NP-MRD: Showing NP-Card for Gonytolide A (NP0010248)

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Record Information

Version

2.0

Created at

2021-01-05 19:50:00 UTC

Updated at

2021-07-15 17:05:34 UTC

NP-MRD ID

NP0010248

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gonytolide A

Provided By

NPAtlas

Description

Gonytolide A is found in Gonytrichum sp. Gonytolide A was first documented in 2011 (PMID: 21827134). Based on a literature review a small amount of articles have been published on Gonytolide A (PMID: 29658717) (PMID: 24953777) (PMID: 27082979).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121313D          

 76 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  2  0
 32 34  1  0
 34 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 31 42  1  0
 42 43  1  0
 43 44  2  0
 21 45  2  0
 45 46  1  0
 46  5  1  0
 11  6  1  0
 45 15  1  0
 29 22  1  0
 41 36  1  0
 43 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  6 50  1  1
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
 12 55  1  0
 12 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
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 24 62  1  0
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 24 64  1  0
 25 65  1  0
 27 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  6
 37 71  1  0
 37 72  1  0
 38 73  1  0
 38 74  1  0
 42 75  1  0
 42 76  1  0
M  END


  Mrv1652307012121313D          

 76 81  0  0  0  0            999 V2000
   -6.2206   -0.1399    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    0.5494    0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781    0.0138    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -1.0763    1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    0.7859    0.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7786    2.1599    0.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7554    3.0666    0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7736    4.2416    0.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1822    3.5594    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    4.1514    3.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    2.2290    1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    0.9021   -1.4160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4094   -0.4889   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862   -0.8035   -2.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -1.4676   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -2.6729   -2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -2.9475   -3.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -3.6135   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -3.3122   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -4.3257   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -2.1036   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -1.8550    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -2.1966    2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -2.8315    2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.9763    3.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -1.3956    3.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -1.1494    4.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0439    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -1.2747    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.9193   -0.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    0.0570   -0.8397 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2568    0.0390   -2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -0.7614   -3.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949    0.8634   -2.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    0.9075   -4.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    1.4252   -0.4333 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5709    2.4309   -0.7371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4749    3.4548    0.3829 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6973    2.7555    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    3.1721    2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    1.5637    0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -0.3489   -0.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7689   -0.4273    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    0.0317    2.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -1.1596   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    0.0747    0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3174    0.0527    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -1.2326    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    0.0184    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751    2.6179    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    3.3900   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    2.6154   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    4.7234    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    4.9410    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    1.5198   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    1.3095   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -3.8144   -3.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -4.5576   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -4.1062    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -5.3255   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -4.3990   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -3.1161    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -2.0624    3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -3.6925    3.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -2.2480    4.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -1.3812    5.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    0.4238   -4.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    0.4530   -4.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    1.9969   -4.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    1.6949   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204    3.0075   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    2.0625   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781    3.7662    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    4.3520    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081   -1.3913   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530    0.2383   -0.1870 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
  5  3  1  1  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 18  1  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
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 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
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 43 44  2  0  0  0  0
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 46  5  1  0  0  0  0
 11  6  1  0  0  0  0
 45 15  1  0  0  0  0
 29 22  1  0  0  0  0
 41 36  1  0  0  0  0
 43 28  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
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  6 50  1  1  0  0  0
  7 51  1  0  0  0  0
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 17 57  1  0  0  0  0
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 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 36 70  1  6  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010248

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C2=C1C(=O)C([H])([H])[C@](O2)(C(=O)OC([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])C1([H])[H])C1=C2O[C@](C(=O)OC([H])([H])[H])(C([H])([H])C(=O)C2=C(O[H])C([H])=C1C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-13-9-15(33)25-17(35)11-31(29(39)41-3,19-5-7-21(37)43-19)45-27(25)23(13)24-14(2)10-16(34)26-18(36)12-32(30(40)42-4,46-28(24)26)20-6-8-22(38)44-20/h9-10,19-20,33-34H,5-8,11-12H2,1-4H3/t19-,20-,31+,32+/m0/s1

> <INCHI_KEY>
JENKJIXLVFFCGZ-PYTHCZBLSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.578

> <EXACT_MASS>
638.163555646

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.28958084048374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-5-hydroxy-8-[(2R)-5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-2H-1-benzopyran-8-yl]-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-carboxylate

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
3.915989368666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.857065192361091

