NP-MRD: Showing NP-Card for FGFC7 (NP0016765)

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Record Information

Version

2.0

Created at

2021-01-06 01:39:54 UTC

Updated at

2021-07-15 17:23:37 UTC

NP-MRD ID

NP0016765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FGFC7

Provided By

NPAtlas

Description

FGFC7 belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. FGFC7 is found in Stachybotrys and Stachybotrys longispora. FGFC7 was first documented in 2017 (PMID: 28678182). Based on a literature review very few articles have been published on FGFC7.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104173D          

 74 76  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 18 60  1  0
 19 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  6
 27 65  1  0
 28 66  1  1
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  1
 35 74  1  0
M  END


  Mrv1652306242104173D          

 74 76  0  0  0  0            999 V2000
   -8.3621    0.4977    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087    1.8662    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7890    3.0171    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447    2.0147   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442    0.8365   -0.6756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5305    0.9837    0.0183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6594   -0.2042   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941   -1.5565    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    0.0149   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -0.9867   -1.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1412   -0.7590   -0.7676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0422   -0.7570    0.6958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7708    0.2886    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.3326    0.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4471   -1.3278    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602   -2.6588    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -3.5632   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -4.9041   -0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118   -3.1577   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618   -1.8250   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.9100   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016    0.4348   -0.1069 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5816    0.2953   -0.7052 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185    1.3580   -0.9822 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9477    2.2779   -2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485    3.2775   -2.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    2.0092   -2.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143    2.1006    0.2118 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9775    2.7923    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115    3.0658   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7543   -1.1105   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -1.5503   -1.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -3.1577    0.8053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1036   -2.0676    1.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3990   -2.5126    1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5973   -2.3831   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8372   -2.0389   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1922    0.2514   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    0.5843    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7156   -0.1280    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    0.6010    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -0.0728    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -5.5772   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -3.8671   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.7860    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    1.1162   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470    0.9357   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    1.2024   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    1.3855    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    3.8058    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    3.0109    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888    2.3046    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2515    3.6021    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -3.6598    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -3.9304    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -1.9098    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -3.4387    1.2568 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
  2  4  2  3  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
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
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 25 26  2  0  0  0  0
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 31 32  2  0  0  0  0
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 34 12  1  0  0  0  0
 21 15  1  0  0  0  0
 31 20  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
  3 39  1  0  0  0  0
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 27 65  1  0  0  0  0
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 30 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  1  0  0  0
 35 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C3([H])[H])C1([H])[H])[C@@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO6/c1-16(2)8-6-9-17(3)10-7-11-28(5)14-21-19(13-24(28)32)23(31)12-20-22(21)15-29(26(20)33)25(18(4)30)27(34)35/h8,10,12,18,24-25,30-32H,6-7,9,11,13-15H2,1-5H3,(H,34,35)/b17-10+/t18-,24-,25+,28+/m0/s1

> <INCHI_KEY>
DPPLDRGYWWTAQV-DJQOJVAWSA-N

> <FORMULA>
C28H39NO6

> <MOLECULAR_WEIGHT>
485.621

> <EXACT_MASS>
485.27773798

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.223483183343745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-[(7S,8R)-8-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5,7-dihydroxy-8-methyl-3-oxo-1H,2H,3H,6H,7H,8H,9H-cyclohexa[e]isoindol-2-yl]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.263250735333334

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.02421799395565

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.402604161260137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6794579352764085

