NP-MRD: Showing NP-Card for Cysfluoretin (NP0022809)

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Record Information

Version

2.0

Created at

2021-01-06 07:58:28 UTC

Updated at

2021-07-15 17:40:03 UTC

NP-MRD ID

NP0022809

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cysfluoretin

Provided By

NPAtlas

Description

Cysfluoretin is found in Streptomyces. Cysfluoretin was first documented in 1993 (PMID: 8226325). Based on a literature review very few articles have been published on Cysfluoretin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105373D          

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   -4.2160   -1.2423   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -1.7871   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3822   -1.3116   -0.4402 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.4010   -1.3738    0.9888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6087    0.0795    0.7533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6420    0.7175   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986    1.7192   -0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3281    5.1580    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    5.3919   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    3.5431   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    0.9446   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    2.6880   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    0.7194    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    0.0937    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -0.9721    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    0.0722    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2734   -0.8617   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7681    0.6589   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631    0.6166    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -2.2934    3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -0.6123   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896    2.9129   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824   -3.9463   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -1.7802    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -2.0006   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -1.8622   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607   -3.8565   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -5.1638   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3869   -1.8806    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9736   -1.5551    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    0.2761    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    0.6173    1.7409 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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 19  3  1  0  0  0  0
 27 20  1  0  0  0  0
 28 18  1  0  0  0  0
 34 23  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  4 39  1  0  0  0  0
  6 40  1  0  0  0  0
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  8 42  1  0  0  0  0
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  9 44  1  6  0  0  0
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 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])SC([H])([H])C1=C([H])C2=C(C3=C(O[H])C4=C(C(O[H])=C3C2([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C4=O)C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO8S/c1-11(27)26-15(25(31)32)10-35-9-12-6-13-8-14-20(19(13)18(7-12)34-3)24(30)21-16(28)4-5-17(33-2)22(21)23(14)29/h6-7,15,17,29-30H,4-5,8-10H2,1-3H3,(H,26,27)(H,31,32)/t15-,17+/m1/s1

> <INCHI_KEY>
XSTMCEQPHBSFEK-UHFFFAOYSA-N

> <FORMULA>
C25H27NO8S

> <MOLECULAR_WEIGHT>
501.55

> <EXACT_MASS>
501.145738007

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.61403448111393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-({[(9S)-5,10-dihydroxy-4,9-dimethoxy-6-oxo-6H,7H,8H,9H,11H-cyclohexa[b]fluoren-2-yl]methyl}sulfanyl)-2-acetamidopropanoic acid

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.6675575736666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.502123775863893

