NP-MRD: Showing NP-Card for (2e,4z,6e)-7-[(6s)-12-hydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid (NP0270004)

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Record Information

Version

2.0

Created at

2022-09-08 15:39:45 UTC

Updated at

2022-09-08 15:39:45 UTC

NP-MRD ID

NP0270004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4z,6e)-7-[(6s)-12-hydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid

Description

(2E,4Z,6E)-7-[(S)-1,2,3,4-Tetrahydro-8-hydroxydibenzofuran-4-yl]-4-methoxy-6-methyl-2,4,6-heptatrienoic acid belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on (2E,4Z,6E)-7-[(S)-1,2,3,4-Tetrahydro-8-hydroxydibenzofuran-4-yl]-4-methoxy-6-methyl-2,4,6-heptatrienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217392D          

 26 28  0  0  1  0            999 V2000
    6.8912   -1.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842   -1.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351   -3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -4.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   -4.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -5.0799    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 15 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    4.6551    0.6424   -2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -0.4041   -1.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -0.3365   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.3363    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -0.4056   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -0.5328   -2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -0.3829   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -0.4506   -1.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1264    0.7012   -2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    1.6375   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    1.7903   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    0.4433    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -0.6241   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -1.6914    0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -1.3768    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409   -2.1101    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166   -1.5052    2.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771   -0.1375    2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2603    0.4612    2.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275    0.6013    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -0.0058    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -0.2657    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769   -0.2780    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0562   -0.2029    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768   -0.2189    1.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -0.1175    3.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    0.2223   -3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    1.4676   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    1.0814   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -0.2761    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -0.9826   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -1.3043   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    0.3994   -2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.3096    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -1.3911   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    0.4115   -3.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    1.3272   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    1.2789   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    2.6542   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    2.5623   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471    2.0449    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -3.1750    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7726   -2.0887    2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1337    0.6218    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188    1.6553    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677   -0.2004    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -0.3586   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768   -0.5353    3.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 22  1  0
 22 23  2  0
 23 24  1  0
 24 26  1  0
 24 25  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 13  8  1  0
 21 15  1  0
 21 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
M  END


  Mrv1652309082217392D          

 26 28  0  0  1  0            999 V2000
    6.8912   -1.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842   -1.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351   -3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -4.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   -4.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -5.0799    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 15 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\C(\C=C\C(O)=O)=C/C(/C)=C/[C@@H]1CCCC2=C1OC1=CC=C(O)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-13(11-16(25-2)7-9-20(23)24)10-14-4-3-5-17-18-12-15(22)6-8-19(18)26-21(14)17/h6-12,14,22H,3-5H2,1-2H3,(H,23,24)/b9-7+,13-10+,16-11-/t14-/m0/s1

> <INCHI_KEY>
WIGMDADUQLISQR-PRQPMXPASA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.402

> <EXACT_MASS>
354.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.54709637691872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4Z,6E)-7-[(6S)-12-hydroxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid

> <JCHEM_LOGP>
3.716616754333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.445223464265382

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1938352025210195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8428351255625883

> <JCHEM_POLAR_SURFACE_AREA>
79.9

> <JCHEM_REFRACTIVITY>
102.38869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,6E)-7-[(6S)-12-hydroxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      12.864  -3.440   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.357  -3.120   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.327  -4.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.820  -3.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.344  -2.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.375  -1.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.838  -2.159   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.610  -1.280   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.727   3.059   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.803  -5.729   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.772  -6.873   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.248  -8.338   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.754  -8.658   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.218  -9.482   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   12   15                                                  
CONECT   22    3   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
(2E,4Z,6E)-7-[(S)-1,2,3,4-Tetrahydro-8-hydroxydibenzofuran-4-yl]-4-methoxy-6-methyl-2,4,6-heptatrienoate	Generator

Chemical Formula

C₂₁H₂₂O₅

Average Mass

354.4020 Da

Monoisotopic Mass

354.14672 Da

IUPAC Name

(2E,4Z,6E)-7-[(6S)-12-hydroxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid

Traditional Name

(2E,4Z,6E)-7-[(6S)-12-hydroxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid

CAS Registry Number

Not Available

SMILES

CO\C(\C=C\C(O)=O)=C/C(/C)=C/[C@@H]1CCCC2=C1OC1=CC=C(O)C=C21

InChI Identifier

InChI=1S/C21H22O5/c1-13(11-16(25-2)7-9-20(23)24)10-14-4-3-5-17-18-12-15(22)6-8-19(18)26-21(14)17/h6-12,14,22H,3-5H2,1-2H3,(H,23,24)/b9-7+,13-10+,16-11-/t14-/m0/s1

InChI Key

WIGMDADUQLISQR-PRQPMXPASA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Medium-chain fatty acid
1-hydroxy-2-unsubstituted benzenoid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Phenol
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Furan
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.72	ChemAxon
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.39 m³·mol⁻¹	ChemAxon
Polarizability	38.55 Å³	ChemAxon
Number of Rings	3	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004957

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4z,6e)-7-[(6s)-12-hydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid (NP0270004)

MOL for NP0270004 ((2e,4z,6e)-7-[(6s)-12-hydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

3D MOL for NP0270004 ((2e,4z,6e)-7-[(6s)-12-hydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

3D SDF for NP0270004 ((2e,4z,6e)-7-[(6s)-12-hydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

3D-SDF for NP0270004 ((2e,4z,6e)-7-[(6s)-12-hydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

PDB for NP0270004 ((2e,4z,6e)-7-[(6s)-12-hydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

3D PDB for NP0270004 ((2e,4z,6e)-7-[(6s)-12-hydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

SMILES for NP0270004 ((2e,4z,6e)-7-[(6s)-12-hydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

INCHI for NP0270004 ((2e,4z,6e)-7-[(6s)-12-hydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

Structure for NP0270004 ((2e,4z,6e)-7-[(6s)-12-hydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

3D Structure for NP0270004 ((2e,4z,6e)-7-[(6s)-12-hydroxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-6-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)