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       8.178  -2.329  -1.593  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.784  -2.322  -1.699  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.003  -1.403  -1.027  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.500  -0.423  -0.203  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.630   0.443   0.421  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.079   1.352   1.185  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.267   0.301   0.197  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.392   1.162   0.819  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.842   2.067   1.583  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.003   1.056   0.624  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.479   0.093  -0.200  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.408  -0.767  -0.812  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.943  -1.670  -1.574  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.762  -0.632  -0.591  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.624  -1.506  -1.221  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.135  -2.390  -1.967  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.209   0.049  -0.534  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.198  -0.999  -1.375  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.735   1.069  -0.051  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.847   2.071  -1.107  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.100   0.516   0.131  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.426  -0.067   1.314  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.682  -0.596   1.470  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.601  -0.529   0.422  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.870  -1.050   0.549  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.792  -0.994  -0.475  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.161  -1.555  -0.344  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.462  -0.423  -1.622  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.258   0.082  -1.768  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.023   0.605  -2.882  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.283   0.065  -0.795  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.021   0.592  -0.940  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.652   1.186  -2.110  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.385  -0.082   2.410  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.893   1.351   2.462  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.282   1.793   1.132  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.713   3.151   1.003  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.193   1.848   1.272  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.777   2.798   2.147  0.00  0.00           O+0
HETATM   40  H   UNK     0       8.471  -2.902  -0.680  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.597  -2.820  -2.507  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.595  -1.302  -1.536  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.566  -0.346  -0.055  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.515  -0.827  -2.326  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.011   2.094  -1.607  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.946  -1.060   2.406  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.155  -1.517   1.470  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.097  -2.375   0.410  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.839  -0.778   0.040  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.463  -1.942  -1.343  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.013   1.384  -2.961  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.860  -0.284   3.389  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.606  -0.822   2.243  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.753   1.983   2.750  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.141   1.416   3.262  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.375   3.523   0.140  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.722   2.660   3.143  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   38                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15    7                                                  
CONECT   15   14   16    3                                                  
CONECT   16   15                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17   44                                                       
CONECT   19   17   20   21   36                                             
CONECT   20   19   45                                                       
CONECT   21   19   22   32                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   24   46                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   47                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   48   49   50                                             
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   24                                                  
CONECT   32   31   33   21                                                  
CONECT   33   32   51                                                       
CONECT   34   22   35   52   53                                             
CONECT   35   34   36   54   55                                             
CONECT   36   35   37   38   19                                             
CONECT   37   36   56                                                       
CONECT   38   36   39   10                                                  
CONECT   39   38   57                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    4                                                            
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   23                                                            
CONECT   47   25                                                            
CONECT   48   27                                                            
CONECT   49   27                                                            
CONECT   50   27                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   35                                                            
CONECT   56   37                                                            
CONECT   57   39                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

RDKit          3D

57 62  0  0  0  0  0  0  0  0999 V2000
    8.1779   -2.3294   -1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -2.3216   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -1.4033   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995   -0.4233   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    0.4432    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    1.3524    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    0.3009    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    1.1621    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423    2.0675    1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.0561    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    0.0931   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082   -0.7671   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -1.6698   -1.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -0.6324   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -1.5060   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354   -2.3897   -1.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    0.0493   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -0.9994   -1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    1.0687   -0.0514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8466    2.0713   -1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    0.5157    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -0.0667    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -0.5956    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015   -0.5288    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   -1.0505    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -0.9942   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1607   -1.5550   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622   -0.4234   -1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581    0.0820   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234    0.6047   -2.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    0.0653   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.5915   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    1.1858   -2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -0.0818    2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    1.3509    2.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    1.7932    1.1316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7130    3.1514    1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    1.8483    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    2.7982    2.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712   -2.9018   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972   -2.8197   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -1.3024   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.3460   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -0.8265   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    2.0943   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -1.0597    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549   -1.5168    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970   -2.3753    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8389   -0.7780    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626   -1.9424   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    1.3840   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.2838    3.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.8224    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    1.9832    2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    1.4162    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    3.5232    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    2.6601    3.1428 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 11 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 15  3  1  0
 36 19  1  0
 14  7  2  0
 32 21  1  0
 38 10  2  0
 31 24  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
 18 44  1  0
 20 45  1  0
 23 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 33 51  1  0
 34 52  1  0
 34 53  1  0
 35 54  1  0
 35 55  1  0
 37 56  1  0
 39 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₁₈O₁₂

Average Mass

534.4290 Da

Monoisotopic Mass

534.07983 Da

IUPAC Name

(7aR,15aS)-7a,8,15,15a,16-pentahydroxy-12-methoxy-3-methyl-6,7,7a,9,10,13,14,15a-octahydro-1H-2-oxahexaphene-1,9,10,13,14-pentone

Traditional Name

(7aR,15aS)-7a,8,15,15a,16-pentahydroxy-12-methoxy-3-methyl-6,7-dihydro-2-oxahexaphene-1,9,10,13,14-pentone

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=C(C1=O)C(=O)C1=C(O)[C@@]3(O)C4=C(CC[C@@]3(O)C(O)=C1C2=O)C=C1C=C(C)OC(=O)C1=C4O

InChI Identifier

InChI=1S/C27H18O12/c1-8-5-10-6-9-3-4-26(36)23(33)16-17(24(34)27(26,37)18(9)22(32)13(10)25(35)39-8)21(31)15-14(20(16)30)11(28)7-12(38-2)19(15)29/h5-7,32-34,36-37H,3-4H2,1-2H3/t26-,27+/m1/s1

InChI Key

RIDFNHJMBSRPNA-SXOMAYOGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	11372781

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	0.61	ALOGPS
logP	-3.5	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-0.57	ChemAxon
pKa (Strongest Basic)	6.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	204.96 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	135.59 m³·mol⁻¹	ChemAxon
Polarizability	51.23 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003807

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436681

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135469160

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Martin R, Sterner O, Alvarez MA, de Clercq E, Bailey JE, Minas W: Collinone, a new recombinant angular polyketide antibiotic made by an engineered Streptomyces strain. J Antibiot (Tokyo). 2001 Mar;54(3):239-49. doi: 10.7164/antibiotics.54.239. [PubMed:11372781 ]

Showing NP-Card for Collinone (NP0003671)

MOL for NP0003671 (Collinone)

3D MOL for NP0003671 (Collinone)

3D SDF for NP0003671 (Collinone)

3D-SDF for NP0003671 (Collinone)

PDB for NP0003671 (Collinone)

3D PDB for NP0003671 (Collinone)

SMILES for NP0003671 (Collinone)

INCHI for NP0003671 (Collinone)

Structure for NP0003671 (Collinone)

3D Structure for NP0003671 (Collinone)