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6194313011621384

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9963971964106784

> <JCHEM_POLAR_SURFACE_AREA>
142.39000000000001

> <JCHEM_REFRACTIVITY>
130.75599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-({[(9S)-5,10-dihydroxy-4,9-dimethoxy-6-oxo-7H,8H,9H,11H-cyclohexa[b]fluoren-2-yl]methyl}sulfanyl)-2-acetamidopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   -0.6228    4.7394   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    3.3941   -0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2164    2.5466   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    1.5136   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    1.7486   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    1.9520    0.6735 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    0.4707    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -0.6488    1.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5798   -0.2640    0.9450 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462   -0.3401   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498    0.0437   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043   -0.7517   -1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -1.8516    1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.4072    2.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -2.3824    2.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    0.2241   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176   -0.0271   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    1.0369   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    0.4082   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    0.9692   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    2.3367   -0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    0.1579   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -1.2423   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -1.7871   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -3.1149   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -0.9484   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -1.3116   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -2.0072   -0.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3171   -3.3369    0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928   -4.0975   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4010   -1.3738    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087    0.0795    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    0.7175   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986    1.7192   -0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    4.8798   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    5.1580    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    5.3919   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    3.5431   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    0.9446   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8389    0.7194    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    0.0937    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -0.9721    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    0.0722    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2734   -0.8617   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7681    0.6589   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631    0.6166    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -2.2934    3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -0.6123   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896    2.9129   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824   -3.9463   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -1.7802    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -2.0006   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -1.8622   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607   -3.8565   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -5.1638   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9831   -3.9147   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3869   -1.8806    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9736   -1.5551    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    0.2761    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    0.6173    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 19  3  1  0
 27 20  1  0
 28 18  1  0
 34 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 16 49  1  0
 17 50  1  0
 22 51  1  0
 26 52  1  0
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 28 54  1  0
 29 55  1  6
 31 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  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      -0.623   4.739  -0.764  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.017   3.394  -0.658  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.139   2.333  -0.665  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.216   2.547  -0.782  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.129   1.514  -0.793  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.596   1.749  -0.920  0.00  0.00           C+0
HETATM    7  S   UNK     0       4.390   1.952   0.674  0.00  0.00           S+0
HETATM    8  C   UNK     0       4.362   0.471   1.679  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.191  -0.649   1.085  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.580  -0.264   0.945  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.246  -0.340  -0.309  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.650   0.044  -0.473  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.604  -0.752  -1.308  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.074  -1.852   1.973  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.074  -2.407   2.495  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.829  -2.382   2.237  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.671   0.224  -0.685  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.318  -0.027  -0.567  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.594   1.037  -0.557  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.908   0.408  -0.422  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.187   0.969  -0.357  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.312   2.337  -0.424  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.294   0.158  -0.229  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.216  -1.242  -0.158  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.962  -1.787  -0.221  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.736  -3.115  -0.162  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.818  -0.948  -0.353  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.382  -1.312  -0.440  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.476  -2.007  -0.036  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.317  -3.337   0.122  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.893  -4.098  -0.903  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.401  -1.374   0.989  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.609   0.080   0.753  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.642   0.718  -0.157  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.899   1.719  -0.882  0.00  0.00           O+0
HETATM   36  H   UNK     0       0.213   4.880  -1.504  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.328   5.158   0.232  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.440   5.392  -1.135  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.615   3.543  -0.869  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.061   0.945  -1.539  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.733   2.688  -1.498  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.839   0.719   2.658  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.352   0.094   1.902  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.832  -0.972   0.088  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.063   0.072   1.816  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.273  -0.862  -0.632  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.768   0.659  -1.403  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.063   0.617   0.366  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.385  -2.293   3.141  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.353  -0.612  -0.690  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.090   2.913  -0.388  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.182  -3.946  -0.078  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.122  -1.780   0.538  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.186  -2.001  -1.287  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.035  -1.862  -1.017  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.461  -3.857  -1.890  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.727  -5.164  -0.691  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.983  -3.915  -0.969  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.387  -1.881   0.983  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.974  -1.555   1.998  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.644   0.276   0.402  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.498   0.617   1.741  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7   40   41                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   42   43                                             
CONECT    9    8   10   14   44                                             
CONECT   10    9   11   45                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   46   47   48                                             
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   49                                                       
CONECT   17    5   18   50                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20    3                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   51                                                       
CONECT   23   21   24   34                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   52                                                       
CONECT   27   25   28   20                                                  
CONECT   28   27   18   53   54                                             
CONECT   29   24   30   32   55                                             
CONECT   30   29   31                                                       
CONECT   31   30   56   57   58                                             
CONECT   32   29   33   59   60                                             
CONECT   33   32   34   61   62                                             
CONECT   34   33   35   23                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   22                                                            
CONECT   52   26                                                            
CONECT   53   28                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   31                                                            
CONECT   57   31                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   33                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