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.262910876486297

> <JCHEM_PKA_STRONGEST_BASIC>
-4.714172567710771

> <JCHEM_POLAR_SURFACE_AREA>
198.26

> <JCHEM_REFRACTIVITY>
152.397

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-5-hydroxy-8-[(2R)-5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3H-1-benzopyran-8-yl]-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3H-1-benzopyran-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
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   -5.1666    0.5494    0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781    0.0138    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -1.0763    1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    0.7859    0.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7786    2.1599    0.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7554    3.0666    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    4.2416    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822    3.5594    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    4.1514    3.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    2.2290    1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    0.9021   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -0.4889   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5903   -2.1036   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0706   -2.1966    2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -2.8315    2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.9763    3.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1053   -1.1494    4.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0439    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -1.2747    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.9193   -0.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    0.0570   -0.8397 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2568    0.0390   -2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -0.7614   -3.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5409    0.9075   -4.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    1.4252   -0.4333 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5709    2.4309   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    3.4548    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4886    3.1721    2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    1.5637    0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -0.3489   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689   -0.4273    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    0.0317    2.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -1.1596   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    0.0747    0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3174    0.0527    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -1.2326    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    0.0184    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751    2.6179    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    3.3900   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    2.6154   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    4.7234    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    4.9410    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    1.5198   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    1.3095   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -3.8144   -3.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -4.5576   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -4.1062    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -5.3255   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -4.3990   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -3.1161    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -2.0624    3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -3.6925    3.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -2.2480    4.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -1.3812    5.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    0.4238   -4.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    0.4530   -4.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    1.9969   -4.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    1.6949   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204    3.0075   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    2.0625   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781    3.7662    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    4.3520    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081   -1.3913   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530    0.2383   -0.1870 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
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  2  0
 32 34  1  0
 34 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 31 42  1  0
 42 43  1  0
 43 44  2  0
 21 45  2  0
 45 46  1  0
 46  5  1  0
 11  6  1  0
 45 15  1  0
 29 22  1  0
 41 36  1  0
 43 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  6 50  1  1
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
 12 55  1  0
 12 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 27 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  6
 37 71  1  0
 37 72  1  0
 38 73  1  0
 38 74  1  0
 42 75  1  0
 42 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      -6.221  -0.140   1.337  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.167   0.549   0.715  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.878   0.014   0.726  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.712  -1.076   1.300  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.802   0.786   0.051  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.779   2.160   0.618  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.755   3.067   0.014  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.774   4.242   0.994  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.182   3.559   2.251  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.214   4.151   3.377  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.506   2.229   1.985  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.222   0.902  -1.416  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.409  -0.489  -1.901  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.386  -0.804  -2.617  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.407  -1.468  -1.504  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.364  -2.673  -2.172  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.271  -2.947  -3.213  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.424  -3.614  -1.815  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.550  -3.312  -0.789  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.480  -4.326  -0.388  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.590  -2.104  -0.118  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.366  -1.855   0.955  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.071  -2.197   2.259  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.253  -2.832   2.571  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.958  -1.976   3.319  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.180  -1.396   3.063  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.105  -1.149   4.066  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.500  -1.044   1.764  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.601  -1.275   0.739  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.930  -0.919  -0.558  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.955   0.057  -0.840  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.257   0.039  -2.276  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.638  -0.761  -3.051  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.195   0.863  -2.830  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.541   0.908  -4.189  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.519   1.425  -0.433  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.571   2.431  -0.737  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.475   3.455   0.383  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.697   2.756   1.434  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.489   3.172   2.602  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.227   1.564   0.941  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.149  -0.349  -0.005  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.769  -0.427   1.419  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.535   0.032   2.289  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.530  -1.160  -0.473  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.604   0.075   0.181  0.00  0.00           O+0
HETATM   47  H   UNK     0      -6.317   0.053   2.412  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.010  -1.233   1.218  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.200   0.018   0.820  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.775   2.618   0.451  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.124   3.390  -0.992  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.756   2.615  -0.062  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.783   4.723   1.076  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.534   4.941   0.625  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.118   1.520  -1.495  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.347   1.310  -1.982  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.240  -3.814  -3.694  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.403  -4.558  -2.350  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.899  -4.106   0.606  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.001  -5.325  -0.359  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.285  -4.399  -1.172  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.759  -3.116   1.628  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.865  -2.062   3.082  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.131  -3.692   3.262  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.716  -2.248   4.336  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.936  -1.381   5.036  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.796   0.424  -4.844  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.529   0.453  -4.402  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.632   1.997  -4.457  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.593   1.695  -1.025  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.320   3.007  -1.676  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.586   2.063  -0.881  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.478   3.766   0.730  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.921   4.352   0.092  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.408  -1.391  -0.368  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.053   0.238  -0.187  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12   46                                             
CONECT    6    5    7   11   50                                             
CONECT    7    6    8   51   52                                             
CONECT    8    7    9   53   54                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    6                                                       
CONECT   12    5   13   55   56                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   45                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   57                                                       
CONECT   18   16   19   58                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   59   60   61                                             
CONECT   21   19   22   45                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   62   63   64                                             
CONECT   25   23   26   65                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   66                                                       
CONECT   28   26   29   43                                                  
CONECT   29   28   30   22                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36   42                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   67   68   69                                             
CONECT   36   31   37   41   70                                             
CONECT   37   36   38   71   72                                             
CONECT   38   37   39   73   74                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   36                                                       
CONECT   42   31   43   75   76                                             
CONECT   43   42   44   28                                                  
CONECT   44   43                                                            
CONECT   45   21   46   15                                                  
CONECT   46   45    5                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   42                                                            
CONECT   76   42                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
   -6.2206   -0.1399    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    0.5494    0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781    0.0138    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -1.0763    1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    0.7859    0.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7786    2.1599    0.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7554    3.0666    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    4.2416    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822    3.5594    2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    4.1514    3.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    2.2290    1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    0.9021   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -0.4889   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862   -0.8035   -2.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -1.4676   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -2.6729   -2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -2.9475   -3.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -3.6135   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -3.3122   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -4.3257   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -2.1036   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -1.8550    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -2.1966    2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -2.8315    2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.9763    3.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -1.3956    3.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -1.1494    4.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0439    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -1.2747    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.9193   -0.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    0.0570   -0.8397 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2568    0.0390   -2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -0.7614   -3.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949    0.8634   -2.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    0.9075   -4.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    1.4252   -0.4333 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5709    2.4309   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    3.4548    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    2.7555    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    3.1721    2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    1.5637    0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -0.3489   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689   -0.4273    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    0.0317    2.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -1.1596   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    0.0747    0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3174    0.0527    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -1.2326    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    0.0184    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751    2.6179    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    3.3900   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    2.6154   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    4.7234    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    4.9410    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    1.5198   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    1.3095   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -3.8144   -3.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -4.5576   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -4.1062    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -5.3255   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -4.3990   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -3.1161    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -2.0624    3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -3.6925    3.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -2.2480    4.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -1.3812    5.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    0.4238   -4.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    0.4530   -4.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    1.9969   -4.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    1.6949   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204    3.0075   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    2.0625   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781    3.7662    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    4.3520    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081   -1.3913   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530    0.2383   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  5  3  1  1
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  1 48  1  0
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 42 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₃₀O₁₄

