NP-MRD: Showing NP-Card for 15-deoxygoyazensolide (NP0030554)

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Record Information

Version

2.0

Created at

2021-06-19 21:53:00 UTC

Updated at

2021-06-29 23:58:35 UTC

NP-MRD ID

NP0030554

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-deoxygoyazensolide

Provided By

JEOL Database JEOL Logo

Description

CHEMBL4159192 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 15-deoxygoyazensolide is found in Calea axillaris, Eremanthus erythropappus, Helianthus ciliaris, Lychnophora ericoides, Minasia alpestris, Vanillosmopsis erythropappa Sch. Bip. and Viguiera eriophora ssp.eriophora. 15-deoxygoyazensolide was first documented in 2004 (Heleno, V. C. G., et al.). Based on a literature review very few articles have been published on CHEMBL4159192.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123533D          

 45 47  0  0  0  0            999 V2000
    2.8941    1.3648    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    0.5263    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    0.2087   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.1566    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -0.9636   -0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    0.2427    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -0.3485    1.1968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4863   -0.3102    2.6215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6899   -1.2469    2.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4077   -0.9660    4.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -1.1073    1.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -2.2195    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -3.2501    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -2.7068    2.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -3.3499    3.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -2.0747   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407   -2.8759   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -1.3050   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -0.4187   -1.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0397    0.5527   -2.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    1.7387   -1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    2.6807   -2.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    1.7020   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    2.7498    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    0.3966    0.1370 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1210    1.5952    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    1.8494    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6956    0.7431   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -1.3987    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7055   -0.5506    3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2533   -1.6497    4.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.0800    5.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -4.1781    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3251   -2.7122   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -3.9483   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -1.3148   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.0326   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    2.7433    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    3.6497   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.6255    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  3  0  0  0
 19 20  1  0  0  0  0
 16 17  1  0  0  0  0
  7  6  1  0  0  0  0
 25 23  1  0  0  0  0
 25 19  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  1  2  2  3  0  0  0
  2  4  1  0  0  0  0
  4  6  1  0  0  0  0
  7 25  1  0  0  0  0
  4  5  2  0  0  0  0
 19 18  1  0  0  0  0
  2  3  1  0  0  0  0
 18 16  2  0  0  0  0
 20 21  1  0  0  0  0
  9 14  1  0  0  0  0
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 16 12  1  0  0  0  0
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  9 10  1  1  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  7 31  1  6  0  0  0
 18 41  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 25 45  1  1  0  0  0
 19 42  1  6  0  0  0
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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 13 37  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.8941    1.3648    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    0.5263    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    0.2087   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.1566    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -0.9636   -0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    0.2427    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -0.3485    1.1968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4863   -0.3102    2.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -1.2469    2.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4077   -0.9660    4.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -1.1073    1.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -2.2195    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3020   -2.7068    2.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -3.3499    3.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -2.0747   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407   -2.8759   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4976    1.7387   -1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    2.6807   -2.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    1.7020   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    2.7498    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    0.3966    0.1370 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1210    1.5952    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    1.8494    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -0.8630   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    0.4938   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    0.7431   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -1.3987    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.7265    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -0.5506    3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205    0.0487    4.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533   -1.6497    4.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  3
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 16 17  1  0
  7  6  1  0
 25 23  1  0
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  1  2  2  3
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 19 18  1  0
  2  3  1  0
 18 16  2  0
 20 21  1  0
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 13 37  1  0
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M  END


  Mrv1652306192123533D          

 45 47  0  0  0  0            999 V2000
    2.8941    1.3648    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    0.5263    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    0.2087   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.1566    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -0.9636   -0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2893    2.6807   -2.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    1.7020   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  3  0  0  0
 19 20  1  0  0  0  0
 16 17  1  0  0  0  0
  7  6  1  0  0  0  0
 25 23  1  0  0  0  0
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 25 45  1  1  0  0  0
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 24 43  1  0  0  0  0
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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 13 37  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C(=O)O[C@@]1([H])C([H])([H])[C@]2(OC(=C([H])C2=O)\C(=C([H])/[C@@]2([H])OC(=O)C(=C([H])[H])[C@]12[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3/b10-6-/t13-,14+,16+,19-/m1/s1