RDKit          3D

62 65  0  0  0  0  0  0  0  0999 V2000
   -0.6228    4.7394   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    3.3941   -0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    2.3334   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.5466   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    1.5136   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    1.7486   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    1.9520    0.6735 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    0.4707    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -0.6488    1.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5798   -0.2640    0.9450 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462   -0.3401   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498    0.0437   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043   -0.7517   -1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -1.8516    1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.4072    2.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -2.3824    2.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    0.2241   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176   -0.0271   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    1.0369   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    0.4082   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    0.9692   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    2.3367   -0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    0.1579   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -1.2423   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -1.7871   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -3.1149   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -0.9484   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -1.3116   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -2.0072   -0.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3171   -3.3369    0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928   -4.0975   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4010   -1.3738    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087    0.0795    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    0.7175   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986    1.7192   -0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    4.8798   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    5.1580    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    5.3919   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    3.5431   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    0.9446   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    2.6880   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    0.7194    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    0.0937    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -0.9721    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    0.0722    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2734   -0.8617   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7681    0.6589   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631    0.6166    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -2.2934    3.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -0.6123   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896    2.9129   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824   -3.9463   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -1.7802    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -2.0006   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -1.8622   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607   -3.8565   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -5.1638   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9831   -3.9147   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3869   -1.8806    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9736   -1.5551    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    0.2761    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    0.6173    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 19  3  1  0
 27 20  1  0
 28 18  1  0
 34 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 16 49  1  0
 17 50  1  0
 22 51  1  0
 26 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  6
 31 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
7,8,9,11-Tetrahydro-5,10-dihydroxy-4,9-dimethoxy-2-(4-acetamido-4-carboxy-2-thiabutyl)-6H-benzo(b)fluoren-6-one	MeSH
Cysfluoretin	MeSH
3-[({5,10-dihydroxy-4,9-dimethoxy-6-oxo-6H,7H,8H,9H,11H-cyclohexa[b]fluoren-2-yl}methyl)sulfanyl]-2-[(1-hydroxyethylidene)amino]propanoate	Generator
3-[({5,10-dihydroxy-4,9-dimethoxy-6-oxo-6H,7H,8H,9H,11H-cyclohexa[b]fluoren-2-yl}methyl)sulphanyl]-2-[(1-hydroxyethylidene)amino]propanoate	Generator
3-[({5,10-dihydroxy-4,9-dimethoxy-6-oxo-6H,7H,8H,9H,11H-cyclohexa[b]fluoren-2-yl}methyl)sulphanyl]-2-[(1-hydroxyethylidene)amino]propanoic acid	Generator

Chemical Formula

C₂₅H₂₇NO₈S

Average Mass

501.5500 Da

Monoisotopic Mass

501.14574 Da

IUPAC Name

(2S)-3-({[(9S)-5,10-dihydroxy-4,9-dimethoxy-6-oxo-6H,7H,8H,9H,11H-cyclohexa[b]fluoren-2-yl]methyl}sulfanyl)-2-acetamidopropanoic acid

Traditional Name

(2S)-3-({[(9S)-5,10-dihydroxy-4,9-dimethoxy-6-oxo-7H,8H,9H,11H-cyclohexa[b]fluoren-2-yl]methyl}sulfanyl)-2-acetamidopropanoic acid

CAS Registry Number

Not Available

SMILES

COC1CCC(=O)C2=C(O)C3=C(CC4=CC(CSCC(NC(C)=O)C(O)=O)=CC(OC)=C34)C(O)=C12

InChI Identifier

InChI=1S/C25H27NO8S/c1-11(27)26-15(25(31)32)10-35-9-12-6-13-8-14-20(19(13)18(7-12)34-3)24(30)21-16(28)4-5-17(33-2)22(21)23(14)29/h6-7,15,17,29-30H,4-5,8-10H2,1-3H3,(H,26,27)(H,31,32)

InChI Key

XSTMCEQPHBSFEK-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, 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	8226325

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. MI384-DF12	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Cysteine or derivatives
Alpha-amino acid or derivatives
Tetralin
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Vinylogous acid
Ketone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.3	ALOGPS
logP	2.67	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.39 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	130.76 m³·mol⁻¹	ChemAxon
Polarizability	52.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017048

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016881

Chemspider ID

8046325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9870634

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Aoyama T, Zhao W, Kojima F, Muraoka Y, Naganawa H, Takeuchi T, Aoyagi T: Cysfluoretin, a new inhibitor of glutathione S-transferase, produced by Streptomyces sp. MI384-DF12. J Antibiot (Tokyo). 1993 Sep;46(9):1471-4. doi: 10.7164/antibiotics.46.1471. [PubMed:8226325 ]

Showing NP-Card for Cysfluoretin (NP0022809)

MOL for NP0022809 (Cysfluoretin)

3D MOL for NP0022809 (Cysfluoretin)

3D SDF for NP0022809 (Cysfluoretin)

3D-SDF for NP0022809 (Cysfluoretin)

PDB for NP0022809 (Cysfluoretin)

3D PDB for NP0022809 (Cysfluoretin)

SMILES for NP0022809 (Cysfluoretin)

INCHI for NP0022809 (Cysfluoretin)

Structure for NP0022809 (Cysfluoretin)

3D Structure for NP0022809 (Cysfluoretin)