NP-MRD: Showing NP-Card for (2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester (NP0010341)

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Record Information

Version

2.0

Created at

2021-01-05 19:53:46 UTC

Updated at

2021-07-15 17:05:49 UTC

NP-MRD ID

NP0010341

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester

Provided By

NPAtlas

Description

(2S,10R,3'S,4'S,6'S)-4'-Deacetylgriseusin B methyl belongs to the class of organic compounds known as benzoisochromanequinones. These are benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. (2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester is found in Streptomyces. Based on a literature review very few articles have been published on (2S,10R,3'S,4'S,6'S)-4'-Deacetylgriseusin B methyl.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107373D          

 52 55  0  0  0  0            999 V2000
   -5.1025    2.2302    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    1.9888   -0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    0.6970   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -0.2143    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    0.5173   -1.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4266    0.4278   -1.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0462    1.7060   -0.7670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3561    1.5513   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    0.3938   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.1971    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -0.9814    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    1.3400    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    1.1925    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -0.0168    1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526    2.3417    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    3.5641    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    3.6956    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.5888    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    2.7381   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    3.8506   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.8482   -0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7934   -1.7270   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -3.0033   -0.9705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2697   -4.0578   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -3.2041   -0.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0664   -2.6427    1.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4263   -2.3404    1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -1.4048    1.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9653   -0.4856    1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -0.6952   -0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421    1.3259    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746    2.5599    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    3.0897    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2331   -0.4178   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    0.4198   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    2.5128   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    2.0068    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -0.9134    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.2293    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599    4.4439    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0982   -3.2078   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -4.3162   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -5.0079   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8685   -2.9053   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -4.3248   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -3.3933    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -3.1923    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.5731    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.9847    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  9 21  1  0  0  0  0
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 30  6  1  0  0  0  0
 19  8  1  0  0  0  0
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 18 12  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  6  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 23 43  1  6  0  0  0
 24 44  1  0  0  0  0
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 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  1  0  0  0
 27 50  1  0  0  0  0
 28 51  1  1  0  0  0
 29 52  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.1025    2.2302    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    1.9888   -0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8829    0.5173   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    0.4278   -1.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0462    1.7060   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.5513   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    0.3938   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.1971    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -0.9814    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    1.3400    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    1.1925    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -0.0168    1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526    2.3417    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    3.5641    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    3.6956    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.5888    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    2.7381   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    3.8506   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.8482   -0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7934   -1.7270   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -3.0033   -0.9705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2697   -4.0578   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -3.2041   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -2.6427    1.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8531    0.4198   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2892    2.2293    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0423   -4.3162   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -5.0079   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1353   -4.3248   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5200   -0.9847    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 52  1  0
M  END


  Mrv1652306242107373D          

 52 55  0  0  0  0            999 V2000
   -5.1025    2.2302    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    1.9888   -0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    0.6970   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -0.2143    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    0.5173   -1.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4266    0.4278   -1.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0462    1.7060   -0.7670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3561    1.5513   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    0.3938   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1242    1.3400    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    1.1925    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -0.0168    1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7369    2.0068    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2892    2.2293    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0982   -3.2078   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -4.3162   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -5.0079   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -3.7626    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -2.9053   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -4.3248   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -3.3933    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -3.1923    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.5731    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.9847    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30  6  1  0  0  0  0
 19  8  1  0  0  0  0
 28 21  1  0  0  0  0
 18 12  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  6  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 23 43  1  6  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  1  0  0  0
 27 50  1  0  0  0  0
 28 51  1  1  0  0  0
 29 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])C([H])([H])[C@@]([H])(O[C@@]31O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c1-9-6-14(23)20(27)21(29-9)17-12(7-10(30-21)8-15(24)28-2)18(25)11-4-3-5-13(22)16(11)19(17)26/h3-5,9-10,14,20,22-23,27H,6-8H2,1-2H3/t9-,10+,14-,20-,21-/m0/s1

> <INCHI_KEY>
FCQDOFMWLSTZJE-SZXKUEQVSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.398

