NP-MRD: Showing NP-Card for 3-acetoxybostrycin (NP0036699)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 19:48:14 UTC

Updated at

2021-06-30 00:08:29 UTC

NP-MRD ID

NP0036699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-acetoxybostrycin

Provided By

JEOL Database JEOL Logo

Description

3-Acetoxybostrycin 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. 3-acetoxybostrycin is found in Nigrospora sp. 3-acetoxybostrycin was first documented in 2012 (Yang, K. -L., et al.). Based on a literature review very few articles have been published on 3-Acetoxybostrycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121483D          

 45 47  0  0  0  0            999 V2000
   -4.7413    0.2531   -5.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857   -1.1233   -5.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -1.4264   -4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -2.5904   -4.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -3.0312   -3.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -4.1027   -3.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -2.1592   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -2.5425   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -3.7410   -0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -1.7243    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -0.5159    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.1341   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151    1.0736   -0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -0.9490   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -0.5309   -2.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.5329   -2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    0.4005    1.6368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6312   -0.2731    2.9290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7405   -1.1096    3.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.7868    3.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -1.1022    2.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7085   -0.2333    2.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    0.3603    3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.2360    2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    0.2095    4.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -2.1694    1.5469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1764   -3.3361    2.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254    0.7668   -5.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104    0.3060   -6.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    0.7480   -5.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -3.2668   -5.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -4.2102   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    1.2195   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    1.2379    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.8479    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -1.8698    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -0.4674    3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -1.6066    4.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    0.4544    4.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.6072    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.6934    3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    0.6372    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    2.0301    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -2.4583    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -3.9891    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
 14  7  2  0  0  0  0
 11 17  1  0  0  0  0
 10 26  1  0  0  0  0
 26 21  1  0  0  0  0
 21 18  1  0  0  0  0
 18 17  1  0  0  0  0
  3  4  2  0  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 15 16  2  0  0  0  0
 14 12  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
  8 10  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
 18 20  1  1  0  0  0
 21 22  1  0  0  0  0
 11 10  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
  4 31  1  0  0  0  0
 26 44  1  6  0  0  0
 21 40  1  1  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 13 33  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 20 39  1  0  0  0  0
  9 32  1  0  0  0  0
 27 45  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.7413    0.2531   -5.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857   -1.1233   -5.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -1.4264   -4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -2.5904   -4.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -3.0312   -3.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -4.1027   -3.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -2.1592   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -2.5425   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -3.7410   -0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -1.7243    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -0.5159    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.1341   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151    1.0736   -0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -0.9490   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -0.5309   -2.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.5329   -2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    0.4005    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -0.2731    2.9290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7405   -1.1096    3.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.7868    3.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -1.1022    2.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7085   -0.2333    2.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    0.3603    3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.2360    2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    0.2095    4.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -2.1694    1.5469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1764   -3.3361    2.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254    0.7668   -5.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104    0.3060   -6.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    0.7480   -5.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -3.2668   -5.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -4.2102   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    1.2195   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    1.2379    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.8479    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -1.8698    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -0.4674    3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -1.6066    4.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    0.4544    4.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.6072    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.6934    3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    0.6372    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    2.0301    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -2.4583    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -3.9891    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  3  1  0
 14  7  2  0
 11 17  1  0
 10 26  1  0
 26 21  1  0
 21 18  1  0
 18 17  1  0
  3  4  2  0
 18 19  1  0
 23 24  1  0
 12 13  1  0
  4  5  1  0
 15 16  2  0
 14 12  1  0
  3  2  1  0
  7  8  1  0
  2  1  1  0
  8 10  2  0
  5  6  2  0
 11 12  2  0
 18 20  1  1
 21 22  1  0
 11 10  1  0
  8  9  1  0
  5  7  1  0
 23 25  2  0
 26 27  1  0
 22 23  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
  4 31  1  0
 26 44  1  6
 21 40  1  1
 17 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 13 33  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 20 39  1  0
  9 32  1  0
 27 45  1  0
M  END


