NP-MRD: Showing NP-Card for Fluostatin G/H (NP0009395)

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Record Information

Version

2.0

Created at

2020-12-09 06:47:26 UTC

Updated at

2021-07-15 17:03:08 UTC

NP-MRD ID

NP0009395

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fluostatin G/H

Provided By

NPAtlas

Description

(3S,4R,6R)-10,13-dihydroxy-6-methyl-7,18-dioxo-5-oxapentacyclo[9.7.0.0²,⁸.0⁴,⁶.0¹²,¹⁷]Octadeca-1,8,10,12(17),13,15-hexaen-3-yl 2-methylpentanoate belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Fluostatin G/H is found in eDNA sp. Based on a literature review very few articles have been published on (3S,4R,6R)-10,13-dihydroxy-6-methyl-7,18-dioxo-5-oxapentacyclo[9.7.0.0²,⁸.0⁴,⁶.0¹²,¹⁷]Octadeca-1,8,10,12(17),13,15-hexaen-3-yl 2-methylpentanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106353D          

 53 57  0  0  0  0            999 V2000
   -4.5386    2.6115    2.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    1.8210    1.4550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2939    1.3226    0.9669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5503    0.5519   -0.2886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4700   -0.6468    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.0556   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    0.4275   -2.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -0.7502   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -1.1694   -1.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0410   -0.8024   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -1.1738   -2.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.8245   -2.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.1107   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786    0.2089   -1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    0.2473   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.0888   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    0.4126    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.3072    1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    1.0855    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    1.7455    3.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    2.3144    3.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305    2.2203    2.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4785    1.5175    1.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    0.9858    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3625   -3.0273   -2.9712 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0052   -4.4245   -2.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -2.9242   -3.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -2.6474   -1.7785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7321    3.7093    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5163   -3.4105   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
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  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  6  0  0  0
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  9 43  1  6  0  0  0
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 29 50  1  0  0  0  0
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 31 53  1  1  0  0  0
M  END

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
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    2.8912    0.2473   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.0888   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    0.4126    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.3072    1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9407    1.7455    3.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    2.3144    3.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305    2.2203    2.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    1.5589    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785    1.5175    1.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242106353D          

 53 57  0  0  0  0            999 V2000
   -4.5386    2.6115    2.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    1.8210    1.4550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2939    1.3226    0.9669 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3629   -0.7502   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6383    2.1740    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797    1.2531   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189   -0.4127   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -1.5339   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.9442    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -0.6672   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -1.1362   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966   -0.0562   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    1.8211    3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    2.8255    4.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    2.6586    3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237    1.9116    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819   -5.1957   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -4.4096   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -4.6057   -3.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -3.4105   -0.9925 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  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31  9  1  0  0  0  0
 16 10  1  0  0  0  0
 25 19  1  0  0  0  0
 31 28  1  0  0  0  0
 25 15  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  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  6  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  9 43  1  6  0  0  0
 12 44  1  0  0  0  0
 14 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 31 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0009395

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C1C1=C(O[H])C([H])=C([H])C([H])=C1C3=O)[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@]1(C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O7/c1-4-6-10(2)23(29)30-20-16-12(21(28)24(3)22(20)31-24)9-14(26)17-15-11(19(27)18(16)17)7-5-8-13(15)25/h5,7-10,20,22,25-26H,4,6H2,1-3H3/t10-,20-,22+,24-/m0/s1

> <INCHI_KEY>
UECRBQDJIASDQW-XCKPJGFKSA-N

> <FORMULA>
C24H22O7

> <MOLECULAR_WEIGHT>
422.433

> <EXACT_MASS>
422.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.190310690000906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R,6R)-10,13-dihydroxy-6-methyl-7,18-dioxo-5-oxapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,17}]octadeca-1(11),2(8),9,12,14,16-hexaen-3-yl (2S)-2-methylpentanoate

