NP-MRD: Showing NP-Card for mollicellin C (NP0034684)

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Record Information

Version

2.0

Created at

2021-06-20 18:20:37 UTC

Updated at

2021-06-30 00:05:14 UTC

NP-MRD ID

NP0034684

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mollicellin C

Provided By

JEOL Database JEOL Logo

Description

Mollicellin C belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Mollicellin C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. mollicellin C is found in Chaetomium brasiliense. mollicellin C was first documented in 2009 (Khumkomkhet, P., et al.). Based on a literature review very few articles have been published on Mollicellin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306202120203D          

 50 52  0  0  0  0            999 V2000
   -3.7993   -1.1560   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -0.2086   -1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -0.0550   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -1.1223   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -2.4145   -1.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -0.8787   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    0.4176   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    1.5089   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    2.9150   -2.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.2569   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    2.4032   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    3.2429   -0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    2.4912   -2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578    3.3726   -2.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    4.4010   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6759    3.3746   -3.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    0.6426   -2.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.1652   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.0704   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    2.5084   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    3.3181    0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    0.5999    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.4169    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -0.7614    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -1.6865    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -3.1529    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -1.2114   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -2.1755   -1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -3.1204   -2.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -2.0194   -2.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -1.2115    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -0.8301    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4415    3.5563   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762    1.7703   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    4.4935   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7073    4.3575   -4.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    2.8293   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    2.3509    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7713   -3.6659    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
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 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.7993   -1.1560   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -0.2086   -1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -0.0550   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9104    4.4010   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6759    3.3746   -3.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7774    0.1652   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.0704   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    2.5084   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    3.3181    0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    0.5999    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.4169    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5985   -1.6865    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -3.1529    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -1.2114   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4778   -3.6144    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.6659    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  6  1  0
 24 22  1  0
 22 23  1  0
 18 17  1  0
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 27 25  1  0
 19 20  1  0
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M  END

  Mrv1652306202120203D          

 50 52  0  0  0  0            999 V2000
   -3.7993   -1.1560   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -0.2086   -1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -0.0550   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -1.1223   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -2.4145   -1.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -0.8787   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5957    1.2569   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    2.4032   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0474   -3.3073    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -3.6144    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.6659    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
 24 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 17  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  0  0  0  0
 19 20  1  0  0  0  0
 28 30  1  0  0  0  0
 20 21  2  0  0  0  0
 17  7  1  0  0  0  0
 20 45  1  0  0  0  0
 30  6  1  0  0  0  0
 28 29  2  0  0  0  0
 25 24  2  0  0  0  0
  4  5  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  2  0  0  0  0
  3  2  1  0  0  0  0
 22 19  2  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 18 27  2  0  0  0  0
 11 13  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  2  3  0  0  0
 19 18  1  0  0  0  0
 14 15  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  2  0  0  0  0
 27 28  1  0  0  0  0
 14 16  1  0  0  0  0
 24 47  1  0  0  0  0
 23 46  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
  5 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034684

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=O)C2=C(C(=C1[H])C([H])([H])[H])C(=O)OC1=C(O2)C(=C(C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])=C1O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O8/c1-9(2)6-14(25)16-11(4)18-21(17(26)20(16)28-5)30-22(27)15-10(3)7-13(24)12(8-23)19(15)29-18/h6-8,24,26H,1-5H3

> <INCHI_KEY>
RPSLZGPKLQLZGH-UHFFFAOYSA-N

> <FORMULA>
C22H20O8

> <MOLECULAR_WEIGHT>
412.3894

> <EXACT_MASS>
412.115817616

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.26771431184151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-15-carbaldehyde

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
5.180202602

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.06241378308082

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.257987800296536

> <JCHEM_PKA_STRONGEST_BASIC>
-3.784249563194256

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
110.14109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.7993   -1.1560   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -0.2086   -1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -0.0550   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -1.1223   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -2.4145   -1.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -0.8787   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    0.4176   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    1.5089   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    2.9150   -2.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.2569   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    2.4032   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    3.2429   -0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    2.4912   -2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578    3.3726   -2.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    4.4010   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6759    3.3746   -3.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    0.6426   -2.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.1652   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.0704   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    2.5084   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    3.3181    0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    0.5999    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.4169    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -0.7614    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -1.6865    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -3.1529    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -1.2114   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -2.1755   -1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -3.1204   -2.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -2.0194   -2.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -1.2115    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -0.8301    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641   -2.1396   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -2.9940   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    2.9340   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    3.3467   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    3.5563   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762    1.7703   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    4.4935   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603    4.1471   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    5.3785   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499    2.6336   -4.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713    3.1479   -3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073    4.3575   -4.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    2.8293   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    2.3509    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -1.0968    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474   -3.3073    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -3.6144    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.6659    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  6  1  0
 24 22  1  0
 22 23  1  0
 18 17  1  0
 25 26  1  0
 27 25  1  0
 19 20  1  0
 28 30  1  0
 20 21  2  0
 17  7  1  0
 20 45  1  0
 30  6  1  0
 28 29  2  0
 25 24  2  0
  4  5  1  0
  8  9  1  0
  6  7  2  0
  3  2  1  0
 22 19  2  0
  2  1  1  0
  7  8  1  0
 10 11  1  0
 18 27  2  0
 11 13  1  0
  8 10  2  0
 13 14  2  3
 19 18  1  0
 14 15  1  0
 10  3  1  0
 11 12  2  0
 27 28  1  0
 14 16  1  0
 24 47  1  0
 23 46  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
  5 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.799  -1.156  -0.373  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.439  -0.209  -1.377  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.090  -0.055  -1.566  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.202  -1.122  -1.701  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.655  -2.414  -1.701  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.164  -0.879  -1.865  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.670   0.418  -1.936  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.215   1.509  -1.919  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.296   2.915  -2.095  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.596   1.257  -1.705  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.528   2.403  -1.557  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.303   3.243  -0.695  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.639   2.491  -2.552  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.658   3.373  -2.533  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.910   4.401  -1.465  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.676   3.375  -3.644  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.023   0.643  -2.081  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.777   0.165  -1.029  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.482   1.070  -0.222  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.508   2.508  -0.549  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.021   3.318   0.219  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.199   0.600   0.885  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.893   1.417   1.736  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.250  -0.761   1.168  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.599  -1.687   0.341  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.732  -3.153   0.656  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.875  -1.211  -0.776  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.312  -2.176  -1.743  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.966  -3.120  -2.163  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.974  -2.019  -2.076  0.00  0.00           O+0
HETATM   31  H   UNK     0      -3.065  -1.212   0.438  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.749  -0.830   0.062  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.964  -2.140  -0.822  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.905  -2.994  -1.933  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.174   2.934  -2.747  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.556   3.347  -1.124  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.442   3.556  -2.588  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.576   1.770  -3.363  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.986   4.494  -1.275  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.460   4.147  -0.503  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.537   5.378  -1.786  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.450   2.634  -4.418  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.671   3.148  -3.248  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.707   4.357  -4.125  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.080   2.829  -1.509  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.763   2.351   1.451  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.825  -1.097   2.031  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.047  -3.307   1.693  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.478  -3.614   0.002  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.771  -3.666   0.540  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   10                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   34                                                       
CONECT    6    4   30    7                                                  
CONECT    7   17    6    8                                                  
CONECT    8    9    7   10                                                  
CONECT    9    8   35   36   37                                             
CONECT   10   11    8    3                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14   38                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   39   40   41                                             
CONECT   16   14   42   43   44                                             
CONECT   17   18    7                                                       
CONECT   18   17   27   19                                                  
CONECT   19   20   22   18                                                  
CONECT   20   19   21   45                                                  
CONECT   21   20                                                            
CONECT   22   24   23   19                                                  
CONECT   23   22   46                                                       
CONECT   24   22   25   47                                                  
CONECT   25   26   27   24                                                  
CONECT   26   25   48   49   50                                             
CONECT   27   25   18   28                                                  
CONECT   28   30   29   27                                                  
CONECT   29   28                                                            
CONECT   30   28    6                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    5                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   20                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   26                                                            
CONECT   49   26                                                            
CONECT   50   26                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
   -3.7993   -1.1560   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -0.2086   -1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -0.0550   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -1.1223   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -2.4145   -1.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -0.8787   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    0.4176   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    1.5089   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    2.9150   -2.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.2569   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    2.4032   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    3.2429   -0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    2.4912   -2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578    3.3726   -2.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    4.4010   -1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6759    3.3746   -3.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    0.6426   -2.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.1652   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.0704   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    2.5084   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    3.3181    0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    0.5999    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.4169    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -0.7614    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -1.6865    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -3.1529    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -1.2114   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -2.1755   -1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -3.1204   -2.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -2.0194   -2.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -1.2115    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -0.8301    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641   -2.1396   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -2.9940   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    2.9340   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    3.3467   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    3.5563   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762    1.7703   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    4.4935   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603    4.1471   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    5.3785   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499    2.6336   -4.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713    3.1479   -3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073    4.3575   -4.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    2.8293   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    2.3509    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -1.0968    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474   -3.3073    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -3.6144    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -3.6659    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  6  1  0
 24 22  1  0
 22 23  1  0
 18 17  1  0
 25 26  1  0
 27 25  1  0
 19 20  1  0
 28 30  1  0
 20 21  2  0
 17  7  1  0
 20 45  1  0
 30  6  1  0
 28 29  2  0
 25 24  2  0
  4  5  1  0
  8  9  1  0
  6  7  2  0
  3  2  1  0
 22 19  2  0
  2  1  1  0
  7  8  1  0
 10 11  1  0
 18 27  2  0
 11 13  1  0
  8 10  2  0
 13 14  2  3
 19 18  1  0
 14 15  1  0
 10  3  1  0
 11 12  2  0
 27 28  1  0
 14 16  1  0
 24 47  1  0
 23 46  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
  5 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Calcium, 2-ethylhexanoate tall-oil complexes	HMDB

