NP-MRD: Showing NP-Card for Udalactarane A (NP0010927)

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Record Information

Version

2.0

Created at

2021-01-05 20:43:23 UTC

Updated at

2021-07-15 17:07:28 UTC

NP-MRD ID

NP0010927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Udalactarane A

Provided By

NPAtlas

Description

Udalactarane A is found in Phlebia uda and Mycoacia uda. Udalactarane A was first documented in 2012 (PMID: 22746380). Based on a literature review very few articles have been published on Udalactarane A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107423D          

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M  END

     RDKit          3D

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   -2.7214   -1.9201    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -2.2498    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.5069    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524   -1.3101    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -0.3424    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8936   -0.2572   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    1.4802    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4620    1.0155   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    2.6924    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    2.7229    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    1.7314    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    1.8359   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215    0.1515   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    0.7585   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.4757    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -0.3272    1.9398 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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 21  1  6  0  0  0
 24 25  1  0  0  0  0
 24  8  1  0  0  0  0
 24 12  1  0  0  0  0
 25 12  1  0  0  0  0
 20 14  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  1  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  8 39  1  6  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  1  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 22 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010927

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C1=C2C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]23C(=O)O[C@]([H])(OC([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]12C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-5-13(2)6-7-24-18-21-12-20(21,17(23)25-18)9-14-8-19(3,4)10-15(14)16(21)11-22/h11,13-14,18H,5-10,12H2,1-4H3/t13-,14-,18-,20+,21+/m0/s1

> <INCHI_KEY>
CERWTWXWRVGAAK-WSGFHQMUSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.694066713420774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,7S,9S,12S)-5,5-dimethyl-12-{[(3S)-3-methylpentyl]oxy}-10-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{3,7}]tridec-2-ene-2-carbaldehyde

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.8558370683333334

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.271252077300956

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
94.89769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7S,9S,12S)-5,5-dimethyl-12-{[(3S)-3-methylpentyl]oxy}-10-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{3,7}]tridec-2-ene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    6.6789    1.7026   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561    1.2122   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -0.2511    0.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9763   -1.0584   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -0.7550    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -0.6168   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -1.1242    0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -1.0590   -0.6332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2414   -2.3886   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -2.6554    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -3.7458    1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -1.4446    0.9516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4772   -1.5330    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.2277    0.8831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6734   -0.4255    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    0.8435    0.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4528    0.7393   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499    2.0679    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140    0.8398   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    0.3204   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    0.2228   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    0.7685   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.2861   -2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -0.3926    0.0472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3550   -0.2492    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330    1.3273   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    1.2382    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996    2.7893   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    1.3955   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    1.7259    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447   -0.3056    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -0.6458   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0754   -1.0155   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -2.1184   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -0.1253    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -1.8140    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    0.4047   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -1.2746   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.6218   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -1.9201    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -2.2498    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.5069    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524   -1.3101    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -0.3424    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8936   -0.2572   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    1.4802    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4620    1.0155   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    2.6924    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    2.7229    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    1.7314    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    1.8359   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215    0.1515   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    0.7585   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.4757    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -0.3272    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12 10  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 24 21  1  6
 24 25  1  0
 24  8  1  0
 24 12  1  0
 25 12  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  1
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  6
 13 40  1  0
 13 41  1  0
 14 42  1  1
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.679   1.703  -0.288  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.256   1.212  -0.003  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.375  -0.251   0.342  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.976  -1.058  -0.780  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.038  -0.755   0.771  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.972  -0.617  -0.296  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.800  -1.124   0.250  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.723  -1.059  -0.633  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.241  -2.389  -0.737  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.312  -2.655   0.504  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.254  -3.746   1.142  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.983  -1.445   0.952  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.477  -1.533   1.046  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.164  -0.228   0.883  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.673  -0.426   0.803  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.044   0.844   0.020  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.453   0.739  -0.519  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.850   2.068   0.869  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.014   0.840  -1.075  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.801   0.320  -0.452  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.509   0.223  -0.798  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.178   0.769  -2.110  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.048   1.286  -2.851  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.469  -0.393   0.047  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.355  -0.249   1.490  0.00  0.00           C+0
HETATM   26  H   UNK     0       6.933   1.327  -1.295  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.314   1.238   0.494  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.700   2.789  -0.188  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.607   1.395  -0.889  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.861   1.726   0.902  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.045  -0.306   1.234  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.647  -0.646  -1.746  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.075  -1.016  -0.682  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.635  -2.118  -0.632  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.702  -0.125   1.627  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.069  -1.814   1.091  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.843   0.405  -0.654  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.303  -1.275  -1.152  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.986  -0.622  -1.598  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.721  -1.920   2.075  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.875  -2.250   0.331  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.959   0.507   1.706  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.952  -1.310   0.228  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.159  -0.342   1.795  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.894  -0.257  -0.347  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.071   1.480   0.014  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.462   1.016  -1.601  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.020   2.692   0.481  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.747   2.723   0.875  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.582   1.731   1.895  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.890   1.836  -1.545  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.422   0.152  -1.874  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.163   0.759  -2.520  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.961   0.476   2.029  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.679  -0.327   1.940  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   29   30                                             
CONECT    3    2    4    5   31                                             
CONECT    4    3   32   33   34                                             
CONECT    5    3    6   35   36                                             
CONECT    6    5    7   37   38                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   24   39                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   24   25                                             
CONECT   13   12   14   40   41                                             
CONECT   14   13   15   20   42                                             
CONECT   15   14   16   43   44                                             
CONECT   16   15   17   18   19                                             
CONECT   17   16   45   46   47                                             
CONECT   18   16   48   49   50                                             
CONECT   19   16   20   51   52                                             
CONECT   20   19   21   14                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23   53                                                  
CONECT   23   22                                                            
CONECT   24   21   25    8   12                                             
CONECT   25   24   12   54   55                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    8                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   22                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

RDKit          3D

55 58  0  0  0  0  0  0  0  0999 V2000
    6.6789    1.7026   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561    1.2122   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -0.2511    0.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9763   -1.0584   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -0.7550    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -0.6168   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -1.1242    0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -1.0590   -0.6332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2414   -2.3886   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -2.6554    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -3.7458    1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -1.4446    0.9516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4772   -1.5330    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.2277    0.8831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6734   -0.4255    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    0.8435    0.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4528    0.7393   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499    2.0679    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140    0.8398   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    0.3204   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    0.2228   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    0.7685   -2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.2861   -2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -0.3926    0.0472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3550   -0.2492    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330    1.3273   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    1.2382    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996    2.7893   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    1.3955   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    1.7259    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447   -0.3056    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -0.6458   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0754   -1.0155   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -2.1184   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -0.1253    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -1.8140    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    0.4047   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -1.2746   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.6218   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -1.9201    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -2.2498    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.5069    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524   -1.3101    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -0.3424    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8936   -0.2572   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    1.4802    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4620    1.0155   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    2.6924    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    2.7229    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    1.7314    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    1.8359   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215    0.1515   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    0.7585   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.4757    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -0.3272    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12 10  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 24 21  1  6
 24 25  1  0
 24  8  1  0
 24 12  1  0
 25 12  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  1
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  6
 13 40  1  0
 13 41  1  0
 14 42  1  1
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₄

Average Mass

346.4670 Da

Monoisotopic Mass

346.21441 Da

IUPAC Name

(1S,7S,9S,12S)-5,5-dimethyl-12-{[(3S)-3-methylpentyl]oxy}-10-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{3,7}]tridec-2-ene-2-carbaldehyde

Traditional Name

(1S,7S,9S,12S)-5,5-dimethyl-12-{[(3S)-3-methylpentyl]oxy}-10-oxo-11-oxatetracyclo[7.3.1.0^{1,9}.0^{3,7}]tridec-2-ene-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

CCC(C)CCO[C@H]1OC(=O)[C@@]23C[C@@]12C(C=O)=C1CC(C)(C)C[C@H]1C3

InChI Identifier

InChI=1S/C21H30O4/c1-5-13(2)6-7-24-18-21-12-20(21,17(23)25-18)9-14-8-19(3,4)10-15(14)16(21)11-22/h11,13-14,18H,5-10,12H2,1-4H3/t13?,14-,18-,20+,21+/m0/s1

InChI Key

CERWTWXWRVGAAK-WSGFHQMUSA-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
Phlebia uda	NPAtlas	22746380
Sarcodontia uda	LOTUS Database	35616633

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	4.05	ALOGPS
logP	3.86	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.9 m³·mol⁻¹	ChemAxon
Polarizability	39.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017266

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32679286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60201877

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Schuffler A, Wollinsky B, Anke T, Liermann JC, Opatz T: Isolactarane and sterpurane sesquiterpenoids from the basidiomycete Phlebia uda. J Nat Prod. 2012 Jul 27;75(7):1405-8. doi: 10.1021/np3000552. Epub 2012 Jun 29. [PubMed:22746380 ]

Showing NP-Card for Udalactarane A (NP0010927)

MOL for NP0010927 (Udalactarane A)

3D MOL for NP0010927 (Udalactarane A)

3D SDF for NP0010927 (Udalactarane A)

3D-SDF for NP0010927 (Udalactarane A)

PDB for NP0010927 (Udalactarane A)

3D PDB for NP0010927 (Udalactarane A)

SMILES for NP0010927 (Udalactarane A)

INCHI for NP0010927 (Udalactarane A)

Structure for NP0010927 (Udalactarane A)

3D Structure for NP0010927 (Udalactarane A)