NP-MRD: Showing NP-Card for 2-(4-methylpent-3-enyl)anthraquinone (NP0030920)

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Record Information

Version

2.0

Created at

2021-06-19 22:08:48 UTC

Updated at

2021-06-29 23:59:12 UTC

NP-MRD ID

NP0030920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-methylpent-3-enyl)anthraquinone

Provided By

JEOL Database JEOL Logo

Description

2-(4-Methyl-3-pentenyl)anthraquinone belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 2-(4-Methyl-3-pentenyl)anthraquinone has been detected, but not quantified in, fats and oils. This could make 2-(4-methyl-3-pentenyl)anthraquinone a potential biomarker for the consumption of these foods. 2-(4-methylpent-3-enyl)anthraquinone is found in Sesamum indicum. 2-(4-methylpent-3-enyl)anthraquinone was first documented in 2003 (Furumoto, T., et al.). Based on a literature review very few articles have been published on 2-(4-Methyl-3-pentenyl)anthraquinone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100083D          

 40 42  0  0  0  0            999 V2000
   -0.9964   -0.9712   -3.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    0.1460   -2.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.1371   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    1.3090   -2.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.7647   -3.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6674    1.7498   -2.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1327    0.3552   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -0.3435   -2.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.6445   -2.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -2.2623   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -1.5769   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.2707   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -2.2196    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.6168    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -3.6002    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -4.2221    2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -5.5268    2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -6.2126    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -5.5951    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -4.2858    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -3.6413   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -4.2438   -1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -1.1397   -4.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -1.8968   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.7832   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.6937   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   -1.0250   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -0.3154   -2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    2.0331   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    1.1926   -4.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    2.7969   -3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    2.2931   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    2.3007   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.1197   -3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -2.1746   -3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    0.2562   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -3.6930    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -6.0076    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -7.2293    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322   -6.1369   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 15 16  2  0  0  0  0
  9  8  1  0  0  0  0
 16 17  1  0  0  0  0
 10  9  2  0  0  0  0
 17 18  2  0  0  0  0
  8  7  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 14  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 13  1  0  0  0  0
  7  6  1  0  0  0  0
 13 15  1  0  0  0  0
  6  5  1  0  0  0  0
 20 21  1  0  0  0  0
  5  4  1  0  0  0  0
  7 12  1  0  0  0  0
  4  2  2  3  0  0  0
 12 11  2  0  0  0  0
  2  1  1  0  0  0  0
 20 15  1  0  0  0  0
  2  3  1  0  0  0  0
  9 35  1  0  0  0  0
  8 34  1  0  0  0  0
 12 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 29  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
M  END

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.9964   -0.9712   -3.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    0.1460   -2.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.1371   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    1.3090   -2.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.7647   -3.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    1.7498   -2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.3552   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -0.3435   -2.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.6445   -2.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -2.2623   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -1.5769   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.2707   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -2.2196    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.6168    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -3.6002    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -4.2221    2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -5.5268    2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -6.2126    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -5.5951    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -4.2858    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -3.6413   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -4.2438   -1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -1.1397   -4.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -1.8968   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.7832   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.6937   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   -1.0250   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -0.3154   -2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    2.0331   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    1.1926   -4.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    2.7969   -3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    2.2931   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    2.3007   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.1197   -3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -2.1746   -3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    0.2562   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -3.6930    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -6.0076    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -7.2293    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322   -6.1369   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 15 16  2  0
  9  8  1  0
 16 17  1  0
 10  9  2  0
 17 18  2  0
  8  7  2  0
 18 19  1  0
 19 20  2  0
 13 14  2  0
 10 21  1  0
 21 22  2  0
 11 13  1  0
  7  6  1  0
 13 15  1  0
  6  5  1  0
 20 21  1  0
  5  4  1  0
  7 12  1  0
  4  2  2  3
 12 11  2  0
  2  1  1  0
 20 15  1  0
  2  3  1  0
  9 35  1  0
  8 34  1  0
 12 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
  4 29  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
M  END