> <JCHEM_POLAR_SURFACE_AREA>
118.3

> <JCHEM_REFRACTIVITY>
137.63289999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-[(7S,8R)-8-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5,7-dihydroxy-8-methyl-3-oxo-1H,6H,7H,9H-cyclohexa[e]isoindol-2-yl]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
   -8.3621    0.4977    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087    1.8662    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7890    3.0171    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447    2.0147   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442    0.8365   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    0.9837    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594   -0.2042   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941   -1.5565    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    0.0149   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -0.9867   -1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0422   -0.7570    0.6958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7708    0.2886    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3016    0.4348   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816    0.2953   -0.7052 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185    1.3580   -0.9822 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9477    2.2779   -2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485    3.2775   -2.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0143    2.1006    0.2118 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9775    2.7923    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115    3.0658   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7543   -1.1105   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -1.5503   -1.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1036   -2.0676    1.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5973   -2.3831   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    1.0586   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -0.8524   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372   -2.0389   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -1.5069   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    0.2514   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    0.5843    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    1.1879    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -0.1280    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    0.6010    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -0.0728    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -5.5772   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -3.8671   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.7860    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    1.1162   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470    0.9357   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    1.2024   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    1.3855    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    3.8058    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    3.0109    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888    2.3046    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2515    3.6021    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -3.6598    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -3.9304    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -1.9098    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -3.4387    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
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 12 14  1  0
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 15 16  2  0
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 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
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 22 23  1  0
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 25 26  2  0
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 23 31  1  0
 31 32  2  0
 16 33  1  0
 33 34  1  0
 34 35  1  0
 34 12  1  0
 21 15  1  0
 31 20  1  0
  1 36  1  0
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  8 47  1  0
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 30 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  1
 35 74  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      -8.362   0.498   0.587  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.909   1.866   0.188  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.789   3.017   0.463  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.745   2.015  -0.395  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.844   0.837  -0.676  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.531   0.984   0.018  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.659  -0.204  -0.296  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.094  -1.557   0.077  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.510   0.015  -0.908  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.508  -0.987  -1.309  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.141  -0.759  -0.768  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.042  -0.757   0.696  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.771   0.289   1.423  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.505  -0.333   0.935  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.447  -1.328   0.382  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.060  -2.659   0.335  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.961  -3.563  -0.187  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.612  -4.904  -0.252  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.212  -3.158  -0.650  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.562  -1.825  -0.587  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.678  -0.910  -0.070  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.302   0.435  -0.107  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.582   0.295  -0.705  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.519   1.358  -0.982  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.948   2.278  -2.019  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.548   3.277  -2.439  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.692   2.009  -2.540  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.014   2.101   0.212  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.978   2.792   1.026  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.912   3.066  -0.262  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.754  -1.111  -0.990  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.810  -1.550  -1.507  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.755  -3.158   0.805  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.104  -2.068   1.396  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.399  -2.513   1.563  0.00  0.00           O+0
HETATM   36  H   UNK     0      -7.588   0.091   1.273  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.398  -0.171  -0.290  0.00  0.00           H+0
HETATM   38  H   UNK     0      -9.344   0.535   1.076  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.705   3.301   1.543  0.00  0.00           H+0
HETATM   40  H   UNK     0      -9.829   2.774   0.184  0.00  0.00           H+0
HETATM   41  H   UNK     0      -8.505   3.918  -0.118  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.418   3.001  -0.682  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.333  -0.094  -0.368  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.658   0.881  -1.783  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.724   0.996   1.127  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.007   1.921  -0.209  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.988  -1.715   1.192  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.191  -1.696  -0.094  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.597  -2.383  -0.433  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.262   1.059  -1.152  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.402  -0.852  -2.438  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.837  -2.039  -1.222  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.537  -1.507  -1.224  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.192   0.251  -1.141  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.187   0.584   2.334  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.897   1.188   0.817  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.716  -0.128   1.832  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.631   0.601   0.332  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.687  -0.073   1.979  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.262  -5.577  -0.632  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.915  -3.867  -1.058  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.303   0.786   0.950  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.621   1.116  -0.666  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.447   0.936  -1.476  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.577   1.202  -3.146  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.548   1.385   0.863  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.389   3.806   1.317  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.037   3.011   0.521  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.789   2.305   2.007  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.252   3.602   0.508  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.176  -3.660   0.003  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.950  -3.930   1.581  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.297  -1.910   2.442  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.546  -3.439   1.257  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   39   40   41                                             
CONECT    4    2    5   42                                                  
CONECT    5    4    6   43   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   47   48   49                                             
CONECT    9    7   10   50                                                  
CONECT   10    9   11   51   52                                             
CONECT   11   10   12   53   54                                             
CONECT   12   11   13   14   34                                             
CONECT   13   12   55   56   57                                             
CONECT   14   12   15   58   59                                             
CONECT   15   14   16   21                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   60                                                       
CONECT   19   17   20   61                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   22   15                                                  
CONECT   22   21   23   62   63                                             
CONECT   23   22   24   31                                                  
CONECT   24   23   25   28   64                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   65                                                       
CONECT   28   24   29   30   66                                             
CONECT   29   28   67   68   69                                             
CONECT   30   28   70                                                       
CONECT   31   23   32   20                                                  
CONECT   32   31                                                            
CONECT   33   16   34   71   72                                             
CONECT   34   33   35   12   73                                             
CONECT   35   34   74                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
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    0.1922    0.2514   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    0.5843    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    1.1879    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -0.1280    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    0.6010    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -0.0728    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -5.5772   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -3.8671   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.7860    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    1.1162   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470    0.9357   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    1.2024   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    1.3855    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    3.8058    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    3.0109    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888    2.3046    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2515    3.6021    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -3.6598    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -3.9304    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -1.9098    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -3.4387    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 23 31  1  0
 31 32  2  0
 16 33  1  0
 33 34  1  0
 34 35  1  0
 34 12  1  0
 21 15  1  0
 31 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 18 60  1  0
 19 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  6
 27 65  1  0
 28 66  1  1
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  1
 35 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3S)-2-[(7S,8R)-8-[(3E)-4,8-Dimethylnona-3,7-dien-1-yl]-5,7-dihydroxy-8-methyl-3-oxo-1H,2H,3H,6H,7H,8H,9H-cyclohexa[e]isoindol-2-yl]-3-hydroxybutanoate	Generator