> <EXACT_MASS>
418.126382288

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.3959925330429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1S,3R,3'S,4'S,6'S)-3',4',9-trihydroxy-6'-methyl-5,10-dioxo-3,4,5,10-tetrahydrospiro[naphtho[2,3-c]pyran-1,2'-oxane]-3-yl]acetate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.9988827106666676

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.222990918407607

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.189236952837

> <JCHEM_PKA_STRONGEST_BASIC>
-3.26243885915179

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
102.02479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,3R,3'S,4'S,6'S)-3',4',9-trihydroxy-6'-methyl-5,10-dioxo-3,4-dihydrospiro[naphtho[2,3-c]pyran-1,2'-oxane]-3-ylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.1025    2.2302    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    1.9888   -0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    0.6970   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -0.2143    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    0.5173   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    0.4278   -1.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0462    1.7060   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.5513   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    0.3938   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.1971    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -0.9814    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    1.3400    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    1.1925    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -0.0168    1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526    2.3417    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    3.5641    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    3.6956    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.5888    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    2.7381   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    3.8506   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.8482   -0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7934   -1.7270   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -3.0033   -0.9705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2697   -4.0578   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -3.2041   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -2.6427    1.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4263   -2.3404    1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -1.4048    1.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9653   -0.4856    1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -0.6952   -0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421    1.3259    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746    2.5599    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    3.0897    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    1.3278   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331   -0.4178   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    0.4198   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    2.5128   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    2.0068    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -0.9134    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.2293    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599    4.4439    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    4.6842    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -3.2078   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -4.3162   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -5.0079   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -3.7626    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -2.9053   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -4.3248   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -3.3933    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -3.1923    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.5731    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.9847    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 21 30  1  0
 30  6  1  0
 19  8  1  0
 28 21  1  0
 18 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  6
  7 37  1  0
  7 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 23 43  1  6
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  1
 27 50  1  0
 28 51  1  1
 29 52  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.103   2.230   0.730  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.225   1.989  -0.366  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.789   0.697  -0.688  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.223  -0.214   0.050  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.883   0.517  -1.835  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.427   0.428  -1.466  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.046   1.706  -0.767  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.356   1.551  -0.309  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.857   0.394  -0.032  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.262   0.197   0.420  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.637  -0.981   0.660  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.124   1.340   0.564  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.450   1.192   0.987  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.004  -0.017   1.285  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.253   2.342   1.112  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.722   3.564   0.820  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.406   3.696   0.402  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.606   2.589   0.273  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.230   2.738  -0.166  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.733   3.851  -0.436  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.012  -0.848  -0.154  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.793  -1.727  -0.893  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.308  -3.003  -0.971  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.270  -4.058  -0.501  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.000  -3.204  -0.248  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.066  -2.643   1.121  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.426  -2.340   1.373  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.248  -1.405   1.231  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.965  -0.486   1.993  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.171  -0.695  -0.777  0.00  0.00           O+0
HETATM   31  H   UNK     0      -5.242   1.326   1.360  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.075   2.560   0.308  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.690   3.090   1.281  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.076   1.328  -2.578  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.233  -0.418  -2.360  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.853   0.420  -2.437  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.041   2.513  -1.534  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.737   2.007   0.017  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.684  -0.913   1.282  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.289   2.229   1.443  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.360   4.444   0.923  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.997   4.684   0.172  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.098  -3.208  -2.043  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.042  -4.316  -1.259  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.757  -5.008  -0.247  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.830  -3.763   0.408  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.869  -2.905  -0.876  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.135  -4.325  -0.136  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.822  -3.393   1.918  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.909  -3.192   1.127  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.693  -1.573   1.794  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.520  -0.985   2.627  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   34   35                                             
CONECT    6    5    7   30   36                                             
CONECT    7    6    8   37   38                                             
CONECT    8    7    9   19                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   39                                                       
CONECT   15   13   16   40                                                  
CONECT   16   15   17   41                                                  
CONECT   17   16   18   42                                                  
CONECT   18   17   19   12                                                  
CONECT   19   18   20    8                                                  
CONECT   20   19                                                            
CONECT   21    9   22   30   28                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25   43                                             
CONECT   24   23   44   45   46                                             
CONECT   25   23   26   47   48                                             
CONECT   26   25   27   28   49                                             
CONECT   27   26   50                                                       
CONECT   28   26   29   21   51                                             
CONECT   29   28   52                                                       
CONECT   30   21    6                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

