NP-MRD: Showing NP-Card for isofurospongin-4 (NP0160439)

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Record Information

Version

2.0

Created at

2022-09-02 18:23:38 UTC

Updated at

2022-09-02 18:23:38 UTC

NP-MRD ID

NP0160439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isofurospongin-4

Description

Isofurospongin-4 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. isofurospongin-4 is found in Spongia officinalis. Based on a literature review very few articles have been published on Isofurospongin-4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220232D          

 31 31  0  0  0  0            999 V2000
    6.9980    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    8.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    7.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   11.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   11.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   12.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   12.2518    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  2  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
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 67 67  0  0  0  0  0  0  0  0999 V2000
    2.0574    2.7449   -2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    1.9675   -1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    0.8956   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    0.6624   -2.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    0.0740    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    0.2147    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.2532    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    0.6233    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    1.7751    2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    2.6921    3.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    1.9952    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    3.1194    1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020    2.6216    1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605    1.8276    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    2.4707   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411    0.5611    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -0.2236   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997   -1.4014   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347   -2.1936   -1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -3.2280   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3190   -3.6403   -2.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5634   -2.8811   -3.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -2.0006   -2.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -1.1021   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -0.5469   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756   -1.4077   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -2.6822   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -3.5629   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0831   -3.3172   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932   -2.6033   -0.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1156   -4.6844   -1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    3.0867   -2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    3.6030   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    2.1166   -3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -0.5008    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    1.7065    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    2.0689    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.0470    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    0.1299    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    2.2468    3.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    2.8053    3.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    3.6638    2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    1.3031    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    3.7055    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    3.7749    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    2.1198    2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400    3.5428    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797    1.8913   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    3.4785   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881    2.5518   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244    0.1190    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043    0.4390   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081   -0.6275   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597   -2.0350    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -1.0834   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -3.6439   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9419   -4.4226   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -1.2422   -3.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -1.6261    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -1.7911   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    0.1725   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    0.1907    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6941   -0.8997   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822   -4.6277   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -3.5292    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -3.5132   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994   -5.1500   -1.1047 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
  3  5  1  0
  5 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 31  1  0
 29 30  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 23  2  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 31 67  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 23 58  1  0
 21 57  1  0
 20 56  1  0
M  END


  Mrv1652309022220232D          

 31 31  0  0  0  0            999 V2000
    6.9980    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    8.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    7.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   11.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   11.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   12.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   12.2518    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  2  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
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(\CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CC\C(C)=C\CCC1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O5/c1-20(11-6-14-23-17-18-31-19-23)9-5-10-21(2)12-7-15-24(26(29)30-4)16-8-13-22(3)25(27)28/h10-11,13,15,17-19H,5-9,12,14,16H2,1-4H3,(H,27,28)/b20-11+,21-10+,22-13+,24-15-

> <INCHI_KEY>
OAOUOCLVLBNQNV-STZPRAENSA-N

> <FORMULA>
C26H36O5

> <MOLECULAR_WEIGHT>
428.569

> <EXACT_MASS>
428.256274259

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.825254241247706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6Z,10E,14E)-17-(furan-3-yl)-2,10,14-trimethyl-6-(methyl carboxy)heptadeca-2,6,10,14-tetraenoic acid

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
7.028382413

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.611299071063812

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7865987390005484

> <JCHEM_POLAR_SURFACE_AREA>
76.74000000000001

> <JCHEM_REFRACTIVITY>
127.0265

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6Z,10E,14E)-17-(furan-3-yl)-2,10,14-trimethyl-6-(methyl carboxy)heptadeca-2,6,10,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      13.063  15.170   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.729  15.940   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.396  15.170   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.396  13.630   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.062  15.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.728  15.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.728  13.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.395  12.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.395  11.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.728  10.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.061  10.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.061   9.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.727   8.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.061   5.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.062  17.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.396  18.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.396  19.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.729  20.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.063  19.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.729  22.100   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.396  22.870   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.063  22.870   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
CONECT   24    5   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₅

Average Mass

428.5690 Da

Monoisotopic Mass

428.25627 Da

IUPAC Name

(2E,6Z,10E,14E)-17-(furan-3-yl)-2,10,14-trimethyl-6-(methyl carboxy)heptadeca-2,6,10,14-tetraenoic acid

Traditional Name

(2E,6Z,10E,14E)-17-(furan-3-yl)-2,10,14-trimethyl-6-(methyl carboxy)heptadeca-2,6,10,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(\CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CC\C(C)=C\CCC1=COC=C1

InChI Identifier

InChI=1S/C26H36O5/c1-20(11-6-14-23-17-18-31-19-23)9-5-10-21(2)12-7-15-24(26(29)30-4)16-8-13-22(3)25(27)28/h10-11,13,15,17-19H,5-9,12,14,16H2,1-4H3,(H,27,28)/b20-11+,21-10+,22-13+,24-15-

InChI Key

OAOUOCLVLBNQNV-STZPRAENSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Spongia officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Furan
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diterpenoid (CHEBI:67722 )

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	6.59	ALOGPS
logP	7.03	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.74 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	127.03 m³·mol⁻¹	ChemAxon
Polarizability	50.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

26631755

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53355899

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for isofurospongin-4 (NP0160439)

MOL for NP0160439 (isofurospongin-4)

3D MOL for NP0160439 (isofurospongin-4)

3D SDF for NP0160439 (isofurospongin-4)

3D-SDF for NP0160439 (isofurospongin-4)

PDB for NP0160439 (isofurospongin-4)

3D PDB for NP0160439 (isofurospongin-4)

SMILES for NP0160439 (isofurospongin-4)

INCHI for NP0160439 (isofurospongin-4)

Structure for NP0160439 (isofurospongin-4)

3D Structure for NP0160439 (isofurospongin-4)