  Mrv1652306202121483D          

 45 47  0  0  0  0            999 V2000
   -4.7413    0.2531   -5.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857   -1.1233   -5.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -1.4264   -4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -2.5904   -4.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -3.0312   -3.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -4.1027   -3.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -2.1592   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -2.5425   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -3.7410   -0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -1.7243    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -0.5159    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.1341   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151    1.0736   -0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -0.9490   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -0.5309   -2.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.5329   -2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    0.4005    1.6368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6312   -0.2731    2.9290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7405   -1.1096    3.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.7868    3.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -1.1022    2.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7085   -0.2333    2.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    0.3603    3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.2360    2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    0.2095    4.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -2.1694    1.5469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1764   -3.3361    2.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254    0.7668   -5.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104    0.3060   -6.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    0.7480   -5.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -3.2668   -5.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -4.2102   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    1.2195   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    1.2379    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.8479    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -1.8698    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -0.4674    3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -1.6066    4.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    0.4544    4.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.6072    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.6934    3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    0.6372    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    2.0301    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -2.4583    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -3.9891    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
 14  7  2  0  0  0  0
 11 17  1  0  0  0  0
 10 26  1  0  0  0  0
 26 21  1  0  0  0  0
 21 18  1  0  0  0  0
 18 17  1  0  0  0  0
  3  4  2  0  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 15 16  2  0  0  0  0
 14 12  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
  8 10  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
 18 20  1  1  0  0  0
 21 22  1  0  0  0  0
 11 10  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
  4 31  1  0  0  0  0
 26 44  1  6  0  0  0
 21 40  1  1  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 13 33  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 20 39  1  0  0  0  0
  9 32  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036699

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O9/c1-6(19)27-17-16(24)10-7(5-18(17,2)25)13(21)12-11(15(10)23)8(20)4-9(26-3)14(12)22/h4,16-17,21,23-25H,5H2,1-3H3/t16-,17+,18-/m0/s1

> <INCHI_KEY>
DVJQEKCWICUQJN-KSZLIROESA-N

> <FORMULA>
C18H18O9

> <MOLECULAR_WEIGHT>
378.333

> <EXACT_MASS>
378.09508216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.584103448781896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-1,2,3,4,5,8-hexahydroanthracen-2-yl acetate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
0.5746950189999998

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.262613747314498

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.21051086140139

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3495595614587916

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
92.37400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.7413    0.2531   -5.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857   -1.1233   -5.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -1.4264   -4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -2.5904   -4.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -3.0312   -3.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -4.1027   -3.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -2.1592   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -2.5425   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -3.7410   -0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -1.7243    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -0.5159    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.1341   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151    1.0736   -0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -0.9490   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -0.5309   -2.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.5329   -2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    0.4005    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -0.2731    2.9290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7405   -1.1096    3.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.7868    3.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -1.1022    2.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7085   -0.2333    2.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    0.3603    3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.2360    2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    0.2095    4.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -2.1694    1.5469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1764   -3.3361    2.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254    0.7668   -5.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104    0.3060   -6.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    0.7480   -5.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -3.2668   -5.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -4.2102   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    1.2195   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    1.2379    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.8479    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -1.8698    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -0.4674    3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -1.6066    4.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    0.4544    4.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.6072    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.6934    3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    0.6372    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    2.0301    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -2.4583    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -3.9891    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  3  1  0
 14  7  2  0
 11 17  1  0
 10 26  1  0
 26 21  1  0
 21 18  1  0
 18 17  1  0
  3  4  2  0
 18 19  1  0
 23 24  1  0
 12 13  1  0
  4  5  1  0
 15 16  2  0
 14 12  1  0
  3  2  1  0
  7  8  1  0
  2  1  1  0
  8 10  2  0
  5  6  2  0
 11 12  2  0
 18 20  1  1
 21 22  1  0
 11 10  1  0
  8  9  1  0
  5  7  1  0
 23 25  2  0
 26 27  1  0
 22 23  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
  4 31  1  0
 26 44  1  6
 21 40  1  1
 17 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 13 33  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 20 39  1  0
  9 32  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.741   0.253  -5.674  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.686  -1.123  -5.311  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.936  -1.426  -4.183  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.283  -2.590  -4.168  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.468  -3.031  -3.031  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.872  -4.103  -3.065  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.373  -2.159  -1.850  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.591  -2.543  -0.748  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.916  -3.741  -0.715  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.476  -1.724   0.391  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.198  -0.516   0.433  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.967  -0.134  -0.684  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.615   1.074  -0.601  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.059  -0.949  -1.825  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.879  -0.531  -2.985  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.490   0.533  -2.925  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.124   0.401   1.637  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.631  -0.273   2.929  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.740  -1.110   3.579  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.343   0.787   3.864  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.358  -1.102   2.632  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.709  -0.233   2.156  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.466   0.360   3.118  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.505   1.236   2.490  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.318   0.210   4.324  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.598  -2.169   1.547  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.176  -3.336   2.136  0.00  0.00           O+0
HETATM   28  H   UNK     0      -5.525   0.767  -5.111  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.010   0.306  -6.734  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.772   0.748  -5.550  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.325  -3.267  -5.015  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.055  -4.210  -1.572  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.139   1.220  -1.420  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.460   1.238   1.382  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.108   0.848   1.834  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.151  -1.870   2.909  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.568  -0.467   3.902  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.368  -1.607   4.482  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.688   0.454   4.512  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.019  -1.607   3.546  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.115   1.693   3.275  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.156   0.637   1.848  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.022   2.030   1.916  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.382  -2.458   1.143  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.235  -3.989   1.411  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3   15    4    2                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7   14    8    5                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   32                                                       
CONECT   10   26    8   11                                                  
CONECT   11   17   12   10                                                  
CONECT   12   13   14   11                                                  
CONECT   13   12   33                                                       
CONECT   14   15    7   12                                                  
CONECT   15   14    3   16                                                  
CONECT   16   15                                                            
CONECT   17   11   18   34   35                                             
CONECT   18   21   17   19   20                                             
CONECT   19   18   36   37   38                                             
CONECT   20   18   39                                                       
CONECT   21   26   18   22   40                                             
CONECT   22   21   23                                                       
CONECT   23   24   25   22                                                  
CONECT   24   23   41   42   43                                             
CONECT   25   23                                                            
CONECT   26   10   21   27   44                                             
CONECT   27   26   45                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    9                                                            
CONECT   33   13                                                            
CONECT   34   17                                                            
CONECT   35   17                                                            
CONECT   36   19                                                            
CONECT   37   19                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   24                                                            
CONECT   42   24                                                            
CONECT   43   24                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
   -4.7413    0.2531   -5.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857   -1.1233   -5.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -1.4264   -4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -2.5904   -4.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -3.0312   -3.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -4.1027   -3.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -2.1592   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -2.5425   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -3.7410   -0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -1.7243    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -0.5159    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.1341   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151    1.0736   -0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -0.9490   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -0.5309   -2.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.5329   -2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    0.4005    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -0.2731    2.9290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7405   -1.1096    3.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.7868    3.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -1.1022    2.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7085   -0.2333    2.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    0.3603    3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.2360    2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    0.2095    4.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -2.1694    1.5469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1764   -3.3361    2.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254    0.7668   -5.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104    0.3060   -6.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    0.7480   -5.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -3.2668   -5.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -4.2102   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    1.2195   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    1.2379    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.8479    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -1.8698    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -0.4674    3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -1.6066    4.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    0.4544    4.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.6072    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.6934    3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    0.6372    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    2.0301    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -2.4583    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -3.9891    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  3  1  0
 14  7  2  0
 11 17  1  0
 10 26  1  0
 26 21  1  0
 21 18  1  0
 18 17  1  0
  3  4  2  0
 18 19  1  0
 23 24  1  0
 12 13  1  0
  4  5  1  0
 15 16  2  0
 14 12  1  0
  3  2  1  0
  7  8  1  0
  2  1  1  0
  8 10  2  0
  5  6  2  0
 11 12  2  0
 18 20  1  1
 21 22  1  0
 11 10  1  0
  8  9  1  0
  5  7  1  0
 23 25  2  0
 26 27  1  0
 22 23  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
  4 31  1  0
 26 44  1  6
 21 40  1  1
 17 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 13 33  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 20 39  1  0
  9 32  1  0
 27 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₉