RDKit          3D

52 55  0  0  0  0  0  0  0  0999 V2000
   -5.1025    2.2302    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    1.9888   -0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    0.6970   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -0.2143    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    0.5173   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    0.4278   -1.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0462    1.7060   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.5513   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    0.3938   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.1971    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -0.9814    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    1.3400    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    1.1925    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -0.0168    1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526    2.3417    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    3.5641    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    3.6956    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.5888    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    2.7381   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    3.8506   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.8482   -0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7934   -1.7270   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -3.0033   -0.9705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2697   -4.0578   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -3.2041   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -2.6427    1.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4263   -2.3404    1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -1.4048    1.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9653   -0.4856    1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -0.6952   -0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421    1.3259    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746    2.5599    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    3.0897    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    1.3278   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331   -0.4178   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    0.4198   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    2.5128   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    2.0068    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -0.9134    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.2293    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599    4.4439    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    4.6842    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -3.2078   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -4.3162   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -5.0079   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -3.7626    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -2.9053   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -4.3248   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -3.3933    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -3.1923    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.5731    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.9847    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 21 30  1  0
 30  6  1  0
 19  8  1  0
 28 21  1  0
 18 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  6
  7 37  1  0
  7 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 23 43  1  6
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  1
 27 50  1  0
 28 51  1  1
 29 52  1  0
M  END

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

Synonyms

Value	Source
Methyl 2-[(1S,3R,3's,4's,6's)-3',4',9-trihydroxy-6'-methyl-5,10-dioxo-3,4,5,10-tetrahydrospiro[naphtho[2,3-c]pyran-1,2'-oxane]-3-yl]acetic acid	Generator

Chemical Formula

C₂₁H₂₂O₉

Average Mass

418.3980 Da

Monoisotopic Mass

418.12638 Da

IUPAC Name

methyl 2-[(1S,3R,3'S,4'S,6'S)-3',4',9-trihydroxy-6'-methyl-5,10-dioxo-3,4,5,10-tetrahydrospiro[naphtho[2,3-c]pyran-1,2'-oxane]-3-yl]acetate

Traditional Name

methyl (1S,3R,3'S,4'S,6'S)-3',4',9-trihydroxy-6'-methyl-5,10-dioxo-3,4-dihydrospiro[naphtho[2,3-c]pyran-1,2'-oxane]-3-ylacetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)[C@]2(O[C@@H](C)C[C@H](O)[C@@H]2O)O1

InChI Identifier

InChI=1S/C21H22O9/c1-9-6-14(23)20(27)21(29-9)17-12(7-10(30-21)8-15(24)28-2)18(25)11-4-3-5-13(22)16(11)19(17)26/h3-5,9-10,14,20,22-23,27H,6-8H2,1-2H3/t9-,10+,14-,20-,21-/m0/s1

InChI Key

FCQDOFMWLSTZJE-SZXKUEQVSA-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
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
Streptomyces	NPAtlas	21934691

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoisochromanequinones. These are benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isochromanequinones

Sub Class

Benzoisochromanequinones

Direct Parent

Benzoisochromanequinones

Alternative Parents

Substituents

Benzoisochromanequinone
Naphthopyranone
Naphthopyran
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Pyranone
Benzenoid
Oxane
Pyran
Vinylogous acid
Methyl ester
1,2-diol
Carboxylic acid ester
Ketone
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aldehyde
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	1.26	ALOGPS
logP	1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.02 m³·mol⁻¹	ChemAxon
Polarizability	41.4 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

NPA006275

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58826672

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56834144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester (NP0010341)

MOL for NP0010341 ((2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester)

3D MOL for NP0010341 ((2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester)

3D SDF for NP0010341 ((2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester)

3D-SDF for NP0010341 ((2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester)

PDB for NP0010341 ((2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester)

3D PDB for NP0010341 ((2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester)

SMILES for NP0010341 ((2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester)

INCHI for NP0010341 ((2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester)

Structure for NP0010341 ((2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester)

3D Structure for NP0010341 ((2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester)