NP-MRD: Showing NP-Card for 2-{3-[(4e)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione (NP0220352)

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Record Information

Version

2.0

Created at

2022-09-05 21:38:33 UTC

Updated at

2022-09-05 21:38:33 UTC

NP-MRD ID

NP0220352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{3-[(4e)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052223382D          

 51 53  0  0  1  0            999 V2000
    0.0000    0.8250    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
   -0.7145   -0.4125    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281   -4.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486   -4.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841   -4.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -5.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -6.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -6.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -6.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -5.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -5.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -4.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196   -4.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -5.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2250   -5.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606   -4.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7100   -6.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5304   -5.9943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8660   -5.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0154   -6.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8359   -6.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3208   -7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1714   -5.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    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
  2  4  2  0  0  0  0
  4  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 15 16  2  0  0  0  0
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 16 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 32 49  1  0  0  0  0
 25 49  1  0  0  0  0
 49 50  2  0  0  0  0
 24 51  1  0  0  0  0
  5 51  1  0  0  0  0
M  END


  Mrv1652309052223382D          

 51 53  0  0  1  0            999 V2000
    0.0000    0.8250    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
   -0.7145   -0.4125    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281   -4.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486   -4.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841   -4.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -5.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -6.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -6.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -6.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -5.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -5.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -4.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196   -4.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -5.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2250   -5.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606   -4.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7100   -6.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5304   -5.9943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8660   -5.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0154   -6.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8359   -6.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3208   -7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1714   -5.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    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
  2  4  2  0  0  0  0
  4  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 32 49  1  0  0  0  0
 25 49  1  0  0  0  0
 49 50  2  0  0  0  0
 24 51  1  0  0  0  0
  5 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C[C@H](O)C\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(C)=C(C2=C(CCC\C(C)=C\CC3=C(O)C=C(C)C=C3O)C=C(O2)C=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H56O7/c1-26(2)20-34(45)22-30(7)14-10-12-28(5)17-19-37-42(49)40(32(9)41(48)43(37)50)44-33(25-35(51-44)21-27(3)4)15-11-13-29(6)16-18-36-38(46)23-31(8)24-39(36)47/h14,16-17,20-21,23-25,34,45-47,50H,10-13,15,18-19,22H2,1-9H3/b28-17+,29-16+,30-14+/t34-/m0/s1

> <INCHI_KEY>
KVIATPOXIBNAGK-MYURGGQBSA-N

> <FORMULA>
C44H56O7

> <MOLECULAR_WEIGHT>
696.925

> <EXACT_MASS>
696.402604143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
82.80245342903979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[(4E)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_LOGP>
10.717721812

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.193104543638793

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.542522150877628

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3675129209524624

> <JCHEM_POLAR_SURFACE_AREA>
128.2

> <JCHEM_REFRACTIVITY>
213.53880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[(4E)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+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  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.977  -6.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.604  -5.443   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.882  -8.096   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.414  -7.935   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.319  -9.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.851  -9.019   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.477  -7.613   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.756 -10.265   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.130 -11.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.035 -12.918   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.598 -11.833   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.693 -10.587   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.161 -10.748   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.816  -7.494   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.006  -9.985   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.310  -6.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.215  -8.096   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.747  -7.935   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.373  -6.528   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.652  -9.180   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.183  -9.019   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.089 -10.265   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.620 -10.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.246  -8.698   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.525 -11.350   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.057 -11.189   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -14.683  -9.782   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -14.962 -12.435   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -16.494 -12.274   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.399 -13.520   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.120 -10.867   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.499  -4.358   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22                                                            
CONECT   24    7   25   51                                                  
CONECT   25   24   26   49                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   49                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   32   25   50                                                  
CONECT   50   49                                                            
CONECT   51   24    5                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₆O₇

Average Mass

696.9250 Da

Monoisotopic Mass

696.40260 Da

IUPAC Name

2-{3-[(4E)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=C[C@H](O)C\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(C)=C(C2=C(CCC\C(C)=C\CC3=C(O)C=C(C)C=C3O)C=C(O2)C=C(C)C)C1=O

InChI Identifier

InChI=1S/C44H56O7/c1-26(2)20-34(45)22-30(7)14-10-12-28(5)17-19-37-42(49)40(32(9)41(48)43(37)50)44-33(25-35(51-44)21-27(3)4)15-11-13-29(6)16-18-36-38(46)23-31(8)24-39(36)47/h14,16-17,20-21,23-25,34,45-47,50H,10-13,15,18-19,22H2,1-9H3/b28-17+,29-16+,30-14+/t34-/m0/s1

InChI Key

KVIATPOXIBNAGK-MYURGGQBSA-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
Albatrellopsis flettii	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	10.72	ChemAxon
pKa (Strongest Acidic)	5.54	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.2 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	213.54 m³·mol⁻¹	ChemAxon
Polarizability	82.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{3-[(4e)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione (NP0220352)

MOL for NP0220352 (2-{3-[(4e)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione)

3D MOL for NP0220352 (2-{3-[(4e)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione)

3D SDF for NP0220352 (2-{3-[(4e)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione)

3D-SDF for NP0220352 (2-{3-[(4e)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione)

PDB for NP0220352 (2-{3-[(4e)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione)

3D PDB for NP0220352 (2-{3-[(4e)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione)

SMILES for NP0220352 (2-{3-[(4e)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione)

INCHI for NP0220352 (2-{3-[(4e)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione)

Structure for NP0220352 (2-{3-[(4e)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione)

3D Structure for NP0220352 (2-{3-[(4e)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-en-1-yl]-5-(2-methylprop-1-en-1-yl)furan-2-yl}-5-hydroxy-6-[(2e,6e,9r)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione)