NP-MRD: Showing NP-Card for Karimunone A (NP0020958)

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Record Information

Version

2.0

Created at

2021-01-06 06:17:01 UTC

Updated at

2026-02-10 12:02:02 UTC

NP-MRD ID

NP0020958

Natural Product DOI

https://doi.org/10.57994/6155

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Karimunone A

Provided By

NPAtlas

Description

Karimunone A is found in Fusarium. Karimunone A was first documented in 2019 (PMID: 31921365). Based on a literature review very few articles have been published on Karimunone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120403D          

 37 39  0  0  0  0            999 V2000
    5.7802   -1.5836   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -1.8911   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -0.9183   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    0.3820   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.3651    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    2.6420    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    0.9563    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.3755   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.3538   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -2.6737   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.8292   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -2.0490   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    0.1363   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.3271   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.6984   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -2.0568   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -2.6671   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    0.6515    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    0.2090    0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    1.9398    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    2.4451    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    3.7912    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.4966    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    1.9273    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    3.1233    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.9082    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -2.5642   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -1.2385   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    0.7114   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    3.5188    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -3.2832   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -3.1886   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -1.9106    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   -1.6591   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7338    0.9130    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    2.6760    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    4.2911    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  9  3  1  0  0  0  0
 23 13  1  0  0  0  0
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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 29  1  0  0  0  0
  6 30  1  0  0  0  0
 10 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.7802   -1.5836   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -1.8911   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -0.9183   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    0.3820   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.3651    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    2.6420    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    0.9563    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.3755   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.3538   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -2.6737   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.8292   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -2.0490   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    0.1363   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.3271   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.6984   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -2.0568   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -2.6671   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    0.6515    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    0.2090    0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    1.9398    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    2.4451    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    3.7912    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.4966    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    1.9273    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    3.1233    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.9082    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -2.5642   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -1.2385   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    0.7114   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    3.5188    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -3.2832   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -3.1886   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -1.9106    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   -1.6591   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7338    0.9130    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    2.6760    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    4.2911    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 13 14  2  0
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  9  3  1  0
 23 13  1  0
 24  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
M  END


  Mrv1652306242120403D          

 37 39  0  0  0  0            999 V2000
    5.7802   -1.5836   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -1.8911   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -0.9183   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    0.3820   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.3651    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    2.6420    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    0.9563    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.3755   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.3538   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -2.6737   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.8292   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -2.0490   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    0.1363   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.3271   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.6984   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -2.0568   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -2.6671   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    0.6515    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    0.2090    0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    1.9398    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    2.4451    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    3.7912    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.4966    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    1.9273    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    3.1233    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.9082    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -2.5642   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -1.2385   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    0.7114   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    3.5188    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0389   -1.9106    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7338    0.9130    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    2.6760    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    4.2911    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
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 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  9  3  1  0  0  0  0
 23 13  1  0  0  0  0
 24  7  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 29  1  0  0  0  0
  6 30  1  0  0  0  0
 10 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020958

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C3=C(O[H])C([H])=C(OC([H])([H])[H])C(O[H])=C3C(=O)C2=C1C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O8/c1-5(18)10-6(19)3-7(20)11-13(10)17(24)14-12(16(11)23)8(21)4-9(25-2)15(14)22/h3-4,19-22H,1-2H3

> <INCHI_KEY>
DGWDTYKTLWSUBX-UHFFFAOYSA-N

> <FORMULA>
C17H12O8

> <MOLECULAR_WEIGHT>
344.275

> <EXACT_MASS>
344.053217346

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.94009303451121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-acetyl-2,4,5,8-tetrahydroxy-7-methoxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.704421041