Chemical Formula

C₂₈H₃₉NO₆

Average Mass

485.6210 Da

Monoisotopic Mass

485.27774 Da

IUPAC Name

(2R,3S)-2-[(7S,8R)-8-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5,7-dihydroxy-8-methyl-3-oxo-1H,2H,3H,6H,7H,8H,9H-cyclohexa[e]isoindol-2-yl]-3-hydroxybutanoic acid

Traditional Name

(2R,3S)-2-[(7S,8R)-8-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5,7-dihydroxy-8-methyl-3-oxo-1H,6H,7H,9H-cyclohexa[e]isoindol-2-yl]-3-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@@H](N1CC2=C3C[C@@](C)(CC\C=C(/C)CCC=C(C)C)[C@@H](O)CC3=C(O)C=C2C1=O)C(O)=O

InChI Identifier

InChI=1S/C28H39NO6/c1-16(2)8-6-9-17(3)10-7-11-28(5)14-21-19(13-24(28)32)23(31)12-20-22(21)15-29(26(20)33)25(18(4)30)27(34)35/h8,10,12,18,24-25,30-32H,6-7,9,11,13-15H2,1-5H3,(H,34,35)/b17-10+/t18-,24-,25+,28+/m0/s1

InChI Key

DPPLDRGYWWTAQV-DJQOJVAWSA-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
Stachybotrys	NPAtlas	28678182
Stachybotrys longispora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Tetralin
Monoterpenoid
Isoindolone
Aromatic monoterpenoid
Alpha-amino acid or derivatives
Isoindole
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Benzenoid
Hydroxy acid
Tertiary carboxylic acid amide
Secondary alcohol
Lactam
Carboxamide group
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.41	ALOGPS
logP	4.26	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.63 m³·mol⁻¹	ChemAxon
Polarizability	55.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA023211

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439237

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590500

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yin Y, Fu Q, Wu W, Cai M, Zhou X, Zhang Y: Producing Novel Fibrinolytic Isoindolinone Derivatives in Marine Fungus Stachybotrys longispora FG216 by the Rational Supply of Amino Compounds According to Its Biosynthesis Pathway. Mar Drugs. 2017 Jul 5;15(7). pii: md15070214. doi: 10.3390/md15070214. [PubMed:28678182 ]

Showing NP-Card for FGFC7 (NP0016765)

MOL for NP0016765 (FGFC7)

3D MOL for NP0016765 (FGFC7)

3D SDF for NP0016765 (FGFC7)

3D-SDF for NP0016765 (FGFC7)

PDB for NP0016765 (FGFC7)

3D PDB for NP0016765 (FGFC7)

SMILES for NP0016765 (FGFC7)

INCHI for NP0016765 (FGFC7)

Structure for NP0016765 (FGFC7)

3D Structure for NP0016765 (FGFC7)