NP-MRD: Showing NP-Card for Parimycin (NP0004547)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:00:46 UTC

Updated at

2021-07-15 16:49:29 UTC

NP-MRD ID

NP0004547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Parimycin

Provided By

NPAtlas

Description

Parimycin is found in Streptomyces. Parimycin was first documented in 2002 (PMID: 12617511). Based on a literature review very few articles have been published on 7,12-dihydroxy-2-(2-hydroxybutan-2-yl)-5-methyl-8,9,10,11-tetrahydro-4H-1-oxatetraphene-4,8,11-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118073D          

 49 52  0  0  0  0            999 V2000
   -4.2195    0.1081    1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    1.5021    1.4365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4940    1.4427   -0.0713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0182    2.7875   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    1.2346   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.3289   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.8123   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.8797   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -2.9136   -1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -1.7589   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -2.7990   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -4.0722   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -2.6269   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -1.4798   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -1.3084   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.3087   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -0.1530    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    0.8784    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    0.7430    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    1.7156    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.4467   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.5951   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    0.4058   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    2.1038    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    3.1400    1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    2.1504    1.6363 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5360    1.3954    0.6725 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0134    0.0056    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -1.0155    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -0.0087    2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -0.0729    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.6009    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    2.1936    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    1.8647    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    2.8978   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    3.0069   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    3.5907    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893    1.2995   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -0.8487   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -4.7396   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -3.8984   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -4.5988   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -3.4419   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -3.1993   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    2.5956    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    1.6916    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    3.2238    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183    1.8663   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    1.4071    1.0247 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  1  0  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23  6  1  0  0  0  0
 22 10  1  0  0  0  0
 21 14  1  0  0  0  0
 28 17  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 16 44  1  0  0  0  0
 20 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -4.2195    0.1081    1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    1.5021    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    1.4427   -0.0713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0182    2.7875   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    1.2346   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.3289   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.8123   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.8797   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -2.9136   -1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -1.7589   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -2.7990   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -4.0722   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -2.6269   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -1.4798   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -1.3084   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.3087   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -0.1530    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    0.8784    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    0.7430    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    1.7156    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.4467   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.5951   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    0.4058   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    2.1038    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    3.1400    1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    2.1504    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    1.3954    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134    0.0056    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -1.0155    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -0.0087    2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -0.0729    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.6009    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    2.1936    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    1.8647    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    2.8978   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    3.0069   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    3.5907    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893    1.2995   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -0.8487   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -4.7396   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -3.8984   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -4.5988   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -3.4419   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -3.1993   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    2.5956    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    1.6916    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    3.2238    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183    1.8663   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    1.4071    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  6
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 23  6  1  0
 22 10  1  0
 21 14  1  0
 28 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 20 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
M  END


  Mrv1652306242118073D          

 49 52  0  0  0  0            999 V2000
   -4.2195    0.1081    1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    1.5021    1.4365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4940    1.4427   -0.0713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0182    2.7875   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    1.2346   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.3289   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.8123   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.8797   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -2.9136   -1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -1.7589   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -2.7990   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -4.0722   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -2.6269   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -1.4798   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -1.3084   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.3087   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -0.1530    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    0.8784    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    0.7430    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    1.7156    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.4467   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.5951   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    0.4058   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    2.1038    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    3.1400    1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    2.1504    1.6363 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5360    1.3954    0.6725 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0134    0.0056    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -1.0155    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -0.0087    2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -0.0729    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.6009    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    2.1936    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    1.8647    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    2.8978   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    3.0069   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    3.5907    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893    1.2995   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -0.8487   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -4.7396   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -3.8984   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -4.5988   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -3.4419   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -3.1993   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    2.5956    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    1.6916    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    3.2238    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183    1.8663   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    1.4071    1.0247 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  1  0  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23  6  1  0  0  0  0
 22 10  1  0  0  0  0
 21 14  1  0  0  0  0
 28 17  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 16 44  1  0  0  0  0
 20 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C([H])([H])C([H])([H])C(=O)C2=C(O[H])C2=C3OC(=C([H])C(=O)C3=C(C([H])=C12)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O7/c1-4-22(3,28)14-8-13(25)15-9(2)7-10-16(21(15)29-14)20(27)18-12(24)6-5-11(23)17(18)19(10)26/h7-8,26-28H,4-6H2,1-3H3/t22-/m0/s1