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7591436407234475

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5543375364921665

> <JCHEM_PKA_STRONGEST_BASIC>
-4.709368190093859

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
85.94059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-acetyl-2,4,5,8-tetrahydroxy-7-methoxyanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.7802   -1.5836   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -1.8911   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -0.9183   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    0.3820   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.3651    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    2.6420    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    0.9563    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.3755   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.3538   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -2.6737   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.8292   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -2.0490   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    0.1363   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.3271   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.6984   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -2.0568   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -2.6671   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    0.6515    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    0.2090    0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    1.9398    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    2.4451    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    3.7912    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.4966    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    1.9273    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    3.1233    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.9082    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -2.5642   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -1.2385   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    0.7114   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    3.5188    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -3.2832   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -3.1886   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -1.9106    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   -1.6591   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7338    0.9130    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    2.6760    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    4.2911    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  9  3  1  0
 23 13  1  0
 24  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.780  -1.584  -0.417  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.408  -1.891  -0.425  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.429  -0.918  -0.267  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.707   0.382  -0.094  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.717   1.365   0.066  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.096   2.642   0.233  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.401   0.956   0.042  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.109  -0.376  -0.135  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.097  -1.354  -0.294  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.897  -2.674  -0.472  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.289  -0.829  -0.163  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.510  -2.049  -0.326  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.379   0.136  -0.003  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.693  -0.327  -0.035  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.098  -1.698  -0.214  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.568  -2.057  -0.227  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.361  -2.667  -0.366  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.693   0.652   0.125  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.018   0.209   0.096  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.371   1.940   0.294  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.061   2.445   0.332  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.887   3.791   0.513  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.087   1.497   0.177  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.300   1.927   0.203  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.602   3.123   0.360  0.00  0.00           O+0
HETATM   26  H   UNK     0       6.075  -0.908   0.399  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.315  -2.564  -0.250  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.138  -1.238  -1.413  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.747   0.711  -0.075  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.738   3.519   0.362  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.171  -3.283  -0.538  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.591  -3.189  -0.369  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.039  -1.911   0.753  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.095  -1.659  -1.100  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.734   0.913   0.211  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.180   2.676   0.416  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.074   4.291   0.562  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   30                                                       
CONECT    7    5    8   24                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   31                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   32   33   34                                             
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18   35                                                       
CONECT   20   18   21   36                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   37                                                       
CONECT   23   21   24   13                                                  
CONECT   24   23   25    7                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    6                                                            
CONECT   31   10                                                            
CONECT   32   16                                                            
CONECT   33   16                                                            
CONECT   34   16                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   22                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

RDKit          3D

37 39  0  0  0  0  0  0  0  0999 V2000
    5.7802   -1.5836   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -1.8911   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -0.9183   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    0.3820   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.3651    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    2.6420    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    0.9563    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.3755   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.3538   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -2.6737   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.8292   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -2.0490   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    0.1363   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.3271   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.6984   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -2.0568   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -2.6671   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    0.6515    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    0.2090    0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    1.9398    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    2.4451    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    3.7912    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.4966    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    1.9273    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    3.1233    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.9082    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -2.5642   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -1.2385   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    0.7114   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    3.5188    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -3.2832   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -3.1886   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -1.9106    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948   -1.6591   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7338    0.9130    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    2.6760    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    4.2911    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  9  3  1  0
 23 13  1  0
 24  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₇H₁₂O₈

Average Mass

344.2750 Da

Monoisotopic Mass

344.05322 Da

IUPAC Name

1-acetyl-2,4,5,8-tetrahydroxy-7-methoxy-9,10-dihydroanthracene-9,10-dione

Traditional Name

1-acetyl-2,4,5,8-tetrahydroxy-7-methoxyanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(C(O)=C1)C(=O)C1=C(C2=O)C(C(C)=O)=C(O)C=C1O

InChI Identifier

InChI=1S/C17H12O8/c1-5(18)10-6(19)3-7(20)11-13(10)17(24)14-12(16(11)23)8(21)4-9(25-2)15(14)22/h3-4,19-22H,1-2H3

InChI Key

DGWDTYKTLWSUBX-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, 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, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.0, Dimethylsulfoxide-d6, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Dimethylsulfoxide-d6, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-10	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Fusarium	NPAtlas	31921365
Fusarium sp. KJMT.FP.4.3		Not Available

Chemical Taxonomy

Classification

Not classified

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	2.5	ALOGPS
logP	3.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.55	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.94 m³·mol⁻¹	ChemAxon
Polarizability	32.94 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

NPAtlas ID

NPA027153

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

81363675

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sibero MT, Zhou T, Fukaya K, Urabe D, Radjasa OKK, Sabdono A, Trianto A, Igarashi Y: Two new aromatic polyketides from a sponge-derived Fusarium. Beilstein J Org Chem. 2019 Dec 9;15:2941-2947. doi: 10.3762/bjoc.15.289. eCollection 2019. [PubMed:31921365 ]
DOI: 10.3762/bjoc.15.289
PMID: 31921365

Showing NP-Card for Karimunone A (NP0020958)

MOL for NP0020958 (Karimunone A)

3D MOL for NP0020958 (Karimunone A)

3D SDF for NP0020958 (Karimunone A)

3D-SDF for NP0020958 (Karimunone A)

PDB for NP0020958 (Karimunone A)

3D PDB for NP0020958 (Karimunone A)

SMILES for NP0020958 (Karimunone A)

INCHI for NP0020958 (Karimunone A)

Structure for NP0020958 (Karimunone A)

3D Structure for NP0020958 (Karimunone A)