NP-MRD: Showing NP-Card for ω-acetylcarviolin (NP0005455)

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Record Information

Version

2.0

Created at

2020-12-09 02:41:16 UTC

Updated at

2021-07-15 16:52:03 UTC

NP-MRD ID

NP0005455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ω-acetylcarviolin

Provided By

NPAtlas

Description

Omegaacetyl-carviolin belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Thus, omegaacetyl-carviolin is considered to be an aromatic polyketide. ω-acetylcarviolin is found in Triangularia longicaudata and Zopfiella. Based on a literature review very few articles have been published on Omegaacetyl-carviolin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118193D          

 39 41  0  0  0  0            999 V2000
   -0.2137    3.4017    2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    2.4579    2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    1.5728    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    1.5926    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    0.7199    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.8425    0.5416 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0233   -0.0989   -0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -0.0790   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -1.0150   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    0.7662    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -0.2074   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.2668   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    0.6285    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    0.5174    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    1.3481    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.4730   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -0.5642   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    0.2717    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -1.5487   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -2.4201   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -3.3722   -2.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -2.3327   -1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -1.3617   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -1.2621   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.0576   -1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    4.0400    3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    2.8095    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    4.0138    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    2.3442    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    1.8500    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.6989    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304   -1.8601   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211   -0.4831   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   -1.4196   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.8838   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859    0.9952    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -1.5940   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -3.1960   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -3.0107   -2.4397 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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 13  3  1  0  0  0  0
 23 16  1  0  0  0  0
 24 12  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
  6 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.2137    3.4017    2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    2.4579    2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    1.5728    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    1.5926    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    0.7199    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.8425    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -0.0989   -0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -0.0790   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -1.0150   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    0.7662    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -0.2074   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.2668   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    0.6285    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    0.5174    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    1.3481    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.4730   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -0.5642   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    0.2717    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -1.5487   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -2.4201   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -3.3722   -2.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -2.3327   -1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -1.3617   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -1.2621   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.0576   -1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    4.0400    3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    2.8095    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    4.0138    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    2.3442    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    1.8500    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.6989    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304   -1.8601   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211   -0.4831   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   -1.4196   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.8838   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859    0.9952    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -1.5940   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -3.1960   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -3.0107   -2.4397 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 13  3  1  0
 23 16  1  0
 24 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
M  END


  Mrv1652306242118193D          

 39 41  0  0  0  0            999 V2000
   -0.2137    3.4017    2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    2.4579    2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    1.5728    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    1.5926    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    0.7199    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.8425    0.5416 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0233   -0.0989   -0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -0.0790   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -1.0150   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    0.7662    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -0.2074   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.2668   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    0.6285    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    0.5174    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    1.3481    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.4730   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -0.5642   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    0.2717    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -1.5487   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -2.4201   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -3.3722   -2.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -2.3327   -1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -1.3617   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -1.2621   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.0576   -1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    4.0400    3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    2.8095    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    4.0138    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    2.3442    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    1.8500    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.6989    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304   -1.8601   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211   -0.4831   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   -1.4196   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.8838   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859    0.9952    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -1.5940   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -3.1960   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -3.0107   -2.4397 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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 13  3  1  0  0  0  0
 23 16  1  0  0  0  0
 24 12  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
  6 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C3=C(C([H])=C(C([H])=C3OC([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H])C(=O)C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H14O7/c1-8(19)25-7-9-3-11-16(14(4-9)24-2)18(23)15-12(17(11)22)5-10(20)6-13(15)21/h3-6,20-21H,7H2,1-2H3

> <INCHI_KEY>
PHKNAWKQBIDKQU-UHFFFAOYSA-N

> <FORMULA>
C18H14O7

> <MOLECULAR_WEIGHT>
342.303

> <EXACT_MASS>
342.073952791

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.6316323824099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5,7-dihydroxy-4-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl acetate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.4776798086666663

