NP-MRD: Showing NP-Card for Dactylolactone D (NP0026339)

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Record Information

Version

2.0

Created at

2021-06-19 18:14:23 UTC

Updated at

2021-06-29 23:51:49 UTC

NP-MRD ID

NP0026339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dactylolactone D

Provided By

JEOL Database JEOL Logo

Description

Dactylolactone D is found in Dactylospongia elegans. Dactylolactone D was first documented in 2003 (Mitome, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120143D          

 61 64  0  0  0  0            999 V2000
    4.8531   -0.9099    3.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.7899    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082   -2.7202    1.9486 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5239   -2.6220    0.4298 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0335   -1.9530    1.9951 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192120143D          

 61 64  0  0  0  0            999 V2000
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    3.2354    3.0091   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    2.4015   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5139   -2.4963    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   -3.3821    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299   -1.6470    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -3.8276   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -2.6527   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -0.8069    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -3.4684    3.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -4.1725    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -3.4854    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.1160    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078   -1.0375    3.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -1.8118    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -0.0807    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119    0.2415    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.3883   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -1.5090   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   -1.7886   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -1.4478   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -3.8430   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -3.4488    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -3.0543   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    3.6642   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    4.3748   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    2.3049   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    3.4822   -3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    3.9950   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046    2.4883   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347    2.9325    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623    1.3548   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 17 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2  7  1  0  0  0  0
 14 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 15  1  0  0  0  0
  2  1  2  3  0  0  0
 19 20  2  0  0  0  0
  6  5  1  0  0  0  0
 22 28  1  1  0  0  0
  7  8  1  6  0  0  0
 17 18  1  6  0  0  0
  6  7  1  0  0  0  0
 22 23  1  0  0  0  0
 11 12  1  6  0  0  0
 23 24  1  0  0  0  0
 17 11  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4  3  1  0  0  0  0
 24 25  2  0  0  0  0
  4  5  1  0  0  0  0
 28 29  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  1  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
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 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 18 51  1  0  0  0  0
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 18 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])C([H])([H])C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(OC3=C(C(=O)O[C@@]3(OC([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O6/c1-14-8-7-9-16-20(14,2)10-11-22(4)21(16,3)12-15-18(28-22)23(27-6,29-19(15)25)13-17(24)26-5/h16H,1,7-13H2,2-6H3/t16-,20-,21+,22-,23+/m1/s1

> <INCHI_KEY>
YMROJCIRMXQLHK-XZCYHHARSA-N

> <FORMULA>
C23H32O6

> <MOLECULAR_WEIGHT>
404.503

> <EXACT_MASS>
404.21988875

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.928952656060375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1S,2R,7S,10R,13S)-13-methoxy-1,7,10-trimethyl-6-methylidene-15-oxo-11,14-dioxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12(16)-en-13-yl]acetate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.9016425349999992

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.25825515116462

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
107.10689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,2R,7S,10R,13S)-13-methoxy-1,7,10-trimethyl-6-methylidene-15-oxo-11,14-dioxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12(16)-en-13-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
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    1.1185    3.4354   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    2.9509   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2354    3.0091   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7997   -3.8276   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1509   -1.8118    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -0.0807    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119    0.2415    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.3883   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -1.5090   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   -1.7886   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -1.4478   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -3.8430   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -3.4488    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -3.0543   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    3.6642   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    4.3748   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2979    3.4822   -3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0046    2.4883   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347    2.9325    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623    1.3548   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 17 16  1  0
 11 13  1  0
 13 14  1  0
 15 16  1  0
 15 14  2  0
  6 17  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  2  7  1  0
 14 22  1  0
 22 21  1  0
 21 19  1  0
 19 15  1  0
  2  1  2  3
 19 20  2  0
  6  5  1  0
 22 28  1  1
  7  8  1  6
 17 18  1  6
  6  7  1  0
 22 23  1  0
 11 12  1  6
 23 24  1  0
 17 11  1  0
 24 26  1  0
 26 27  1  0
  4  3  1  0
 24 25  2  0
  4  5  1  0
 28 29  1  0
  4 34  1  0
  4 35  1  0
  3 32  1  0
  3 33  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  1
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
  1 30  1  0
  1 31  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 23 54  1  0
 23 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.853  -0.910   3.494  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.474  -1.790   2.550  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.508  -2.720   1.949  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.524  -2.622   0.430  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.132  -2.795  -0.181  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.117  -1.790   0.426  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.034  -1.953   1.995  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.550  -3.342   2.485  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.059  -0.886   2.555  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.690  -0.882   1.874  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.792  -0.623   0.358  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.646  -0.580  -0.202  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.314   0.738   0.262  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.914   1.059  -0.921  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.205   0.208  -1.893  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.957  -1.240  -1.839  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.726  -1.703  -0.352  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.041  -3.086  -0.449  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.805   0.993  -2.964  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.239   0.536  -4.006  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.842   2.311  -2.603  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.287   2.449  -1.289  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.119   3.435  -1.310  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.098   2.951  -2.050  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.131   2.047  -2.872  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.178   3.704  -1.687  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.392   3.340  -2.346  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.235   3.009  -0.363  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.519   2.401  -0.350  0.00  0.00           C+0
HETATM   30  H   UNK     0       4.166  -0.221   3.973  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.884  -0.855   3.833  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.295  -3.751   2.253  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.514  -2.496   2.325  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.199  -3.382   0.020  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.930  -1.647   0.130  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.800  -3.828  -0.039  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.240  -2.653  -1.258  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.586  -0.807   0.276  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.760  -3.468   3.555  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.035  -4.173   1.966  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.474  -3.485   2.382  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.495   0.116   2.445  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.908  -1.038   3.632  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.151  -1.812   2.078  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.101  -0.081   2.341  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.212   0.242   0.256  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.662  -0.388  -1.279  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.191  -1.509  -0.010  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.769  -1.789  -2.319  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.066  -1.448  -2.446  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.714  -3.843  -0.864  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.672  -3.449   0.508  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.172  -3.054  -1.117  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.822   3.664  -0.278  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.435   4.375  -1.780  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.659   2.305  -2.112  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.298   3.482  -3.427  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.186   3.995  -1.978  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.005   2.488  -1.326  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.135   2.933   0.381  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.462   1.355  -0.043  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2    3    7    1                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5   34   35                                             
CONECT    5    6    4   36   37                                             
CONECT    6   17    5    7   38                                             
CONECT    7    9    2    8    6                                             
CONECT    8    7   39   40   41                                             
CONECT    9    7   10   42   43                                             
CONECT   10    9   11   44   45                                             
CONECT   11   13   10   12   17                                             
CONECT   12   11   46   47   48                                             
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   16   14   19                                                  
CONECT   16   17   15   49   50                                             
CONECT   17   16    6   18   11                                             
CONECT   18   17   51   52   53                                             
CONECT   19   21   15   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19                                                       
CONECT   22   14   21   28   23                                             
CONECT   23   22   24   54   55                                             
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   56   57   58                                             
CONECT   28   22   29                                                       
CONECT   29   28   59   60   61                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