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.110615257666666

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.358305901661351

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.489048476009583

> <JCHEM_PKA_STRONGEST_BASIC>
-4.303983065483367

> <JCHEM_POLAR_SURFACE_AREA>
113.43

> <JCHEM_REFRACTIVITY>
110.76149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,6R)-10,13-dihydroxy-6-methyl-7,18-dioxo-5-oxapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,17}]octadeca-1(11),2(8),9,12,14,16-hexaen-3-yl (2S)-2-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
   -4.5386    2.6115    2.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    1.8210    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    1.3226    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503    0.5519   -0.2886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4700   -0.6468    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.0556   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    0.4275   -2.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -0.7502   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -1.1694   -1.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0410   -0.8024   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -1.1738   -2.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.8245   -2.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.1107   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786    0.2089   -1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    0.2473   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.0888   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    0.4126    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.3072    1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    1.0855    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    1.7455    3.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    2.3144    3.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305    2.2203    2.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    1.5589    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785    1.5175    1.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    0.9858    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -1.9784   -3.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -1.7615   -4.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -3.0273   -2.9712 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0052   -4.4245   -2.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -2.9242   -3.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -2.6474   -1.7785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7321    3.7093    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    2.3011    3.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    2.5718    3.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941    2.4924    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766    0.9025    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    0.6869    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    2.1740    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797    1.2531   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189   -0.4127   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -1.5339   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.9442    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -0.6672   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -1.1362   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966   -0.0562   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    1.8211    3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    2.8255    4.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    2.6586    3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237    1.9116    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819   -5.1957   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -4.4096   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -4.6057   -3.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -3.4105   -0.9925 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  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 11 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31  9  1  0
 16 10  1  0
 25 19  1  0
 31 28  1  0
 25 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  6
  5 40  1  0
  5 41  1  0
  5 42  1  0
  9 43  1  6
 12 44  1  0
 14 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 31 53  1  1
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      -4.539   2.611   2.715  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.669   1.821   1.455  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.294   1.323   0.967  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.550   0.552  -0.289  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.470  -0.647   0.007  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.394   0.056  -1.025  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.334   0.428  -2.256  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.363  -0.750  -0.613  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.342  -1.169  -1.424  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.041  -0.802  -1.203  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.908  -1.174  -2.248  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.229  -0.825  -2.199  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.742  -0.111  -1.135  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.079   0.209  -1.148  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.891   0.247  -0.113  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.538  -0.089  -0.127  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.911   0.413   1.082  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.274   0.307   1.425  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.942   1.085   1.860  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.941   1.746   3.077  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.068   2.314   3.619  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.231   2.220   2.922  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.256   1.559   1.692  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.479   1.518   1.066  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.133   0.986   1.141  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.342  -1.978  -3.327  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.696  -1.762  -4.488  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.363  -3.027  -2.971  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.005  -4.425  -2.946  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.982  -2.924  -3.069  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.438  -2.647  -1.779  0.00  0.00           C+0
HETATM   32  H   UNK     0      -4.732   3.709   2.550  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.292   2.301   3.471  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.502   2.572   3.142  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.094   2.492   0.677  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.277   0.903   1.610  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.860   0.687   1.777  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.638   2.174   0.804  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.180   1.253  -0.945  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.519  -0.413  -0.262  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.166  -1.534  -0.587  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.390  -0.944   1.076  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.574  -0.667  -2.448  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.853  -1.136  -3.059  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.697  -0.056  -1.900  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.016   1.821   3.633  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.016   2.825   4.584  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.123   2.659   3.328  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.324   1.912   1.408  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.282  -5.196  -2.652  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.911  -4.410  -2.283  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.372  -4.606  -3.973  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.516  -3.410  -0.993  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   35   36                                             
CONECT    3    2    4   37   38                                             
CONECT    4    3    5    6   39                                             
CONECT    5    4   40   41   42                                             
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   31   43                                             
CONECT   10    9   11   16                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   45                                                       
CONECT   15   13   16   25                                                  
CONECT   16   15   17   10                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21   46                                                  
CONECT   21   20   22   47                                                  
CONECT   22   21   23   48                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   49                                                       
CONECT   25   23   19   15                                                  
CONECT   26   11   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28   50   51   52                                             
CONECT   30   28   31                                                       
CONECT   31   30    9   28   53                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    9                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   24                                                            
CONECT   50   29                                                            
CONECT   51   29                                                            
CONECT   52   29                                                            
CONECT   53   31                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

RDKit          3D

53 57  0  0  0  0  0  0  0  0999 V2000
   -4.5386    2.6115    2.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    1.8210    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    1.3226    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503    0.5519   -0.2886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4700   -0.6468    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.0556   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    0.4275   -2.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -0.7502   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -1.1694   -1.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0410   -0.8024   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -1.1738   -2.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.8245   -2.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.1107   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786    0.2089   -1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    0.2473   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.0888   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    0.4126    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.3072    1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    1.0855    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    1.7455    3.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    2.3144    3.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305    2.2203    2.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    1.5589    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785    1.5175    1.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    0.9858    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -1.9784   -3.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -1.7615   -4.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -3.0273   -2.9712 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0052   -4.4245   -2.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -2.9242   -3.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -2.6474   -1.7785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7321    3.7093    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    2.3011    3.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    2.5718    3.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941    2.4924    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766    0.9025    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    0.6869    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    2.1740    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797    1.2531   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189   -0.4127   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -1.5339   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.9442    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -0.6672   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -1.1362   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966   -0.0562   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    1.8211    3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    2.8255    4.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    2.6586    3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237    1.9116    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819   -5.1957   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -4.4096   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -4.6057   -3.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -3.4105   -0.9925 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  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 11 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31  9  1  0
 16 10  1  0
 25 19  1  0
 31 28  1  0
 25 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  6
  5 40  1  0
  5 41  1  0
  5 42  1  0
  9 43  1  6
 12 44  1  0
 14 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 31 53  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S,4R,6R)-10,13-Dihydroxy-6-methyl-7,18-dioxo-5-oxapentacyclo[9.7.0.0,.0,.0,]octadeca-1,8,10,12(17),13,15-hexaen-3-yl 2-methylpentanoic acid	Generator

Chemical Formula

C₂₄H₂₂O₇

Average Mass

422.4330 Da

Monoisotopic Mass

422.13655 Da

IUPAC Name

(3S,4R,6R)-10,13-dihydroxy-6-methyl-7,18-dioxo-5-oxapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,17}]octadeca-1(11),2(8),9,12,14,16-hexaen-3-yl (2S)-2-methylpentanoate

Traditional Name

(3S,4R,6R)-10,13-dihydroxy-6-methyl-7,18-dioxo-5-oxapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,17}]octadeca-1(11),2(8),9,12,14,16-hexaen-3-yl (2S)-2-methylpentanoate

CAS Registry Number

Not Available

SMILES

CCCC(C)C(=O)O[C@@H]1[C@H]2O[C@@]2(C)C(=O)C2=CC(O)=C3C4=C(C=CC=C4O)C(=O)C3=C12

InChI Identifier

InChI=1S/C24H22O7/c1-4-6-10(2)23(29)30-20-16-12(21(28)24(3)22(20)31-24)9-14(26)17-15-11(19(27)18(16)17)7-5-8-13(15)25/h5,7-10,20,22,25-26H,4,6H2,1-3H3/t10?,20-,22+,24-/m0/s1

InChI Key

UECRBQDJIASDQW-XCKPJGFKSA-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
eDNA sp.	NPAtlas	20690632

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorenes. Fluorenes 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
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
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	4.1	ALOGPS
logP	4.11	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.49	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.76 m³·mol⁻¹	ChemAxon
Polarizability	44.19 Å³	ChemAxon
Number of Rings	5	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

NPA020332

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588795

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fluostatin G/H (NP0009395)

MOL for NP0009395 (Fluostatin G/H)

3D MOL for NP0009395 (Fluostatin G/H)

3D SDF for NP0009395 (Fluostatin G/H)

3D-SDF for NP0009395 (Fluostatin G/H)

PDB for NP0009395 (Fluostatin G/H)

3D PDB for NP0009395 (Fluostatin G/H)

SMILES for NP0009395 (Fluostatin G/H)

INCHI for NP0009395 (Fluostatin G/H)

Structure for NP0009395 (Fluostatin G/H)

3D Structure for NP0009395 (Fluostatin G/H)