NP-MRD: Showing NP-Card for 2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione (NP0283491)

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Record Information

Version

2.0

Created at

2022-09-09 10:46:48 UTC

Updated at

2022-09-09 10:46:48 UTC

NP-MRD ID

NP0283491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione

Description

2-Hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]Henicosa-4,14-diene-6,16,21-trione belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione is found in Aspergillus stellatus. Based on a literature review very few articles have been published on 2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]Henicosa-4,14-diene-6,16,21-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092212462D          

 30 35  0  0  0  0            999 V2000
    2.0215    1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    2.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -1.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -0.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519   -0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138   -1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972   -1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939   -0.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430   -0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122   -0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  3 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 30  1  0  0  0  0
  6 30  1  0  0  0  0
M  END

     RDKit          3D

 58 63  0  0  0  0  0  0  0  0999 V2000
    1.8556   -2.6625   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -1.4602   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -0.2702   -1.6932 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3516    0.7305   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    1.0274   -2.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    1.2871   -0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5362    2.6245   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    0.2658    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -0.7357    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -1.7591    1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243   -1.7682    2.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -2.7395    1.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -2.0206    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -1.0069    0.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9042    0.2185    0.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0674    0.2428    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    1.2092    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    0.7540    0.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2550    0.0827    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.1120   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    0.9063    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -1.2685    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -1.6466    2.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -2.1155    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   -1.5127   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -0.0721   -0.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6947    0.3528   -2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    0.3733   -0.7951 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2175    1.7557   -1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463    1.4238    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -2.9268   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -3.5016   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -0.5335   -2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    2.6586   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    2.9080   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    3.4407   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    0.3503    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -1.5159    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -2.7490    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -0.7295    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    0.6844    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    2.1839    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    1.3521    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    1.7104   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    0.8046   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -0.9886   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138   -0.3935   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.9722    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330    0.7270    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6416    0.6326    2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -3.1849    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -2.1411   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    1.2353   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    0.6299   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -0.4614   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    2.0570   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    1.3556    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    2.3191    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 15 16  1  1
 15 30  1  0
 30  6  1  0
  6  7  1  6
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 13 14  1  0
 14  2  1  6
  2  1  2  3
  2  3  1  0
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  3 28  1  0
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 28 26  1  0
 26 27  1  6
 26 25  1  0
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 22 23  2  0
 22 19  1  0
 26 18  1  0
 14 15  1  0
 28 15  1  0
  4  6  1  0
 14  9  1  0
 20 45  1  0
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 30 57  1  0
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  7 34  1  0
  7 35  1  0
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 13 38  1  0
 13 39  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  6
 29 56  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 25 52  1  0
 24 51  1  0
M  END


  Mrv1652309092212462D          

 30 35  0  0  0  0            999 V2000
    2.0215    1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    2.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -1.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -0.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519   -0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138   -1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972   -1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939   -0.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430   -0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122   -0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  3 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 30  1  0  0  0  0
  6 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C2CCC34CC5(C)C=C6C(=O)OCC36C(=C)C(C5=O)C4(O)C2(C)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-13-17-18(27)21(4)10-14-19(28)30-12-24(13,14)23(11-21)9-6-15-20(2,3)16(26)7-8-22(15,5)25(17,23)29/h7-8,10,15,17,29H,1,6,9,11-12H2,2-5H3

> <INCHI_KEY>
PVPGSCDIOLQZOG-UHFFFAOYSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.494

> <EXACT_MASS>
408.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.717660726813484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{11,19}.0^{15,19}]henicosa-4,14-diene-6,16,21-trione

> <JCHEM_LOGP>
3.0884493146666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.237070295543425

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.539117543431637

> <JCHEM_PKA_STRONGEST_BASIC>
-3.453791009990777

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
111.01559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{11,19}.0^{15,19}]henicosa-4,14-diene-6,16,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.774   2.896   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.743   1.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.307   1.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.562   2.647   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.148   4.072   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.564   0.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.107   1.432   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.288  -1.149   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.963  -1.246   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.424  -1.505   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.695  -2.861   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.797  -0.091   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.983   0.916   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.461   0.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.414  -0.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.072  -2.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.610  -2.746   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.617  -1.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.142  -1.781   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.666  -3.246   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.501  -2.504   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.090  -0.568   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.615  -0.782   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.514   0.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.989   1.075   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.040  -0.139   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.411   1.267   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.438  -0.033   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.863  -1.513   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.319   0.743   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   30                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    2    9   15                                             
CONECT   15   14   16   28   30                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   18   27   28                                             
CONECT   27   26                                                            
CONECT   28   26    3   15   29                                             
CONECT   29   28                                                            
CONECT   30   15    6                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₅

Average Mass

408.4940 Da

Monoisotopic Mass

408.19367 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)C2CCC34CC5(C)C=C6C(=O)OCC36C(=C)C(C5=O)C4(O)C2(C)C=CC1=O

InChI Identifier

InChI=1S/C25H28O5/c1-13-17-18(27)21(4)10-14-19(28)30-12-24(13,14)23(11-21)9-6-15-20(2,3)16(26)7-8-22(15,5)25(17,23)29/h7-8,10,15,17,29H,1,6,9,11-12H2,2-5H3

InChI Key

PVPGSCDIOLQZOG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Aspergillus stellatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Gamma butyrolactone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Alcohol
Hydrocarbon derivative
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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76462713

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione (NP0283491)

MOL for NP0283491 (2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione)

3D MOL for NP0283491 (2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione)

3D SDF for NP0283491 (2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione)

3D-SDF for NP0283491 (2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione)

PDB for NP0283491 (2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione)

3D PDB for NP0283491 (2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione)

SMILES for NP0283491 (2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione)

INCHI for NP0283491 (2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione)

Structure for NP0283491 (2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione)

3D Structure for NP0283491 (2-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0¹¹,¹⁹.0¹⁵,¹⁹]henicosa-4,14-diene-6,16,21-trione)