> <INCHI_KEY>
CAICRNNJVRUMNG-UHFFFAOYSA-N

> <FORMULA>
C22H20O7

> <MOLECULAR_WEIGHT>
396.395

> <EXACT_MASS>
396.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.83654897548507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,12-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-8,9,10,11-tetrahydro-4H-1-oxatetraphene-4,8,11-trione

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.403588392

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.493515428474609

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.549043153265125

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3586744059291407

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
106.74029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,12-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-9,10-dihydro-1-oxatetraphene-4,8,11-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -4.2195    0.1081    1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    1.5021    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    1.4427   -0.0713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0182    2.7875   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    1.2346   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.3289   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.8123   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.8797   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -2.9136   -1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -1.7589   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -2.7990   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -4.0722   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -2.6269   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -1.4798   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -1.3084   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.3087   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -0.1530    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    0.8784    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    0.7430    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    1.7156    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.4467   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.5951   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    0.4058   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    2.1038    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    3.1400    1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    2.1504    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    1.3954    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134    0.0056    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -1.0155    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -0.0087    2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -0.0729    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.6009    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    2.1936    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    1.8647    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    2.8978   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    3.0069   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    3.5907    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893    1.2995   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -0.8487   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -4.7396   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -3.8984   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -4.5988   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -3.4419   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -3.1993   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    2.5956    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    1.6916    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    3.2238    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183    1.8663   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    1.4071    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  6
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 23  6  1  0
 22 10  1  0
 21 14  1  0
 28 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 20 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  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      -4.220   0.108   1.842  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.754   1.502   1.437  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.494   1.443  -0.071  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.018   2.788  -0.568  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.731   1.235  -0.676  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.584   0.329  -0.404  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.109  -0.812  -0.974  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.307  -1.880  -1.301  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.811  -2.914  -1.824  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.958  -1.759  -1.036  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.106  -2.799  -1.340  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.613  -4.072  -1.956  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.248  -2.627  -1.050  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.753  -1.480  -0.484  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.097  -1.308  -0.210  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.994  -2.309  -0.487  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.591  -0.153   0.344  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.693   0.878   0.633  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.363   0.743   0.381  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.451   1.716   0.652  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.875  -0.447  -0.187  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.479  -0.595  -0.465  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.290   0.406  -0.168  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.236   2.104   1.176  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.522   3.140   1.269  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.670   2.150   1.636  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.536   1.395   0.673  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.013   0.006   0.630  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.708  -1.016   0.824  0.00  0.00           O+0
HETATM   30  H   UNK     0      -4.343  -0.009   2.936  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.176  -0.073   1.295  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.463  -0.601   1.416  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.645   2.194   1.543  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.906   1.865   2.006  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.909   2.898  -0.591  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.420   3.007  -1.572  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.464   3.591   0.091  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.689   1.300  -1.670  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.194  -0.849  -1.165  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.299  -4.740  -2.058  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.940  -3.898  -3.014  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.333  -4.599  -1.333  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.894  -3.442  -1.294  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.828  -3.199  -0.886  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.423   2.596   1.017  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.781   1.692   2.640  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.993   3.224   1.657  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.418   1.866  -0.335  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.568   1.407   1.025  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   33   34                                             
CONECT    3    2    4    5    6                                             
CONECT    4    3   35   36   37                                             
CONECT    5    3   38                                                       
CONECT    6    3    7   23                                                  
CONECT    7    6    8   39                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   40   41   42                                             
CONECT   13   11   14   43                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   44                                                       
CONECT   17   15   18   28                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   45                                                       
CONECT   21   19   22   14                                                  
CONECT   22   21   23   10                                                  
CONECT   23   22    6                                                       
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   46   47                                             
CONECT   27   26   28   48   49                                             
CONECT   28   27   29   17                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   16                                                            
CONECT   45   20                                                            
CONECT   46   26                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   27                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

