NP-MRD: Showing NP-Card for (3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid (NP0308792)

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Record Information

Version

2.0

Created at

2022-09-11 02:51:01 UTC

Updated at

2022-09-11 02:51:01 UTC

NP-MRD ID

NP0308792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid

Description

Polyalthidin belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. (3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid was first documented in 1996 (PMID: 8904840). Based on a literature review very few articles have been published on Polyalthidin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112204512D          

 27 28  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -5.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -5.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -6.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310   -6.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -7.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 12 27  1  0  0  0  0
  7 27  1  0  0  0  0
M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
   -5.8644    3.8802    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9897    2.5655    1.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462    1.6194    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073    0.3136    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -0.5975    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353   -1.9922    1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -0.2334   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    1.0639   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442    1.9654   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    1.4116   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    0.3046   -2.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -0.9626   -1.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0449   -2.1375   -2.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -0.9469   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -2.1908   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -2.0386   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -2.0883    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.2960    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -1.9408    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -0.7456    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547    0.3023    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    1.5010    1.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7170    2.7433    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    1.6678    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3342    2.7119    1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633    0.6685    2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -1.1086   -0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132    3.9031   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7661    4.4803    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828    4.4158    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946    0.0743    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -2.2303    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -2.7334    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -2.1937    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    2.9908   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    2.4045   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636    1.4365   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    0.5448   -3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    0.1379   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -1.8297   -3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -2.9877   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -2.4686   -3.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -0.8315   -2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -0.0879   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -2.3972   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -3.1047   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   -1.8831   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -3.2955    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -2.2377    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.4759    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -2.8571    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -1.7696   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -0.6898    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199    0.3004   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    1.3645    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    3.2689    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.4930    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    2.5543    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    0.2638    2.9633 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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7 27  1  0
 27 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 26  1  0
 24 25  2  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  2  0
  9  3  1  0
  8  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  1
 23 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 11 38  1  0
 11 39  1  0
 10 36  1  0
 10 37  1  0
  9 35  1  0
M  END


  Mrv1652309112204512D          

 27 28  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -5.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -5.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -6.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310   -6.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -7.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 12 27  1  0  0  0  0
  7 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C2OC(C)(CC\C=C(/C)C\C=C\C(C)C(O)=O)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-16(8-6-10-17(2)22(24)25)9-7-12-23(4)13-11-19-15-20(26-5)14-18(3)21(19)27-23/h6,9-10,14-15,17H,7-8,11-13H2,1-5H3,(H,24,25)/b10-6+,16-9+

> <INCHI_KEY>
OJGFGARWDJAVNO-VIIYFXFJSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.505

> <EXACT_MASS>
372.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.146629525613946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,6E)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid

> <JCHEM_LOGP>
5.72969906

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.830043552786978

> <JCHEM_PKA_STRONGEST_BASIC>
-4.530808274670693

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
110.47929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E,6E)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.518  -2.043   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.528  -3.757   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.538  -4.937   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.065  -6.384   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.075  -7.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.558  -7.296   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.601  -9.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.118  -9.278   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.645 -10.725   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.161 -10.993   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.151  -9.813   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.688 -12.440   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.205 -12.707   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.698 -13.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   27                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   27                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   12    7                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₄

Average Mass

372.5050 Da

Monoisotopic Mass

372.23006 Da

IUPAC Name

(3E,6E)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid

Traditional Name

(3E,6E)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C2OC(C)(CC\C=C(/C)C\C=C\C(C)C(O)=O)CCC2=C1

InChI Identifier

InChI=1S/C23H32O4/c1-16(8-6-10-17(2)22(24)25)9-7-12-23(4)13-11-19-15-20(26-5)14-18(3)21(19)27-23/h6,9-10,14-15,17H,7-8,11-13H2,1-5H3,(H,24,25)/b10-6+,16-9+

InChI Key

OJGFGARWDJAVNO-VIIYFXFJSA-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 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Anisole
Phenol ether
Medium-chain fatty acid
Alkyl aryl ether
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Fatty acyl
Unsaturated fatty acid
Fatty acid
Benzenoid
Monocarboxylic acid or derivatives
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	5.73	ChemAxon
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	110.48 m³·mol⁻¹	ChemAxon
Polarizability	43.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

4946317

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6442227

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zafra-Polo MC, Gonzalez MC, Tormo JR, Estornell E, Cortes D: Polyalthidin: new prenylated benzopyran inhibitor of the mammalian mitochondrial respiratory chain. J Nat Prod. 1996 Oct;59(10):913-6. doi: 10.1021/np960492m. [PubMed:8904840 ]
LOTUS database [Link]

Showing NP-Card for (3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid (NP0308792)

MOL for NP0308792 ((3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid)

3D MOL for NP0308792 ((3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid)

3D SDF for NP0308792 ((3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid)

3D-SDF for NP0308792 ((3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid)

PDB for NP0308792 ((3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid)

3D PDB for NP0308792 ((3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid)

SMILES for NP0308792 ((3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid)

INCHI for NP0308792 ((3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid)

Structure for NP0308792 ((3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid)

3D Structure for NP0308792 ((3e,6e)-9-(6-methoxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6-dimethylnona-3,6-dienoic acid)