NP-MRD: Showing NP-Card for Okilactomycin A (NP0008192)

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Record Information

Version

2.0

Created at

2020-12-09 05:50:54 UTC

Updated at

2021-07-15 16:59:41 UTC

NP-MRD ID

NP0008192

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Okilactomycin A

Provided By

NPAtlas

Description

Okilactomycin A belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Okilactomycin A is found in Streptomyces. Okilactomycin A was first documented in 2009 (PMID: 19132063). Based on a literature review very few articles have been published on Okilactomycin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106073D          

 65 68  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106073D          

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   -3.0767    1.7747   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1354    0.3811    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.5460   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8498   -0.2474    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    0.1082   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -1.1391    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -1.5078    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -2.6972   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -4.7472    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -3.7985    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -3.6280    1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -3.7942   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.0951   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -3.4558    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -1.9434    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -1.2620   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -2.5977   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -0.9871    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137   -1.5297    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927   -0.7639    0.4610 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  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 27 28  2  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
 28  2  1  0  0  0  0
 17  4  1  0  0  0  0
 26  4  1  0  0  0  0
 17  8  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  6  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
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 19 49  1  0  0  0  0
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 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  6  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
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 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
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 25 62  1  0  0  0  0
 26 63  1  1  0  0  0
 27 64  1  0  0  0  0
 31 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008192

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])O[C@]4([H])[C@@](C(=O)O[C@@]24C([H])([H])[C@]1([H])C([H])([H])[H])(C(=O)[C@@]3([H])C([H])([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O7/c1-12-6-5-7-15-9-16(20(27)28)14(3)10-24(15)21-23(4,22(29)31-24)19(26)17(11-25)18(30-21)13(2)8-12/h9,12-15,17-18,21,25H,5-8,10-11H2,1-4H3,(H,27,28)/t12-,13-,14+,15+,17+,18-,21-,23+,24+/m1/s1

> <INCHI_KEY>
HGKUHIRTTIFEDN-UTSAFVJLSA-N

> <FORMULA>
C24H34O7

> <MOLECULAR_WEIGHT>
434.529

> <EXACT_MASS>
434.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.234088403957685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,6S,10R,12R,13R,14S,16R,19R)-14-(hydroxymethyl)-3,10,12,16-tetramethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0^{1,6}.0^{16,19}]icos-4-ene-4-carboxylic acid

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
3.603790061666666

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.296752618368473

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.317271734653114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6980304292451365

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
112.10369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,6S,10R,12R,13R,14S,16R,19R)-14-(hydroxymethyl)-3,10,12,16-tetramethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0^{1,6}.0^{16,19}]icos-4-ene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
    2.6813   -0.3092   -2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    0.4292   -1.5792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7610    0.9380   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6473    2.6913    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    3.8686    1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    2.3176    1.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3055    2.6915    2.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    2.8770    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0524    2.1448   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8226   -0.1581   -0.0649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2149    0.3532   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3383   -2.6215    0.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7991   -3.7913    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -2.7514   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -2.4571    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -1.7953    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -0.8443    0.8366 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5008   -0.9668    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -0.3696   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.5120   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.0179   -2.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5210    1.8204    3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0767    1.7747   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5010   -3.4558    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8610   -1.2620   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -2.5977   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -0.9871    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137   -1.5297    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927   -0.7639    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28  2  1  0
 17  4  1  0
 26  4  1  0
 17  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  3 36  1  0
  3 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  1
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 15 45  1  1
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 18 47  1  6
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 22 55  1  0
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 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  1
 27 64  1  0
 31 65  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       2.681  -0.309  -2.886  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.005   0.429  -1.579  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.761   0.938  -0.904  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.682   0.580   0.546  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.409   1.536   1.265  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.647   2.691   1.221  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.079   3.869   1.168  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.219   2.318   1.247  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.306   2.692   2.617  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.585   2.877   0.156  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.265   3.862  -0.470  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.883   2.194  -0.214  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.052   2.145  -1.718  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.055   3.488  -2.157  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.843   0.851   0.417  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.566   0.319   0.117  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.286   0.813   1.068  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.823  -0.158  -0.065  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.215   0.353  -0.187  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.711  -1.365   0.876  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.338  -2.622   0.187  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.799  -3.791   1.062  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.943  -2.751  -0.263  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.121  -2.457   0.733  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.268  -1.795   0.042  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.069  -0.844   0.837  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.501  -0.967   0.403  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.889  -0.370  -0.708  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.289  -0.512  -1.097  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.737   0.018  -2.128  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.195  -1.250  -0.331  0.00  0.00           O+0
HETATM   32  H   UNK     0       3.616  -0.334  -3.466  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.866   0.230  -3.372  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.428  -1.375  -2.662  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.632   1.307  -1.920  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.757   2.069  -0.950  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.825   0.669  -1.477  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.273   3.239   2.455  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.406   3.331   3.181  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.521   1.820   3.249  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.680   2.791   0.251  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.283   1.544  -2.211  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.077   1.775  -1.909  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.476   4.041  -1.435  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.970   0.954   1.515  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.135   0.381   2.078  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.489  -0.546  -1.067  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.352   1.409   0.090  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.850  -0.247   0.528  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.648   0.108  -1.195  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.098  -1.139   1.764  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.757  -1.508   1.280  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.992  -2.697  -0.734  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.714  -4.747   0.498  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.318  -3.799   2.038  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.897  -3.628   1.203  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.822  -3.794  -0.682  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.809  -2.095  -1.173  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.501  -3.456   1.109  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.231  -1.943   1.642  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.861  -1.262  -0.846  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.929  -2.598  -0.403  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.039  -0.987   1.928  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.214  -1.530   0.977  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.593  -0.764   0.461  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   28   35                                             
CONECT    3    2    4   36   37                                             
CONECT    4    3    5   17   26                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   17                                             
CONECT    9    8   38   39   40                                             
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15   41                                             
CONECT   13   12   14   42   43                                             
CONECT   14   13   44                                                       
CONECT   15   12   16   18   45                                             
CONECT   16   15   17                                                       
CONECT   17   16    4    8   46                                             
CONECT   18   15   19   20   47                                             
CONECT   19   18   48   49   50                                             
CONECT   20   18   21   51   52                                             
CONECT   21   20   22   23   53                                             
CONECT   22   21   54   55   56                                             
CONECT   23   21   24   57   58                                             
CONECT   24   23   25   59   60                                             
CONECT   25   24   26   61   62                                             
CONECT   26   25   27    4   63                                             
CONECT   27   26   28   64                                                  
CONECT   28   27   29    2                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   65                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   31                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
    2.6813   -0.3092   -2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    0.4292   -1.5792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7610    0.9380   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    0.5797    0.5462 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4094    1.5360    1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    2.6913    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    3.8686    1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    2.3176    1.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3055    2.6915    2.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    2.8770    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    3.8620   -0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    2.1944   -0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0524    2.1448   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    3.4878   -2.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    0.8505    0.4167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5655    0.3194    0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    0.8125    1.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8226   -0.1581   -0.0649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2149    0.3532   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -1.3646    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -2.6215    0.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7991   -3.7913    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -2.7514   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -2.4571    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -1.7953    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -0.8443    0.8366 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5008   -0.9668    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -0.3696   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.5120   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.0179   -2.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947   -1.2504   -0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -0.3344   -3.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    0.2300   -3.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -1.3747   -2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3066   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    2.0692   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6688   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    3.2394    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    3.3307    3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    1.8204    3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    2.7913    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    1.5444   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    1.7747   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    4.0412   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698    0.9541    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    0.3811    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.5460   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    1.4093    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -0.2474    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    0.1082   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -1.1391    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -1.5078    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -2.6972   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -4.7472    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -3.7985    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -3.6280    1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -3.7942   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.0951   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -3.4558    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -1.9434    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -1.2620   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -2.5977   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -0.9871    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137   -1.5297    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927   -0.7639    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28  2  1  0
 17  4  1  0
 26  4  1  0
 17  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  3 36  1  0
  3 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  1
 17 46  1  1
 18 47  1  6
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  6
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  1
 27 64  1  0
 31 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,3S,6S,10R,12R,13R,14S,16R,19R)-14-(Hydroxymethyl)-3,10,12,16-tetramethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0,.0,]icos-4-ene-4-carboxylate	Generator