Average Mass

638.5780 Da

Monoisotopic Mass

638.16356 Da

IUPAC Name

methyl (2R)-5-hydroxy-8-[(2R)-5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-2H-1-benzopyran-8-yl]-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-carboxylate

Traditional Name

methyl (2R)-5-hydroxy-8-[(2R)-5-hydroxy-2-(methoxycarbonyl)-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3H-1-benzopyran-8-yl]-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3H-1-benzopyran-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]1(CC(=O)C2=C(O)C=C(C)C(=C2O1)C1=C2O[C@](CC(=O)C2=C(O)C=C1C)([C@@H]1CCC(=O)O1)C(=O)OC)[C@@H]1CCC(=O)O1

InChI Identifier

InChI=1S/C32H30O14/c1-13-9-15(33)25-17(35)11-31(29(39)41-3,19-5-7-21(37)43-19)45-27(25)23(13)24-14(2)10-16(34)26-18(36)12-32(30(40)42-4,46-28(24)26)20-6-8-22(38)44-20/h9-10,19-20,33-34H,5-8,11-12H2,1-4H3/t19-,20-,31+,32+/m0/s1

InChI Key

JENKJIXLVFFCGZ-PYTHCZBLSA-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gonytrichum sp.	NPAtlas	21827134

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	1.92	ALOGPS
logP	3.92	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	198.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.4 m³·mol⁻¹	ChemAxon
Polarizability	61.29 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002734

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34443111

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54590710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kikuchi H, Isobe M, Sekiya M, Abe Y, Hoshikawa T, Ueda K, Kurata S, Katou Y, Oshima Y: Structures of the dimeric and monomeric chromanones, gonytolides A-C, isolated from the fungus Gonytrichum sp. and their promoting activities of innate immune responses. Org Lett. 2011 Sep 2;13(17):4624-7. doi: 10.1021/ol2018449. Epub 2011 Aug 9. [PubMed:21827134 ]
Wu X, Iwata T, Scharf A, Qin T, Reichl KD, Porco JA Jr: Asymmetric Synthesis of Gonytolide A: Strategic Use of an Aryl Halide Blocking Group for Oxidative Coupling. J Am Chem Soc. 2018 May 9;140(18):5969-5975. doi: 10.1021/jacs.8b02535. Epub 2018 Apr 25. [PubMed:29658717 ]
Sudhakar G, Bayya S, Kadam VD, Nanubolu JB: Total synthesis of gonytolides C and G, lachnone C, and formal synthesis of blennolide C and diversonol. Org Biomol Chem. 2014 Aug 14;12(30):5601-10. doi: 10.1039/c4ob00950a. Epub 2014 Jun 23. [PubMed:24953777 ]
Kikuchi H, Hoshikawa T, Kurata S, Katou Y, Oshima Y: Design and Synthesis of Structure-Simplified Derivatives of Gonytolide for the Promotion of Innate Immune Responses. J Nat Prod. 2016 May 27;79(5):1259-66. doi: 10.1021/acs.jnatprod.5b00829. Epub 2016 Apr 15. [PubMed:27082979 ]

Showing NP-Card for Gonytolide A (NP0010248)

MOL for NP0010248 (Gonytolide A)

3D MOL for NP0010248 (Gonytolide A)

3D SDF for NP0010248 (Gonytolide A)

3D-SDF for NP0010248 (Gonytolide A)

PDB for NP0010248 (Gonytolide A)

3D PDB for NP0010248 (Gonytolide A)

SMILES for NP0010248 (Gonytolide A)

INCHI for NP0010248 (Gonytolide A)

Structure for NP0010248 (Gonytolide A)

3D Structure for NP0010248 (Gonytolide A)