NP-MRD: Showing NP-Card for ophiohayatone A (NP0028792)

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Record Information

Version

2.0

Created at

2021-06-19 20:35:12 UTC

Updated at

2021-06-29 23:55:47 UTC

NP-MRD ID

NP0028792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ophiohayatone A

Provided By

JEOL Database JEOL Logo

Description

ophiohayatone A is found in Ophiorrhiza hayatana OHWI. ophiohayatone A was first documented in 2005 (Chan, H.-H., et al.). Based on a literature review very few articles have been published on 3,6-dihydroxy-2-(methoxymethyl)-9,10-dihydroanthracene-9,10-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122353D          

 33 35  0  0  0  0            999 V2000
   -2.6915    7.5861    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    6.3780    0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    5.2429    0.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9983    3.9522    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    2.7505   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    1.5124    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.4594    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.6425    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    3.8695    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    4.9736    2.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957    0.1620    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.1086    2.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -1.0793    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.3138    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -3.4817    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -4.7042    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -3.4390    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   -2.2098   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0262    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.2721   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    0.3228   -1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    8.4178    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768    7.5684    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463    7.7368   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939    5.1950    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    5.3573   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    2.7775   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    2.6184    2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788    5.7545    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -2.3480    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -4.5895    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -4.3611   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.1801   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 17  1  0  0  0  0
 15 14  2  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  9  1  0  0  0  0
  9  8  2  0  0  0  0
 17 18  2  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 20 21  2  0  0  0  0
 19 20  1  0  0  0  0
 15 16  1  0  0  0  0
 20  6  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  4  3  1  0  0  0  0
  7  6  2  0  0  0  0
  3  2  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 14 30  1  0  0  0  0
  5 27  1  0  0  0  0
  8 28  1  0  0  0  0
 16 31  1  0  0  0  0
 10 29  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END

     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.6915    7.5861    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    6.3780    0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    5.2429    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983    3.9522    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    2.7505   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    1.5124    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.4594    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.6425    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    3.8695    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    4.9736    2.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957    0.1620    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.1086    2.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -1.0793    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.3138    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -3.4817    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -4.7042    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -3.4390    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   -2.2098   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0262    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.2721   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    0.3228   -1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    8.4178    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768    7.5684    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463    7.7368   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939    5.1950    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    5.3573   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    2.7775   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    2.6184    2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788    5.7545    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -2.3480    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -4.5895    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -4.3611   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.1801   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 13 19  2  0
 15 17  1  0
 15 14  2  0
  7  8  1  0
  6  5  1  0
  5  4  2  0
  4  9  1  0
  9  8  2  0
 17 18  2  0
 11 12  2  0
 13 11  1  0
 20 21  2  0
 19 20  1  0
 15 16  1  0
 20  6  1  0
  9 10  1  0
  7 11  1  0
  4  3  1  0
  7  6  2  0
  3  2  1  0
 18 19  1  0
  2  1  1  0
 17 32  1  0
 18 33  1  0
 14 30  1  0
  5 27  1  0
  8 28  1  0
 16 31  1  0
 10 29  1  0
  3 25  1  0
  3 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END


  Mrv1652306192122353D          

 33 35  0  0  0  0            999 V2000
   -2.6915    7.5861    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    6.3780    0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    5.2429    0.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9983    3.9522    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    2.7505   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    1.5124    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.4594    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.6425    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    3.8695    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    4.9736    2.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957    0.1620    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.1086    2.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -1.0793    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.3138    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -3.4817    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -4.7042    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -3.4390    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   -2.2098   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0262    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.2721   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    0.3228   -1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    8.4178    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768    7.5684    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463    7.7368   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939    5.1950    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    5.3573   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    2.7775   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    2.6184    2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788    5.7545    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -2.3480    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -4.5895    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -4.3611   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.1801   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 17  1  0  0  0  0
 15 14  2  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  9  1  0  0  0  0
  9  8  2  0  0  0  0
 17 18  2  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 20 21  2  0  0  0  0
 19 20  1  0  0  0  0
 15 16  1  0  0  0  0
 20  6  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  4  3  1  0  0  0  0
  7  6  2  0  0  0  0
  3  2  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 14 30  1  0  0  0  0
  5 27  1  0  0  0  0
  8 28  1  0  0  0  0
 16 31  1  0  0  0  0
 10 29  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028792

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-21-7-8-4-11-13(6-14(8)18)16(20)12-5-9(17)2-3-10(12)15(11)19/h2-6,17-18H,7H2,1H3

> <INCHI_KEY>
BTNISWPIOSAYEQ-UHFFFAOYSA-N

> <FORMULA>
C16H12O5

> <MOLECULAR_WEIGHT>
284.267

> <EXACT_MASS>
284.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.36991789904946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-dihydroxy-2-(methoxymethyl)-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.1873521676666665

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.454219021539907

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.754951754011999

> <JCHEM_PKA_STRONGEST_BASIC>
-4.132718271879455

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
76.67989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.6915    7.5861    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    6.3780    0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    5.2429    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983    3.9522    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    2.7505   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    1.5124    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.4594    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.6425    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    3.8695    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    4.9736    2.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957    0.1620    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.1086    2.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -1.0793    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.3138    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -3.4817    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -4.7042    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -3.4390    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   -2.2098   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0262    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.2721   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    0.3228   -1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    8.4178    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768    7.5684    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463    7.7368   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939    5.1950    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    5.3573   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    2.7775   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    2.6184    2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788    5.7545    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -2.3480    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -4.5895    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -4.3611   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.1801   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 13 19  2  0
 15 17  1  0
 15 14  2  0
  7  8  1  0
  6  5  1  0
  5  4  2  0
  4  9  1  0
  9  8  2  0
 17 18  2  0
 11 12  2  0
 13 11  1  0
 20 21  2  0
 19 20  1  0
 15 16  1  0
 20  6  1  0
  9 10  1  0
  7 11  1  0
  4  3  1  0
  7  6  2  0
  3  2  1  0
 18 19  1  0
  2  1  1  0
 17 32  1  0
 18 33  1  0
 14 30  1  0
  5 27  1  0
  8 28  1  0
 16 31  1  0
 10 29  1  0
  3 25  1  0
  3 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.692   7.586   0.298  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.109   6.378   0.777  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.605   5.243   0.060  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.998   3.952   0.565  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.447   2.751  -0.014  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.927   1.512   0.394  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.950   1.459   1.383  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.491   2.643   1.967  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.013   3.869   1.558  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.507   4.974   2.182  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.396   0.162   1.819  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.465   0.109   2.689  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.891  -1.079   1.191  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.369  -2.314   1.601  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.838  -3.482   1.009  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.360  -4.704   1.375  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.814  -3.439   0.019  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.334  -2.210  -0.389  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.871  -1.026   0.199  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.424   0.272  -0.236  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.283   0.323  -1.107  0.00  0.00           O+0
HETATM   22  H   UNK     0      -2.279   8.418   0.875  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.777   7.568   0.436  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.446   7.737  -0.758  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.694   5.195   0.184  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.359   5.357  -1.002  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.211   2.777  -0.791  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.273   2.618   2.742  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.979   5.755   1.819  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.394  -2.348   2.375  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.311  -4.590   2.069  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.170  -4.361  -0.434  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.098  -2.180  -1.164  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   25   26                                             
CONECT    4    5    9    3                                                  
CONECT    5    6    4   27                                                  
CONECT    6    5   20    7                                                  
CONECT    7    8   11    6                                                  
CONECT    8    7    9   28                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9   29                                                       
CONECT   11   12   13    7                                                  
CONECT   12   11                                                            
CONECT   13   14   19   11                                                  
CONECT   14   13   15   30                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   31                                                       
CONECT   17   15   18   32                                                  
CONECT   18   17   19   33                                                  
CONECT   19   13   20   18                                                  
CONECT   20   21   19    6                                                  
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    5                                                            
CONECT   28    8                                                            
CONECT   29   10                                                            
CONECT   30   14                                                            
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

RDKit          3D

33 35  0  0  0  0  0  0  0  0999 V2000
   -2.6915    7.5861    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    6.3780    0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    5.2429    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983    3.9522    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    2.7505   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    1.5124    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.4594    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.6425    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    3.8695    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    4.9736    2.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957    0.1620    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.1086    2.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -1.0793    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.3138    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -3.4817    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -4.7042    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -3.4390    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   -2.2098   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0262    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.2721   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    0.3228   -1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    8.4178    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768    7.5684    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463    7.7368   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939    5.1950    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    5.3573   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    2.7775   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    2.6184    2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788    5.7545    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -2.3480    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -4.5895    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -4.3611   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.1801   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 13 19  2  0
 15 17  1  0
 15 14  2  0
  7  8  1  0
  6  5  1  0
  5  4  2  0
  4  9  1  0
  9  8  2  0
 17 18  2  0
 11 12  2  0
 13 11  1  0
 20 21  2  0
 19 20  1  0
 15 16  1  0
 20  6  1  0
  9 10  1  0
  7 11  1  0
  4  3  1  0
  7  6  2  0
  3  2  1  0
 18 19  1  0
  2  1  1  0
 17 32  1  0
 18 33  1  0
 14 30  1  0
  5 27  1  0
  8 28  1  0
 16 31  1  0
 10 29  1  0
  3 25  1  0
  3 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₂O₅

Average Mass

284.2670 Da

Monoisotopic Mass

284.06847 Da

IUPAC Name

3,6-dihydroxy-2-(methoxymethyl)-9,10-dihydroanthracene-9,10-dione

Traditional Name

3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1[H])C(=O)C1=C(C([H])=C(O[H])C(=C1[H])C([H])([H])OC([H])([H])[H])C2=O

InChI Identifier

InChI=1S/C16H12O5/c1-21-7-8-4-11-13(6-14(8)18)16(20)12-5-9(17)2-3-10(12)15(11)19/h2-6,17-18H,7H2,1H3

InChI Key

BTNISWPIOSAYEQ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ophiorrhiza hayatana	JEOL database	Chan, H.-H., et al, Chem. Pharm. Bull. 53, 1232 (2005)
Ophiorrhiza hayatana OHWI	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as hydroxyanthraquinones. These 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
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Ketone
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.83	ALOGPS
logP	2.19	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.75	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.68 m³·mol⁻¹	ChemAxon
Polarizability	29.37 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

C00032094

Chemspider ID

9754828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11580062

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chan, H.-H., et al. (2005). Chan, H.-H., et al, Chem. Pharm. Bull. 53, 1232 (2005). Chem. Pharm. Bull..

Showing NP-Card for ophiohayatone A (NP0028792)

MOL for NP0028792 (ophiohayatone A)

3D MOL for NP0028792 (ophiohayatone A)

3D SDF for NP0028792 (ophiohayatone A)

3D-SDF for NP0028792 (ophiohayatone A)

PDB for NP0028792 (ophiohayatone A)

3D PDB for NP0028792 (ophiohayatone A)

SMILES for NP0028792 (ophiohayatone A)

INCHI for NP0028792 (ophiohayatone A)

Structure for NP0028792 (ophiohayatone A)

3D Structure for NP0028792 (ophiohayatone A)