Chemical Formula

C₂₄H₃₄O₇

Average Mass

434.5290 Da

Monoisotopic Mass

434.23045 Da

IUPAC Name

(1S,3S,6S,10R,12R,13R,14S,16R,19R)-14-(hydroxymethyl)-3,10,12,16-tetramethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0^{1,6}.0^{16,19}]icos-4-ene-4-carboxylic acid

Traditional Name

(1S,3S,6S,10R,12R,13R,14S,16R,19R)-14-(hydroxymethyl)-3,10,12,16-tetramethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0^{1,6}.0^{16,19}]icos-4-ene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@]23OC(=O)[C@]4(C)[C@H]2O[C@@H]([C@H](CO)C4=O)[C@H](C)C[C@H](C)CCC[C@H]3C=C1C(O)=O

InChI Identifier

InChI=1S/C24H34O7/c1-12-6-5-7-15-9-16(20(27)28)14(3)10-24(15)21-23(4,22(29)31-24)19(26)17(11-25)18(30-21)13(2)8-12/h9,12-15,17-18,21,25H,5-8,10-11H2,1-4H3,(H,27,28)/t12-,13-,14+,15+,17+,18-,21-,23+,24+/m1/s1

InChI Key

HGKUHIRTTIFEDN-UTSAFVJLSA-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	19132063

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Pyran
Furan
Oxolane
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.45	ALOGPS
logP	3.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	112.1 m³·mol⁻¹	ChemAxon
Polarizability	46.23 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA005393

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25243528

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang C, Ondeyka JG, Zink DL, Basilio A, Vicente F, Salazar O, Genilloud O, Dorso K, Motyl M, Byrne K, Singh SB: Discovery of okilactomycin and congeners from Streptomyces scabrisporus by antisense differential sensitivity assay targeting ribosomal protein S4. J Antibiot (Tokyo). 2009 Feb;62(2):55-61. doi: 10.1038/ja.2008.8. Epub 2009 Jan 9. [PubMed:19132063 ]

Showing NP-Card for Okilactomycin A (NP0008192)

MOL for NP0008192 (Okilactomycin A)

3D MOL for NP0008192 (Okilactomycin A)

3D SDF for NP0008192 (Okilactomycin A)

3D-SDF for NP0008192 (Okilactomycin A)

PDB for NP0008192 (Okilactomycin A)

3D PDB for NP0008192 (Okilactomycin A)

SMILES for NP0008192 (Okilactomycin A)

INCHI for NP0008192 (Okilactomycin A)

Structure for NP0008192 (Okilactomycin A)

3D Structure for NP0008192 (Okilactomycin A)