RDKit          3D

49 52  0  0  0  0  0  0  0  0999 V2000
   -4.2195    0.1081    1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    1.5021    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    1.4427   -0.0713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0182    2.7875   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    1.2346   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.3289   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.8123   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.8797   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -2.9136   -1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -1.7589   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -2.7990   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -4.0722   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -2.6269   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -1.4798   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -1.3084   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.3087   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -0.1530    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    0.8784    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    0.7430    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    1.7156    0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.4467   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.5951   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    0.4058   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    2.1038    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    3.1400    1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    2.1504    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    1.3954    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134    0.0056    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -1.0155    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -0.0087    2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -0.0729    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.6009    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    2.1936    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    1.8647    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    2.8978   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    3.0069   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    3.5907    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893    1.2995   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -0.8487   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -4.7396   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -3.8984   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -4.5988   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -3.4419   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -3.1993   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    2.5956    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    1.6916    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    3.2238    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183    1.8663   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    1.4071    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  6
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 23  6  1  0
 22 10  1  0
 21 14  1  0
 28 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 20 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2,3-Dihydroquinizarin	MeSH

Chemical Formula

C₂₂H₂₀O₇

Average Mass

396.3950 Da

Monoisotopic Mass

396.12090 Da

IUPAC Name

7,12-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-8,9,10,11-tetrahydro-4H-1-oxatetraphene-4,8,11-trione

Traditional Name

7,12-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-9,10-dihydro-1-oxatetraphene-4,8,11-trione

CAS Registry Number

Not Available

SMILES

CCC(C)(O)C1=CC(=O)C2=C(C)C=C3C(O)=C4C(=O)CCC(=O)C4=C(O)C3=C2O1

InChI Identifier

InChI=1S/C22H20O7/c1-4-22(3,28)14-8-13(25)15-9(2)7-10-16(21(15)29-14)20(27)18-12(24)6-5-11(23)17(18)19(10)26/h7-8,26-28H,4-6H2,1-3H3

InChI Key

CAICRNNJVRUMNG-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
Streptomyces	NPAtlas	12617511

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. isolate B8652	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound 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
1,4-anthraquinone
Naphthopyranone
Naphthopyran
Chromone
1-naphthol
Benzopyran
Naphthalene
1-benzopyran
Tetralin
Hydroquinone
Aryl alkyl ketone
Aryl ketone
Quinone
Pyranone
Pyran
Tertiary alcohol
Vinylogous acid
Heteroaromatic compound
Ketone
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.29	ALOGPS
logP	3.4	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.55	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	106.74 m³·mol⁻¹	ChemAxon
Polarizability	40.84 Å³	ChemAxon
Number of Rings	4	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

NPA013906

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9037479

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10862189

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maskey RP, Helmke E, Fiebig HH, Laatsch H: Parimycin: isolation and structure elucidation of a novel cytotoxic 2,3-dihydroquinizarin analogue of gamma-indomycinone from a marine streptomycete isolate. J Antibiot (Tokyo). 2002 Dec;55(12):1031-5. doi: 10.7164/antibiotics.55.1031. [PubMed:12617511 ]

Showing NP-Card for Parimycin (NP0004547)

MOL for NP0004547 (Parimycin)

3D MOL for NP0004547 (Parimycin)

3D SDF for NP0004547 (Parimycin)

3D-SDF for NP0004547 (Parimycin)

PDB for NP0004547 (Parimycin)

3D PDB for NP0004547 (Parimycin)

SMILES for NP0004547 (Parimycin)

INCHI for NP0004547 (Parimycin)

Structure for NP0004547 (Parimycin)

3D Structure for NP0004547 (Parimycin)