> <INCHI_KEY>
RYBHZNMPMHOBAR-MFRWKCHVSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.9504519866967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradeca-1(13),2-dien-9-yl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.6839367543333337

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.881020033563633

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
90.5536

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradeca-1(13),2-dien-9-yl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.8941    1.3648    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    0.5263    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    0.2087   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.1566    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -0.9636   -0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    0.2427    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -0.3485    1.1968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4863   -0.3102    2.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -1.2469    2.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4077   -0.9660    4.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -1.1073    1.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -2.2195    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -3.2501    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -2.7068    2.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -3.3499    3.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -2.0747   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407   -2.8759   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -1.3050   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -0.4187   -1.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0397    0.5527   -2.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    1.7387   -1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    2.6807   -2.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    1.7020   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    2.7498    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    0.3966    0.1370 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1210    1.5952    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    1.8494    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -0.8630   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    0.4938   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    0.7431   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -1.3987    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.7265    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -0.5506    3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205    0.0487    4.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533   -1.6497    4.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.0800    5.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -4.1781    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8989   -2.5954   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251   -2.7122   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -3.9483   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -1.3148   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.0326   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    2.7433    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    3.6497   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.6255    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  3
 19 20  1  0
 16 17  1  0
  7  6  1  0
 25 23  1  0
 25 19  1  0
  9  8  1  0
  8  7  1  0
  1  2  2  3
  2  4  1  0
  4  6  1  0
  7 25  1  0
  4  5  2  0
 19 18  1  0
  2  3  1  0
 18 16  2  0
 20 21  1  0
  9 14  1  0
 21 23  1  0
 12 13  2  0
 14 13  1  0
 16 12  1  0
  9 11  1  0
 12 11  1  0
 21 22  2  0
 14 15  2  0
  9 10  1  1
  8 32  1  0
  8 33  1  0
  7 31  1  6
 18 41  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 25 45  1  1
 19 42  1  6
 24 43  1  0
 24 44  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 13 37  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.894   1.365   1.711  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.692   0.526   0.680  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.764   0.209  -0.318  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.388  -0.157   0.444  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.206  -0.964  -0.455  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.444   0.243   1.333  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.873  -0.349   1.197  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.486  -0.310   2.622  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.690  -1.247   2.843  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.408  -0.966   4.155  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.620  -1.107   1.756  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.408  -2.220   0.955  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.736  -3.250   1.462  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.302  -2.707   2.742  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.660  -3.350   3.557  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.827  -2.075  -0.413  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.041  -2.876  -0.800  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.167  -1.305  -1.304  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.941  -0.419  -1.157  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.040   0.553  -2.221  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.498   1.739  -1.856  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.289   2.681  -2.597  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.254   1.702  -0.401  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.725   2.750   0.245  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.747   0.397   0.137  0.00  0.00           C+0
HETATM   26  H   UNK     0       2.121   1.595   2.437  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.855   1.849   1.859  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.989  -0.863  -0.312  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.447   0.494  -1.326  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.696   0.743  -0.102  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.735  -1.399   0.920  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.782   0.727   2.833  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.706  -0.551   3.356  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.821   0.049   4.164  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.253  -1.650   4.295  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.737  -1.080   5.013  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.422  -4.178   1.024  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.899  -2.595  -0.179  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.325  -2.712  -1.845  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.856  -3.948  -0.673  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.549  -1.315  -2.328  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.067  -1.033  -1.397  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.574   2.743   1.318  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.433   3.650  -0.292  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.737   0.626   0.547  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    1    4    3                                                  
CONECT    3    2   28   29   30                                             
CONECT    4    2    6    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4                                                       
CONECT    7    6    8   25   31                                             
CONECT    8    9    7   32   33                                             
CONECT    9    8   14   11   10                                             
CONECT   10    9   34   35   36                                             
CONECT   11    9   12                                                       
CONECT   12   13   16   11                                                  
CONECT   13   12   14   37                                                  
CONECT   14    9   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17   18   12                                                  
CONECT   17   16   38   39   40                                             
CONECT   18   19   16   41                                                  
CONECT   19   20   25   18   42                                             
CONECT   20   19   21                                                       
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   24   25   21                                                  
CONECT   24   23   43   44                                                  
CONECT   25   23   19    7   45                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   13                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   24                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    2.8941    1.3648    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    0.5263    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    0.2087   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.1566    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -0.9636   -0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    0.2427    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -0.3485    1.1968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4863   -0.3102    2.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -1.2469    2.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4077   -0.9660    4.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -1.1073    1.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -2.2195    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -3.2501    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -2.7068    2.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -3.3499    3.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -2.0747   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407   -2.8759   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -1.3050   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -0.4187   -1.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0397    0.5527   -2.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    1.7387   -1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    2.6807   -2.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    1.7020   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    2.7498    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    0.3966    0.1370 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1210    1.5952    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    1.8494    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -0.8630   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    0.4938   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    0.7431   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -1.3987    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.7265    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -0.5506    3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205    0.0487    4.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533   -1.6497    4.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.0800    5.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -4.1781    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8989   -2.5954   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251   -2.7122   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -3.9483   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -1.3148   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.0326   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    2.7433    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    3.6497   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.6255    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  3
 19 20  1  0
 16 17  1  0
  7  6  1  0
 25 23  1  0
 25 19  1  0
  9  8  1  0
  8  7  1  0
  1  2  2  3
  2  4  1  0
  4  6  1  0
  7 25  1  0
  4  5  2  0
 19 18  1  0
  2  3  1  0
 18 16  2  0
 20 21  1  0
  9 14  1  0
 21 23  1  0
 12 13  2  0
 14 13  1  0
 16 12  1  0
  9 11  1  0
 12 11  1  0
 21 22  2  0
 14 15  2  0
  9 10  1  1
  8 32  1  0
  8 33  1  0
  7 31  1  6
 18 41  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 25 45  1  1
 19 42  1  6
 24 43  1  0
 24 44  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 13 37  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
15-Deoxygoyazensolide	MeSH