Chemical Formula

C₂₂H₂₀O₈

Average Mass

412.3894 Da

Monoisotopic Mass

412.11582 Da

IUPAC Name

7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-15-carbaldehyde

Traditional Name

7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-15-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=O)C2=C(C(=C1[H])C([H])([H])[H])C(=O)OC1=C(O2)C(=C(C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])=C1O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H20O8/c1-9(2)6-14(25)16-11(4)18-21(17(26)20(16)28-5)30-22(27)15-10(3)7-13(24)12(8-23)19(15)29-18/h6-8,24,26H,1-5H3

InChI Key

RPSLZGPKLQLZGH-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Ovatospora brasiliensis	JEOL database	Khumkomkhet, P., et al, J. Nat. Prod. 72, 1487 (2009)

Species Where Detected

Species Name	Source	Reference
Chaetomium brasiliense	KNApSAcK Database	22123792
Chaetomium spp.	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depsidone
Diaryl ether
Anisole
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Alkyl aryl ether
Aryl-aldehyde
Dioxepine
Benzenoid
Acryloyl-group
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Carboxylic acid ester
Lactone
Ketone
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:68802 )
organic heterotricyclic compound (CHEBI:68802 )
enone (CHEBI:68802 )
polyphenol (CHEBI:68802 )
aromatic ketone (CHEBI:68802 )
aldehyde (CHEBI:68802 )
depsidones (CHEBI:68802 )

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	3.28	ALOGPS
logP	5.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.26	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.14 m³·mol⁻¹	ChemAxon
Polarizability	41.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon