NP-MRD: Showing NP-Card for Terreulactone D (NP0004638)

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Record Information

Version

2.0

Created at

2020-12-09 02:04:25 UTC

Updated at

2024-09-03 04:21:38 UTC

NP-MRD ID

NP0004638

Natural Product DOI

https://doi.org/10.57994/2559

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Terreulactone D

Provided By

NPAtlas

Description

(5AR,7aR,11aS,11bS)-7a,11b-dihydroxy-9-methoxy-5a,8,8,11a-tetramethyl-3-(3,4,5-trimethoxyphenyl)-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Terreulactone D is found in Aspergillus and Aspergillus terreus Fb000501 . Terreulactone D was first documented in 2021 (PMID: 34636579). Based on a literature review very few articles have been published on (5aR,7aR,11aS,11bS)-7a,11b-dihydroxy-9-methoxy-5a,8,8,11a-tetramethyl-3-(3,4,5-trimethoxyphenyl)-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117543D          

 76 80  0  0  0  0            999 V2000
    7.6935    0.5138    2.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135    0.4542    1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430    0.3954    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    0.8272    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.7768    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.7661    2.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.7384   -0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5548    2.1064   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    0.4199   -0.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4535   -0.4506    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    1.6394    0.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5449    1.1492    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -0.0592   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.4033   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    0.4148    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4936    0.9826    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    0.7423    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4350    2.8512    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7130   -0.7666    0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5192    1.9391    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0443   -0.9163   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1849   -1.2826   -1.9064 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5751   -0.6431   -2.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7086   -1.5283    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -0.1543   -0.4995 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3514   -0.3865    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5253    2.4011   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    2.1266   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    2.8357   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -0.1918    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    2.3427   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5244    3.6366    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6890   -2.4594    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2350   -0.8759    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6309   -1.5342    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898   -4.2515   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5037   -3.8985   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -1.7786   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.1480   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.5746   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    1.1043   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -2.1444   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -1.5696   -2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -1.3113   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.3077   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -2.2867   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337   -1.3504   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -2.0856   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072   -2.0962    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429    1.6565   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.1527   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    0.6957   -2.5236 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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 38  3  1  0  0  0  0
 36  7  1  0  0  0  0
 32  9  1  0  0  0  0
 29 12  1  0  0  0  0
 27 16  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  4 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
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 14 51  1  0  0  0  0
 17 52  1  0  0  0  0
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 39 71  1  0  0  0  0
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 39 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    7.6935    0.5138    2.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135    0.4542    1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430    0.3954    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    0.8272    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.7768    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.7661    2.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.7384   -0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5548    2.1064   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    0.4199   -0.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4535   -0.4506    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    1.6394    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    1.1492    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -0.0592   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.4033   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    0.4148    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    0.1030    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    0.9826    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    0.7423    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461    1.6130    1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350    2.8512    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652   -0.4436    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7130   -0.7666    0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3175   -1.4573    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004   -1.3401   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966   -2.5414   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -3.4759   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1849   -1.2826   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0193   -0.3625   -0.6279 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7086   -1.5283    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -0.1543   -0.4995 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1299   -1.5493   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.6343   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514   -0.3865    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3995    1.4598    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8002    0.5300    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4945   -2.9514   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2678   -2.1444   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -1.5696   -2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -1.3113   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.3077   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -2.2867   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337   -1.3504   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -2.0856   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072   -2.0962    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429    1.6565   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.1527   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    0.6957   -2.5236 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 15 28  1  0
 28 29  1  0
 29 30  2  0
 13 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 38 40  1  0
 38  3  1  0
 36  7  1  0
 32  9  1  0
 29 12  1  0
 27 16  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 17 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 33 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
M  END


  Mrv1652307012117543D          

 76 80  0  0  0  0            999 V2000
    7.6935    0.5138    2.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135    0.4542    1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430    0.3954    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    0.8272    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.7768    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.7661    2.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.7384   -0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5548    2.1064   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    0.4199   -0.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4535   -0.4506    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    1.6394    0.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5449    1.1492    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -0.0592   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.4033   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    0.4148    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    0.1030    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    0.9826    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    0.7423    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461    1.6130    1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350    2.8512    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652   -0.4436    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7130   -0.7666    0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3175   -1.4573    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004   -1.3401   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966   -2.5414   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -3.4759   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291   -1.0680   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    1.5568    0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    1.9391    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    3.0554    1.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -0.9163   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.2493   -1.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9168    0.7176   -2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -1.2826   -1.9064 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5751   -0.6431   -2.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0193   -0.3625   -0.6279 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7086   -1.5283    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -0.1543   -0.4995 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1299   -1.5493   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.6343   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514   -0.3865    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3995    1.4598    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8002    0.5300    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433    1.2154    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    2.4011   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    2.1266   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    2.8357   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -0.1918    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    2.3427   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    2.1311    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -1.3476   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    1.9148    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968    2.9036    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1424    3.1330    2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244    3.6366    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6890   -2.4594    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2350   -0.8759    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6309   -1.5342    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898   -4.2515   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945   -2.9514   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -3.8985   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -1.7786   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.1480   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.5746   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    1.1043   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -2.1444   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -1.5696   -2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -1.3113   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.3077   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -2.2867   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337   -1.3504   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -2.0856   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072   -2.0962    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429    1.6565   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.1527   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    0.6957   -2.5236 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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 38  3  1  0  0  0  0
 36  7  1  0  0  0  0
 32  9  1  0  0  0  0
 29 12  1  0  0  0  0
 27 16  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  4 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 14 51  1  0  0  0  0
 17 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 37 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])C3=C(O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])C(C(OC([H])([H])[H])=C([H])C(=O)[C@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C(OC3=O)C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O10/c1-26(2)23(37-7)14-22(31)28(4)29(26,33)10-9-27(3)30(28,34)15-17-19(40-27)13-18(39-25(17)32)16-11-20(35-5)24(38-8)21(12-16)36-6/h11-14,33-34H,9-10,15H2,1-8H3/t27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
AENKBRFCOPMCEQ-GOGZTAQTSA-N

> <FORMULA>
C30H36O10

> <MOLECULAR_WEIGHT>
556.608

> <EXACT_MASS>
556.230847359

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
59.2252356800325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aR,7aR,11aS,11bS)-7a,11b-dihydroxy-9-methoxy-5a,8,8,11a-tetramethyl-3-(3,4,5-trimethoxyphenyl)-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.9470557143333345

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.802850795667325

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.876763492501471

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4018634161342183

> <JCHEM_POLAR_SURFACE_AREA>
129.98000000000002

> <JCHEM_REFRACTIVITY>
146.9866

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aR,7aR,11aS,11bS)-7a,11b-dihydroxy-9-methoxy-5a,8,8,11a-tetramethyl-3-(3,4,5-trimethoxyphenyl)-7,12-dihydro-6H-2,5-dioxatetraphene-1,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    7.6935    0.5138    2.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135    0.4542    1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430    0.3954    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    0.8272    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.7768    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.7661    2.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.7384   -0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5548    2.1064   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    0.4199   -0.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4535   -0.4506    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    1.6394    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    1.1492    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -0.0592   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.4033   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    0.4148    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    0.1030    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    0.9826    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    0.7423    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461    1.6130    1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350    2.8512    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652   -0.4436    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7130   -0.7666    0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3175   -1.4573    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004   -1.3401   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966   -2.5414   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -3.4759   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291   -1.0680   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    1.5568    0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    1.9391    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    3.0554    1.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -0.9163   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.2493   -1.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9168    0.7176   -2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -1.2826   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -0.6431   -2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -0.3625   -0.6279 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7086   -1.5283    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -0.1543   -0.4995 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1299   -1.5493   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.6343   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514   -0.3865    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3995    1.4598    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8002    0.5300    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433    1.2154    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    2.4011   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    2.1266   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    2.8357   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -0.1918    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    2.3427   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    2.1311    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -1.3476   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    1.9148    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968    2.9036    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1424    3.1330    2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244    3.6366    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6890   -2.4594    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2350   -0.8759    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6309   -1.5342    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898   -4.2515   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945   -2.9514   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -3.8985   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -1.7786   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.1480   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.5746   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    1.1043   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -2.1444   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -1.5696   -2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -1.3113   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.3077   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -2.2867   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337   -1.3504   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -2.0856   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072   -2.0962    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429    1.6565   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.1527   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    0.6957   -2.5236 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 15 28  1  0
 28 29  1  0
 29 30  2  0
 13 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 38 40  1  0
 38  3  1  0
 36  7  1  0
 32  9  1  0
 29 12  1  0
 27 16  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 17 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 33 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.694   0.514   2.451  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.213   0.454   1.127  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.843   0.395   0.823  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.999   0.827   1.726  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.572   0.777   1.435  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.721   0.766   2.342  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.189   0.738  -0.027  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.555   2.106  -0.566  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.745   0.420  -0.097  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.454  -0.451   0.980  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.852   1.639   0.126  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.545   1.149   0.117  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.910  -0.059  -0.422  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.259  -0.403  -0.368  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.200   0.415   0.196  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.611   0.103   0.277  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.494   0.983   0.860  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.847   0.742   0.967  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.746   1.613   1.548  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.435   2.851   2.111  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.365  -0.444   0.465  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.713  -0.767   0.530  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.318  -1.457   1.585  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.500  -1.340  -0.124  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.997  -2.541  -0.637  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.126  -3.476  -1.245  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.129  -1.068  -0.217  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.781   1.557   0.693  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.519   1.939   0.672  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.253   3.055   1.181  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.044  -0.916  -1.008  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.276  -0.249  -1.340  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.917   0.718  -2.450  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.185  -1.283  -1.906  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.575  -0.643  -2.039  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.019  -0.363  -0.628  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.709  -1.528   0.113  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.488  -0.154  -0.500  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.130  -1.549  -0.556  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.098   0.634  -1.628  0.00  0.00           C+0
HETATM   41  H   UNK     0       7.351  -0.387   2.978  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.399   1.460   2.948  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.800   0.530   2.388  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.343   1.215   2.672  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.525   2.401  -0.066  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.740   2.127  -1.639  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.818   2.836  -0.199  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.660  -0.192   1.473  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.924   2.343  -0.756  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.034   2.131   1.081  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.529  -1.348  -0.791  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.122   1.915   1.260  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.397   2.904   2.505  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.142   3.133   2.940  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.524   3.637   1.336  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.689  -2.459   1.302  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.235  -0.876   1.892  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.631  -1.534   2.457  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.690  -4.252  -1.777  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.495  -2.951  -2.001  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.504  -3.898  -0.410  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.478  -1.779  -0.678  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.956   0.148  -3.423  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.581   1.575  -2.527  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.131   1.104  -2.340  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.268  -2.144  -1.212  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.820  -1.570  -2.902  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.278  -1.311  -2.546  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.394   0.308  -2.605  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.121  -2.287  -0.372  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.234  -1.350  -0.658  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.835  -2.086  -1.460  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.007  -2.096   0.384  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.443   1.657  -1.296  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.051   0.153  -1.999  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.450   0.696  -2.524  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   36                                             
CONECT    8    7   45   46   47                                             
CONECT    9    7   10   11   32                                             
CONECT   10    9   48                                                       
CONECT   11    9   12   49   50                                             
CONECT   12   11   13   29                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15   51                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18   52                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   53   54   55                                             
CONECT   21   18   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   56   57   58                                             
CONECT   24   21   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   59   60   61                                             
CONECT   27   24   16   62                                                  
CONECT   28   15   29                                                       
CONECT   29   28   30   12                                                  
CONECT   30   29                                                            
CONECT   31   13   32                                                       
CONECT   32   31   33   34    9                                             
CONECT   33   32   63   64   65                                             
CONECT   34   32   35   66   67                                             
CONECT   35   34   36   68   69                                             
CONECT   36   35   37   38    7                                             
CONECT   37   36   70                                                       
CONECT   38   36   39   40    3                                             
CONECT   39   38   71   72   73                                             
CONECT   40   38   74   75   76                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   14                                                            
CONECT   52   17                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   37                                                            
CONECT   71   39                                                            
CONECT   72   39                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
    7.6935    0.5138    2.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135    0.4542    1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430    0.3954    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    0.8272    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.7768    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.7661    2.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.7384   -0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5548    2.1064   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    0.4199   -0.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4535   -0.4506    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    1.6394    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    1.1492    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -0.0592   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.4033   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    0.4148    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    0.1030    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    0.9826    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466    0.7423    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461    1.6130    1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350    2.8512    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652   -0.4436    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7130   -0.7666    0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3175   -1.4573    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004   -1.3401   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966   -2.5414   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -3.4759   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291   -1.0680   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    1.5568    0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    1.9391    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    3.0554    1.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -0.9163   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.2493   -1.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9168    0.7176   -2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -1.2826   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -0.6431   -2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -0.3625   -0.6279 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7086   -1.5283    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -0.1543   -0.4995 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0984    0.6343   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514   -0.3865    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3995    1.4598    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8002    0.5300    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433    1.2154    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    2.4011   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    2.1266   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    2.8357   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -0.1918    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    2.3427   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    2.1311    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -1.3476   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    1.9148    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968    2.9036    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1424    3.1330    2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244    3.6366    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6890   -2.4594    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2350   -0.8759    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6309   -1.5342    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898   -4.2515   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945   -2.9514   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -3.8985   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -1.7786   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.1480   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.5746   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    1.1043   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -2.1444   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -1.5696   -2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -1.3113   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.3077   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -2.2867   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2337   -1.3504   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -2.0856   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072   -2.0962    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429    1.6565   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.1527   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    0.6957   -2.5236 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
  4  5  1  0
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  7  8  1  6
  7  9  1  0
  9 10  1  1
  9 11  1  0
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  1 42  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₁₀

Average Mass

556.6080 Da

Monoisotopic Mass

556.23085 Da

IUPAC Name

(5aR,7aR,11aS,11bS)-7a,11b-dihydroxy-9-methoxy-5a,8,8,11a-tetramethyl-3-(3,4,5-trimethoxyphenyl)-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione

Traditional Name

(5aR,7aR,11aS,11bS)-7a,11b-dihydroxy-9-methoxy-5a,8,8,11a-tetramethyl-3-(3,4,5-trimethoxyphenyl)-7,12-dihydro-6H-2,5-dioxatetraphene-1,11-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)C(OC)=CC(=O)[C@]34C)O2)C(=O)O1

InChI Identifier

InChI=1S/C30H36O10/c1-26(2)23(37-7)14-22(31)28(4)29(26,33)10-9-27(3)30(28,34)15-17-19(40-27)13-18(39-25(17)32)16-11-20(35-5)24(38-8)21(12-16)36-6/h11-14,33-34H,9-10,15H2,1-8H3/t27-,28+,29-,30-/m1/s1

InChI Key

AENKBRFCOPMCEQ-GOGZTAQTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus	NPAtlas	12817807
Aspergillus sp. CMB-MRF324		Not Available
Aspergillus terreus Fb000501	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Cyclohexenone
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Vinylogous ester
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Lactone
Ketone
Ether
Oxacycle
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	2.51	ALOGPS
logP	1.95	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.88	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	146.99 m³·mol⁻¹	ChemAxon
Polarizability	59.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017367

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8228994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10053434

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu T, Salim AA, Capon RJ: Millmerranones A-F: A Meroterpene Cyclic Carbonate and Related Metabolites from the Australian Fungus Aspergillus sp. CMB-MRF324. Org Lett. 2021 Nov 5;23(21):8424-8428. doi: 10.1021/acs.orglett.1c03150. Epub 2021 Oct 12. [PubMed:34636579 ]
DOI: 10.1021/acs.orglett.1c03150

Showing NP-Card for Terreulactone D (NP0004638)

MOL for NP0004638 (Terreulactone D)

3D MOL for NP0004638 (Terreulactone D)

3D SDF for NP0004638 (Terreulactone D)

3D-SDF for NP0004638 (Terreulactone D)

PDB for NP0004638 (Terreulactone D)

3D PDB for NP0004638 (Terreulactone D)

SMILES for NP0004638 (Terreulactone D)

INCHI for NP0004638 (Terreulactone D)

Structure for NP0004638 (Terreulactone D)

3D Structure for NP0004638 (Terreulactone D)