Chemical Formula

C₁₉H₂₀O₆

Average Mass

344.3630 Da

Monoisotopic Mass

344.12599 Da

IUPAC Name

(2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradeca-1(13),2-dien-9-yl 2-methylprop-2-enoate

Traditional Name

(2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradeca-1(13),2-dien-9-yl 2-methylprop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C(C(=O)O[C@@]1([H])C([H])([H])[C@]2(OC(=C([H])C2=O)\C(=C([H])/[C@@]2([H])OC(=O)C(=C([H])[H])[C@]12[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3/b10-6-/t13-,14+,16+,19-/m1/s1

InChI Key

RYBHZNMPMHOBAR-MFRWKCHVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Calea axillaris	Plant	KNApSAcK
Eremanthus erythropappus	LOTUS Database	35616633
Helianthus ciliaris	Plant	KNApSAcK
Lychnophora ericoides	LOTUS Database	35616633
Minasia alpestris	LOTUS Database	35616633
Vanillosmopsis erythropappa Sch. Bip.	JEOL database	Heleno, V. C. G., et al, Magn. Reson. Chem. 42, 364 (2004)
Viguiera eriophora ssp.eriophora	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Dihydrofuran
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.76	ALOGPS
logP	2.68	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.55 m³·mol⁻¹	ChemAxon
Polarizability	34.95 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10200376

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14314508

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Heleno, V. C. G., et al. (2004). Heleno, V. C. G., et al, Magn. Reson. Chem. 42, 364 (2004). Mag. Reson. Chem..

Showing NP-Card for 15-deoxygoyazensolide (NP0030554)

MOL for NP0030554 (15-deoxygoyazensolide)

3D MOL for NP0030554 (15-deoxygoyazensolide)

3D SDF for NP0030554 (15-deoxygoyazensolide)

3D-SDF for NP0030554 (15-deoxygoyazensolide)

PDB for NP0030554 (15-deoxygoyazensolide)

3D PDB for NP0030554 (15-deoxygoyazensolide)

SMILES for NP0030554 (15-deoxygoyazensolide)

INCHI for NP0030554 (15-deoxygoyazensolide)

Structure for NP0030554 (15-deoxygoyazensolide)

3D Structure for NP0030554 (15-deoxygoyazensolide)