NP-MRD: Showing NP-Card for Nodulisporiviridin D (NP0014168)

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Record Information

Version

2.0

Created at

2021-01-05 23:24:42 UTC

Updated at

2026-02-07 08:06:07 UTC

NP-MRD ID

NP0014168

Natural Product DOI

https://doi.org/10.57994/5592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nodulisporiviridin D

Provided By

NPAtlas

Description

Nodulisporiviridin D is found in Nodulisporium. Nodulisporiviridin D was first documented in 2015 (PMID: 25978520). Based on a literature review very few articles have been published on CHEMBL3582129.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119533D          

 43 46  0  0  0  0            999 V2000
    0.7880   -1.8915    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -1.0837   -0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5556   -1.7405   -1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.0671   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.2765   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -2.2970   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -1.1136   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    0.0841   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    0.1008   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    1.4068   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    2.4733   -0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    1.4386   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    2.4086   -0.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.9274   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.5549   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -0.3277   -0.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   -0.6969   -1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.4380   -0.1144 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5544    0.9064    1.3191 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7326    1.6075    1.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.2474   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    1.1674    0.0194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6858    0.5647    0.3414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5111   -0.8600   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832   -1.7289   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -2.3958    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -2.7076    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -1.2329    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -1.1934   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -3.1709   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096   -3.2243   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    2.6107   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -1.2665    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7288    1.3223   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    1.5197    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -0.0056    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    1.2280    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320    1.6456   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    1.9949    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4765    1.0427   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166    0.5851    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
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M  END

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.7880   -1.8915    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -1.0837   -0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5556   -1.7405   -1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.0671   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.2765   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -2.2970   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -1.1136   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    0.0841   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    0.1008   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    1.4068   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    2.4733   -0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    1.4386   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    2.4086   -0.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.9274   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.5549   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -0.3277   -0.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5753    0.4380   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    0.9064    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326    1.6075    1.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.2474   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    1.1674    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5111   -0.8600   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832   -1.7289   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -2.3958    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0625    2.6107   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -1.2665    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4291   -0.2400   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    1.3223   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    1.5197    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -0.0056    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9166    0.5851    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242119533D          

 43 46  0  0  0  0            999 V2000
    0.7880   -1.8915    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -1.0837   -0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5556   -1.7405   -1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.0671   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.2765   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -2.2970   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -1.1136   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    0.0841   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    0.1008   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    1.4068   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    2.4733   -0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    1.4386   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    2.4086   -0.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.9274   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.5549   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -0.3277   -0.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   -0.6969   -1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.4380   -0.1144 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5544    0.9064    1.3191 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7326    1.6075    1.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.2474   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    1.1674    0.0194 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9096   -3.2243   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2934   -1.2665    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 24  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0014168

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])[C@]([H])(O[H])C1=C([H])OC2=C1[C@](O[H])(C1=C([H])C([H])=C3C(=O)C([H])([H])C([H])([H])C3=C1C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O6/c1-19(24)12-4-2-9-10(3-5-13(9)21)15(12)17(23)18-16(19)11(8-25-18)14(22)6-7-20/h2,4,8,14,20,22,24H,3,5-7H2,1H3/t14-,19+/m0/s1

> <INCHI_KEY>
IXWGQFUDXHHAIA-IFXJQAMLSA-N

> <FORMULA>
C19H18O6

> <MOLECULAR_WEIGHT>
342.347

> <EXACT_MASS>
342.1103383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.356802449528644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-12-[(1S)-1,3-dihydroxypropyl]-10-hydroxy-10-methyl-14-oxatetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadeca-1,6,8,11(15),12-pentaene-5,16-dione