  Mrv1652306202100083D          

 40 42  0  0  0  0            999 V2000
   -0.9964   -0.9712   -3.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    0.1460   -2.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.1371   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    1.3090   -2.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.7647   -3.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6674    1.7498   -2.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1327    0.3552   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -0.3435   -2.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.6445   -2.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -2.2623   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -1.5769   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.2707   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -2.2196    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.6168    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -3.6002    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -4.2221    2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -5.5268    2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -6.2126    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -5.5951    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -4.2858    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -3.6413   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -4.2438   -1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -1.1397   -4.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -1.8968   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.7832   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.6937   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   -1.0250   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -0.3154   -2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    2.0331   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    1.1926   -4.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    2.7969   -3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    2.2931   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    2.3007   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.1197   -3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -2.1746   -3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    0.2562   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -3.6930    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -6.0076    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -7.2293    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322   -6.1369   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 15 16  2  0  0  0  0
  9  8  1  0  0  0  0
 16 17  1  0  0  0  0
 10  9  2  0  0  0  0
 17 18  2  0  0  0  0
  8  7  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 14  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 13  1  0  0  0  0
  7  6  1  0  0  0  0
 13 15  1  0  0  0  0
  6  5  1  0  0  0  0
 20 21  1  0  0  0  0
  5  4  1  0  0  0  0
  7 12  1  0  0  0  0
  4  2  2  3  0  0  0
 12 11  2  0  0  0  0
  2  1  1  0  0  0  0
 20 15  1  0  0  0  0
  2  3  1  0  0  0  0
  9 35  1  0  0  0  0
  8 34  1  0  0  0  0
 12 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 29  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C2C(=O)C3=C([H])C([H])=C([H])C([H])=C3C(=O)C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,6,8-12H,5,7H2,1-2H3

> <INCHI_KEY>
NQVBCGTZRWHVSY-UHFFFAOYSA-N

> <FORMULA>
C20H18O2

> <MOLECULAR_WEIGHT>
290.3557

> <EXACT_MASS>
290.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.248991020604315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methylpent-3-en-1-yl)-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
5.0918417389999995

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.317028113131412

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
89.99479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylpent-3-en-1-yl)anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
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   -1.4581    0.1460   -2.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.1371   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    1.3090   -2.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.7647   -3.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    1.7498   -2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.3552   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -0.3435   -2.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.6445   -2.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -2.2623   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -1.5769   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.2707   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -2.2196    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.6168    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -3.6002    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -4.2221    2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7989   -6.2126    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -5.5951    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9322   -6.1369   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  2  0
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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      -0.996  -0.971  -3.711  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.458   0.146  -2.816  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.750  -0.137  -2.094  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.806   1.309  -2.622  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.483   1.765  -3.256  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.667   1.750  -2.281  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.133   0.355  -1.930  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.993  -0.344  -2.787  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.396  -1.645  -2.478  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.938  -2.262  -1.309  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.082  -1.577  -0.450  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.680  -0.271  -0.759  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.589  -2.220   0.785  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.840  -1.617   1.545  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.011  -3.600   1.094  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.547  -4.222   2.261  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.942  -5.527   2.562  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.799  -6.213   1.702  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.263  -5.595   0.540  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.868  -4.286   0.235  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.364  -3.641  -0.997  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.119  -4.244  -1.752  0.00  0.00           O+0
HETATM   23  H   UNK     0      -1.727  -1.140  -4.508  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.897  -1.897  -3.133  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.030  -0.783  -4.182  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.058   0.694  -1.450  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.644  -1.025  -1.462  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.555  -0.315  -2.814  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.238   2.033  -1.930  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.721   1.193  -4.158  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.328   2.797  -3.596  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.508   2.293  -2.731  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.417   2.301  -1.365  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.351   0.120  -3.704  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.064  -2.175  -3.155  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.000   0.256  -0.091  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.878  -3.693   2.937  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.580  -6.008   3.468  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.107  -7.229   1.937  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.932  -6.137  -0.127  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   26   27   28                                             
CONECT    4    5    2   29                                                  
CONECT    5    6    4   30   31                                             
CONECT    6    7    5   32   33                                             
CONECT    7    8    6   12                                                  
CONECT    8    9    7   34                                                  
CONECT    9    8   10   35                                                  
CONECT   10   11    9   21                                                  
CONECT   11   10   13   12                                                  
CONECT   12    7   11   36                                                  
CONECT   13   14   11   15                                                  
CONECT   14   13                                                            
CONECT   15   16   13   20                                                  
CONECT   16   15   17   37                                                  
CONECT   17   16   18   38                                                  
CONECT   18   17   19   39                                                  
CONECT   19   18   20   40                                                  
CONECT   20   19   21   15                                                  
CONECT   21   10   22   20                                                  
CONECT   22   21                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   12                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

RDKit          3D

40 42  0  0  0  0  0  0  0  0999 V2000
   -0.9964   -0.9712   -3.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    0.1460   -2.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.1371   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    1.3090   -2.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.7647   -3.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    1.7498   -2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.3552   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -0.3435   -2.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.6445   -2.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -2.2623   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -1.5769   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.2707   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -2.2196    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.6168    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -3.6002    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -4.2221    2.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -5.5268    2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -6.2126    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -5.5951    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -4.2858    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -3.6413   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -4.2438   -1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0579    0.6937   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7212    1.1926   -4.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    2.7969   -3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    2.2931   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    2.3007   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    0.1197   -3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -2.1746   -3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    0.2562   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -3.6930    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -6.0076    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -7.2293    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322   -6.1369   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 15 16  2  0
  9  8  1  0
 16 17  1  0
 10  9  2  0
 17 18  2  0
  8  7  2  0
 18 19  1  0
 19 20  2  0
 13 14  2  0
 10 21  1  0
 21 22  2  0
 11 13  1  0
  7  6  1  0
 13 15  1  0
  6  5  1  0
 20 21  1  0
  5  4  1  0
  7 12  1  0
  4  2  2  3
 12 11  2  0
  2  1  1  0
 20 15  1  0
  2  3  1  0
  9 35  1  0
  8 34  1  0
 12 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
  4 29  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₂

Average Mass

290.3557 Da

Monoisotopic Mass

290.13068 Da

IUPAC Name

2-(4-methylpent-3-en-1-yl)-9,10-dihydroanthracene-9,10-dione

Traditional Name

2-(4-methylpent-3-en-1-yl)anthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C2C(=O)C3=C([H])C([H])=C([H])C([H])=C3C(=O)C2=C1[H]

InChI Identifier

InChI=1S/C20H18O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,6,8-12H,5,7H2,1-2H3

InChI Key

NQVBCGTZRWHVSY-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sesamum indicum	JEOL database	Furumoto, T., et al, Phytochemistry 64, 863 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Aryl ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.37	ALOGPS
logP	5.09	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.99 m³·mol⁻¹	ChemAxon
Polarizability	33.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040916

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020755

KNApSAcK ID

Not Available

Chemspider ID

280780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

317256

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Furumoto, T., et al. (2003). Furumoto, T., et al, Phytochemistry 64, 863 (2003) . Phytochem..

Showing NP-Card for 2-(4-methylpent-3-enyl)anthraquinone (NP0030920)

MOL for NP0030920 (2-(4-methylpent-3-enyl)anthraquinone)

3D MOL for NP0030920 (2-(4-methylpent-3-enyl)anthraquinone)

3D SDF for NP0030920 (2-(4-methylpent-3-enyl)anthraquinone)

3D-SDF for NP0030920 (2-(4-methylpent-3-enyl)anthraquinone)

PDB for NP0030920 (2-(4-methylpent-3-enyl)anthraquinone)

3D PDB for NP0030920 (2-(4-methylpent-3-enyl)anthraquinone)

SMILES for NP0030920 (2-(4-methylpent-3-enyl)anthraquinone)

INCHI for NP0030920 (2-(4-methylpent-3-enyl)anthraquinone)

Structure for NP0030920 (2-(4-methylpent-3-enyl)anthraquinone)

3D Structure for NP0030920 (2-(4-methylpent-3-enyl)anthraquinone)