RDKit          3D

61 64  0  0  0  0  0  0  0  0999 V2000
    4.8531   -0.9099    3.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.7899    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082   -2.7202    1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239   -2.6220    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321   -2.7947   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -1.7901    0.4262 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0335   -1.9530    1.9951 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5497   -3.3417    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591   -0.8858    2.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -0.8816    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -0.6226    0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6463   -0.5795   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    0.7384    0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    1.0594   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.2075   -1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -1.2399   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -1.7031   -0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0414   -3.0860   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    0.9925   -2.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.5359   -4.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    2.3110   -2.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    2.4486   -1.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1185    3.4354   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    2.9509   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311    2.0470   -2.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    3.7039   -1.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    3.3401   -2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    3.0091   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    2.4015   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -0.2209    3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -0.8546    3.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -3.7514    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -2.4963    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   -3.3821    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299   -1.6470    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -3.8276   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -2.6527   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -0.8069    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -3.4684    3.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -4.1725    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -3.4854    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.1160    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078   -1.0375    3.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -1.8118    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -0.0807    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119    0.2415    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.3883   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -1.5090   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   -1.7886   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -1.4478   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -3.8430   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -3.4488    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -3.0543   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    3.6642   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    4.3748   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    2.3049   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    3.4822   -3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    3.9950   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046    2.4883   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347    2.9325    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623    1.3548   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 17 16  1  0
 11 13  1  0
 13 14  1  0
 15 16  1  0
 15 14  2  0
  6 17  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  2  7  1  0
 14 22  1  0
 22 21  1  0
 21 19  1  0
 19 15  1  0
  2  1  2  3
 19 20  2  0
  6  5  1  0
 22 28  1  1
  7  8  1  6
 17 18  1  6
  6  7  1  0
 22 23  1  0
 11 12  1  6
 23 24  1  0
 17 11  1  0
 24 26  1  0
 26 27  1  0
  4  3  1  0
 24 25  2  0
  4  5  1  0
 28 29  1  0
  4 34  1  0
  4 35  1  0
  3 32  1  0
  3 33  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  1
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
  1 30  1  0
  1 31  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 23 54  1  0
 23 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₆

Average Mass

404.5030 Da

Monoisotopic Mass

404.21989 Da

IUPAC Name

methyl 2-[(1S,2R,7S,10R,13S)-13-methoxy-1,7,10-trimethyl-6-methylidene-15-oxo-11,14-dioxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12(16)-en-13-yl]acetate

Traditional Name

methyl [(1S,2R,7S,10R,13S)-13-methoxy-1,7,10-trimethyl-6-methylidene-15-oxo-11,14-dioxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12(16)-en-13-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1C([H])([H])C([H])([H])C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(OC3=C(C(=O)O[C@@]3(OC([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@@]21C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H32O6/c1-14-8-7-9-16-20(14,2)10-11-22(4)21(16,3)12-15-18(28-22)23(27-6,29-19(15)25)13-17(24)26-5/h16H,1,7-13H2,2-6H3/t16-,20-,21+,22-,23+/m1/s1

InChI Key

YMROJCIRMXQLHK-XZCYHHARSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dactylospongia elegans	JEOL database	Mitome, H., et al, J. Nat. Prod. 66, 46 (2003)

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
Ketal
2-furanone
Dicarboxylic acid or derivatives
Pyran
Dihydrofuran
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.79	ALOGPS
logP	3.9	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.11 m³·mol⁻¹	ChemAxon
Polarizability	42.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9986218

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11811553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mitome, H., et al. (2003). Mitome, H., et al, J. Nat. Prod. 66, 46 (2003). J. Nat. Prod..

Showing NP-Card for Dactylolactone D (NP0026339)

MOL for NP0026339 (Dactylolactone D)

3D MOL for NP0026339 (Dactylolactone D)

3D SDF for NP0026339 (Dactylolactone D)

3D-SDF for NP0026339 (Dactylolactone D)

PDB for NP0026339 (Dactylolactone D)

3D PDB for NP0026339 (Dactylolactone D)

SMILES for NP0026339 (Dactylolactone D)

INCHI for NP0026339 (Dactylolactone D)

Structure for NP0026339 (Dactylolactone D)

3D Structure for NP0026339 (Dactylolactone D)