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.20393238133333327

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.800456913606617

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.620831673191617

> <JCHEM_PKA_STRONGEST_BASIC>
-2.414524079115493

> <JCHEM_POLAR_SURFACE_AREA>
107.97

> <JCHEM_REFRACTIVITY>
90.21579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R)-12-[(1S)-1,3-dihydroxypropyl]-10-hydroxy-10-methyl-14-oxatetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadeca-1,6,8,11(15),12-pentaene-5,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.7880   -1.8915    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -1.0837   -0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5556   -1.7405   -1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.0671   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.2765   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -2.2970   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -1.1136   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    0.0841   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    0.1008   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    1.4068   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    2.4733   -0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    1.4386   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    2.4086   -0.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.9274   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.5549   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -0.3277   -0.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   -0.6969   -1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.4380   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    0.9064    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326    1.6075    1.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.2474   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    1.1674    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858    0.5647    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -0.8600   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832   -1.7289   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -2.3958    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -2.7076    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -1.2329    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -1.1934   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -3.1709   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096   -3.2243   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    2.6107   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -1.2665    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    0.1316   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -0.2400   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    1.3223   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    1.5197    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -0.0056    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    1.2280    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320    1.6456   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    1.9949    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4765    1.0427   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166    0.5851    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 21  2  1  0
  9  4  1  0
 21 12  2  0
 24  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
 14 32  1  0
 16 33  1  1
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.788  -1.892   0.893  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.194  -1.084  -0.245  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.556  -1.740  -1.440  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.267  -1.067  -0.197  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.976  -2.276  -0.216  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.343  -2.297  -0.164  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.077  -1.114  -0.091  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.403   0.084  -0.071  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.991   0.101  -0.125  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.360   1.407  -0.122  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.982   2.473  -0.059  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.108   1.439  -0.200  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.985   2.409  -0.224  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.202   1.927  -0.306  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.162   0.555  -0.340  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.315  -0.328  -0.480  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.522  -0.697  -1.838  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.575   0.438  -0.114  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.554   0.906   1.319  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.733   1.607   1.557  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.788   0.247  -0.268  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.353   1.167   0.019  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.686   0.565   0.341  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.511  -0.860  -0.033  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.383  -1.729  -0.269  0.00  0.00           O+0
HETATM   26  H   UNK     0      -0.000  -2.396   1.494  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.419  -2.708   0.501  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.424  -1.233   1.503  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.313  -1.193  -2.232  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.406  -3.171  -0.271  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.910  -3.224  -0.177  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.063   2.611  -0.339  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.293  -1.266   0.055  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.567   0.132  -2.407  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.429  -0.240  -0.249  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.729   1.322  -0.766  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.709   1.520   1.602  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.627  -0.006   1.985  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.504   1.228   1.091  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.432   1.646  -0.988  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.087   1.995   0.703  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.476   1.043  -0.262  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.917   0.585   1.429  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3    4   21                                             
CONECT    3    2   29                                                       
CONECT    4    2    5    9                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7   31                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10    4                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18   33                                             
CONECT   17   16   34                                                       
CONECT   18   16   19   35   36                                             
CONECT   19   18   20   37   38                                             
CONECT   20   19   39                                                       
CONECT   21   15    2   12                                                  
CONECT   22    8   23   40   41                                             
CONECT   23   22   24   42   43                                             
CONECT   24   23   25    7                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32   14                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   22                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   23                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

RDKit          3D

43 46  0  0  0  0  0  0  0  0999 V2000
    0.7880   -1.8915    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -1.0837   -0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5556   -1.7405   -1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.0671   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.2765   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -2.2970   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -1.1136   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    0.0841   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    0.1008   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    1.4068   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    2.4733   -0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    1.4386   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    2.4086   -0.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.9274   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.5549   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -0.3277   -0.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   -0.6969   -1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.4380   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    0.9064    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326    1.6075    1.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.2474   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    1.1674    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858    0.5647    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -0.8600   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832   -1.7289   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -2.3958    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -2.7076    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -1.2329    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -1.1934   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -3.1709   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096   -3.2243   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    2.6107   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -1.2665    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    0.1316   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291   -0.2400   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    1.3223   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    1.5197    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -0.0056    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    1.2280    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320    1.6456   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    1.9949    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4765    1.0427   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166    0.5851    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 21  2  1  0
  9  4  1  0
 21 12  2  0
 24  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
 14 32  1  0
 16 33  1  1
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
M  END

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

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₆

Average Mass

342.3470 Da

Monoisotopic Mass

342.11034 Da

IUPAC Name

(10R)-12-[(1S)-1,3-dihydroxypropyl]-10-hydroxy-10-methyl-14-oxatetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadeca-1,6,8,11(15),12-pentaene-5,16-dione

Traditional Name

(10R)-12-[(1S)-1,3-dihydroxypropyl]-10-hydroxy-10-methyl-14-oxatetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadeca-1,6,8,11(15),12-pentaene-5,16-dione

CAS Registry Number

Not Available

SMILES

C[C@]1(O)C2=C(OC=C2[C@@H](O)CCO)C(=O)C2=C1C=CC1=C2CCC1=O

InChI Identifier

InChI=1S/C19H18O6/c1-19(24)12-4-2-9-10(3-5-13(9)21)15(12)17(23)18-16(19)11(8-25-18)14(22)6-7-20/h2,4,8,14,20,22,24H,3,5-7H2,1H3/t14-,19+/m0/s1

InChI Key

IXWGQFUDXHHAIA-IFXJQAMLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, 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, 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, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, Dimethylsulfoxide-d6, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-07	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, Dimethylsulfoxide-d6, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-07	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Nodulisporium	NPAtlas	25978520
Nodulisporium strain numbered 65-12-7-1		Not Available

Chemical Taxonomy

Classification

Not classified

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	1.46	ALOGPS
logP	0.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.62	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.97 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.22 m³·mol⁻¹	ChemAxon
Polarizability	35.36 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

NPA011216

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58859211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122179367

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao Q, Chen GD, Feng XL, Yu Y, He RR, Li XX, Huang Y, Zhou WX, Guo LD, Zheng YZ, Yao XS, Gao H: Nodulisporiviridins A-H, Bioactive Viridins from Nodulisporium sp. J Nat Prod. 2015 Jun 26;78(6):1221-30. doi: 10.1021/np500912t. Epub 2015 May 15. [PubMed:25978520 ]
DOI: 10.1021/np500912t
PMID: 25978520

Showing NP-Card for Nodulisporiviridin D (NP0014168)

MOL for NP0014168 (Nodulisporiviridin D)

3D MOL for NP0014168 (Nodulisporiviridin D)

3D SDF for NP0014168 (Nodulisporiviridin D)

3D-SDF for NP0014168 (Nodulisporiviridin D)

PDB for NP0014168 (Nodulisporiviridin D)

3D PDB for NP0014168 (Nodulisporiviridin D)

SMILES for NP0014168 (Nodulisporiviridin D)

INCHI for NP0014168 (Nodulisporiviridin D)

Structure for NP0014168 (Nodulisporiviridin D)

3D Structure for NP0014168 (Nodulisporiviridin D)