Average Mass

378.3330 Da

Monoisotopic Mass

378.09508 Da

IUPAC Name

(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-1,2,3,4,5,8-hexahydroanthracen-2-yl acetate

Traditional Name

(1S,2R,3S)-1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=C(O[H])C3=C1C(=O)C(OC([H])([H])[H])=C([H])C3=O)[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H]

InChI Identifier

InChI=1S/C18H18O9/c1-6(19)27-17-16(24)10-7(5-18(17,2)25)13(21)12-11(15(10)23)8(20)4-9(26-3)14(12)22/h4,16-17,21,23-25H,5H2,1-3H3/t16-,17+,18-/m0/s1

InChI Key

DVJQEKCWICUQJN-KSZLIROESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Nigrospora sp.	JEOL database	Yang, K. -L., et al, J. Nat. Prod. 75, 935 (2012)

Chemical Taxonomy

Description

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

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
1,4-anthraquinone
Tetralin
Aryl ketone
Quinone
Vinylogous ester
Vinylogous acid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
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	1.58	ALOGPS
logP	0.57	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.37 m³·mol⁻¹	ChemAxon
Polarizability	36.58 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28529654

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59052028

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang, K. -L., et al. (2012). Yang, K. -L., et al, J. Nat. Prod. 75, 935 (2012). J. Nat. Prod..

Showing NP-Card for 3-acetoxybostrycin (NP0036699)

MOL for NP0036699 (3-acetoxybostrycin)

3D MOL for NP0036699 (3-acetoxybostrycin)

3D SDF for NP0036699 (3-acetoxybostrycin)

3D-SDF for NP0036699 (3-acetoxybostrycin)

PDB for NP0036699 (3-acetoxybostrycin)

3D PDB for NP0036699 (3-acetoxybostrycin)

SMILES for NP0036699 (3-acetoxybostrycin)

INCHI for NP0036699 (3-acetoxybostrycin)

Structure for NP0036699 (3-acetoxybostrycin)

3D Structure for NP0036699 (3-acetoxybostrycin)