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.930941444202597

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.326688027019869

> <JCHEM_PKA_STRONGEST_BASIC>
-4.881011820094029

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
87.54339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5,7-dihydroxy-4-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.2137    3.4017    2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    2.4579    2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    1.5728    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    1.5926    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    0.7199    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.8425    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -0.0989   -0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -0.0790   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -1.0150   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    0.7662    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -0.2074   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.2668   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    0.6285    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    0.5174    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    1.3481    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.4730   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -0.5642   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    0.2717    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -1.5487   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -2.4201   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -3.3722   -2.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -2.3327   -1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -1.3617   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -1.2621   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.0576   -1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4807    2.8095    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    4.0138    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    2.3442    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    1.8500    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.6989    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304   -1.8601   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211   -0.4831   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   -1.4196   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.8838   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859    0.9952    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -1.5940   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -3.1960   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -3.0107   -2.4397 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
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  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
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 13  3  1  0
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 11 35  1  0
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 21 38  1  0
 22 39  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      -0.214   3.402   2.882  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.943   2.458   2.119  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.210   1.573   1.334  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.176   1.593   1.284  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.908   0.720   0.509  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.376   0.843   0.542  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.023  -0.099  -0.287  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.407  -0.079  -0.337  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.208  -1.015  -1.168  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.035   0.766   0.347  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.223  -0.207  -0.242  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.168  -0.267  -0.224  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.857   0.629   0.567  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.326   0.517   0.544  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.918   1.348   1.276  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.032  -0.473  -0.259  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.406  -0.564  -0.269  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.175   0.272   0.475  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.032  -1.549  -1.072  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.316  -2.420  -1.844  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.976  -3.372  -2.617  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.944  -2.333  -1.837  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.316  -1.362  -1.046  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.861  -1.262  -1.032  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.186  -2.058  -1.738  0.00  0.00           O+0
HETATM   26  H   UNK     0      -0.855   4.040   3.496  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.481   2.809   3.526  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.451   4.014   2.217  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.657   2.344   1.896  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.707   1.850   0.238  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.723   0.699   1.594  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.530  -1.860  -0.506  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.121  -0.483  -1.507  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.629  -1.420  -2.022  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.795  -0.884  -0.842  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.986   0.995   1.078  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.120  -1.594  -1.057  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.269  -3.196  -3.578  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.342  -3.011  -2.440  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   30   31                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   32   33   34                                             
CONECT   10    8                                                            
CONECT   11    5   12   35                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14    3                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   36                                                       
CONECT   19   17   20   37                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   38                                                       
CONECT   22   20   23   39                                                  
CONECT   23   22   24   16                                                  
CONECT   24   23   25   12                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

RDKit          3D

39 41  0  0  0  0  0  0  0  0999 V2000
   -0.2137    3.4017    2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    2.4579    2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    1.5728    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    1.5926    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    0.7199    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.8425    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -0.0989   -0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -0.0790   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -1.0150   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    0.7662    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -0.2074   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.2668   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    0.6285    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    0.5174    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    1.3481    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.4730   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -0.5642   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    0.2717    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -1.5487   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -2.4201   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -3.3722   -2.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -2.3327   -1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -1.3617   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -1.2621   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.0576   -1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    4.0400    3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    2.8095    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    4.0138    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    2.3442    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    1.8500    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.6989    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304   -1.8601   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211   -0.4831   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   -1.4196   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.8838   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859    0.9952    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -1.5940   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -3.1960   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -3.0107   -2.4397 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
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 14 15  2  0
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 13  3  1  0
 23 16  1  0
 24 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₈H₁₄O₇

Average Mass

342.3030 Da

Monoisotopic Mass

342.07395 Da

IUPAC Name

(5,7-dihydroxy-4-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl acetate

Traditional Name

(5,7-dihydroxy-4-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C3=C(O)C=C(O)C=C3C(=O)C2=CC(COC(C)=O)=C1

InChI Identifier

InChI=1S/C18H14O7/c1-8(19)25-7-9-3-11-16(14(4-9)24-2)18(23)15-12(17(11)22)5-10(20)6-13(15)21/h3-6,20-21H,7H2,1-2H3

InChI Key

PHKNAWKQBIDKQU-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, 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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Triangularia longicaudata	LOTUS Database	35616633
Zopfiella	NPAtlas	15305003

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Anisole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous acid
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
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	2.82	ALOGPS
logP	2.48	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.33	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	87.54 m³·mol⁻¹	ChemAxon
Polarizability	34.63 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

NPA011313

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9636831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11461991

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for ω-acetylcarviolin (NP0005455)

MOL for NP0005455 (ω-acetylcarviolin)

3D MOL for NP0005455 (ω-acetylcarviolin)

3D SDF for NP0005455 (ω-acetylcarviolin)

3D-SDF for NP0005455 (ω-acetylcarviolin)

PDB for NP0005455 (ω-acetylcarviolin)

3D PDB for NP0005455 (ω-acetylcarviolin)

SMILES for NP0005455 (ω-acetylcarviolin)

INCHI for NP0005455 (ω-acetylcarviolin)

Structure for NP0005455 (ω-acetylcarviolin)

3D Structure for NP0005455 (ω-acetylcarviolin)