NP-MRD: Showing NP-Card for 2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl (NP0001743)

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Record Information

Version

2.0

Created at

2020-10-15 18:08:36 UTC

Updated at

2020-11-24 22:27:37 UTC

NP-MRD ID

NP0001743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl

Description

2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl is found in Amorpha fruticosa. Based on a literature review very few articles have been published on 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310152020082D          

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  1  2  1  0  0  0  0
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  5 15  1  0  0  0  0
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  9 33  1  0  0  0  0
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M  END

NP0001743
     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652310152020082D          

 59 60  0  0  0  0            999 V2000
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    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -4.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -4.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -2.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -2.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455   -4.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860   -4.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -4.9500    0.0000 H   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
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C(=C(O[H])C([H])=C1C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O4/c1-17(2)8-7-9-18(3)12-15-21-22(26)16-20(23(24(21)27)25(28)29)14-13-19-10-5-4-6-11-19/h4-6,8,10-12,16,26-27H,7,9,13-15H2,1-3H3,(H,28,29)/b18-12+

> <INCHI_KEY>
UAMAHWUELDAAIA-LDADJPATSA-N

> <FORMULA>
C25H30O4

> <MOLECULAR_WEIGHT>
394.511

> <EXACT_MASS>
394.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.01490109974893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
7.598342047000001

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.694147612186777

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9070331770499385

> <JCHEM_PKA_STRONGEST_BASIC>
-5.818602414812873

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
119.65960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001743
     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
    6.6755   -0.2172   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4171   -0.4456   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   -0.7888    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -0.3322    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    0.0069   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    1.3250   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    1.4876    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.4971    1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    1.6718    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.7573   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    0.7190    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    0.8944    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    2.0141    1.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -0.0791    1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -1.2372    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -2.1566    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083   -2.0057   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221   -0.6538    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463    0.4167   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096    1.6702   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902    1.8895    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0776    0.8259    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028   -0.4236    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -1.3896   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -2.5872   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -2.7473   -2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -3.6340   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -0.4278   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -0.4845   -1.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829   -0.9421   -2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -0.1526   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    0.7942   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -1.7448    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -0.8530    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003    0.0166    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5267    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.8016   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -0.0434   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    2.1381   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    1.5298   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    1.6942    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    2.3722    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    0.5681    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    1.7728    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.7161   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    2.7916    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    2.7361    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.0648    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373   -3.2250    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -1.9778    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637   -2.7380    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -2.1849   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888    0.2860   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    2.5169   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1444    2.8850    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460    1.0187    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175   -1.2421    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -3.9006   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -1.1341   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  2  0
 28 29  1  0
 28 11  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 27 58  1  0
 29 59  1  0
M  END

HEADER    PROTEIN                                 15-OCT-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-OCT-20         0                                  
HETATM    1  H   UNK     0       1.334  -0.770   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    8  H   UNK     0       6.668  -5.390   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       1.334 -10.010   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       0.000  -7.700   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       0.691  -3.244   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      -0.691  -3.244   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -2.025  -6.766   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.643  -6.766   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -4.001  -6.930   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -6.668  -5.390   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      -6.668  -2.310   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      -4.001  -0.770   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -1.334  -2.310   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       4.644  -9.076   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.026  -9.076   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       6.462  -9.240   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.002 -10.780   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.542  -9.240   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      10.027  -5.554   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.645  -5.554   0.000  0.00  0.00           H+0
HETATM   46  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0       9.978  -9.076   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      11.361  -9.076   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      12.003  -5.390   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0      15.440  -8.264   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      16.004  -6.160   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      13.900  -5.596   0.000  0.00  0.00           H+0
HETATM   56  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      11.797  -9.240   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      13.337 -10.780   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      14.877  -9.240   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   33                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    5   16                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   31                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31                                                            
CONECT   33    9   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   38   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
CONECT   56   51   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

COMPND    NP0001743
HETATM    1  C1  UNL     1       6.676  -0.217  -1.776  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.417  -0.446  -0.331  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.518  -0.789   0.594  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.156  -0.332   0.115  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.051   0.007  -0.785  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.373   1.325  -0.538  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.753   1.488   0.774  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.642   1.497   1.995  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.461   1.672   0.941  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.388   1.757  -0.043  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.668   0.719   0.151  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.594   0.894   1.130  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.648   2.014   1.984  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.559  -0.079   1.316  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.611  -1.237   0.528  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.699  -2.157   0.780  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.908  -2.006  -0.112  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.522  -0.654   0.043  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.146   0.417  -0.730  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.710   1.670  -0.589  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.690   1.889   0.357  1.00  0.00           C  
HETATM   22  C21 UNL     1      -7.078   0.826   1.139  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.503  -0.424   0.984  1.00  0.00           C  
HETATM   24  C23 UNL     1      -1.667  -1.390  -0.450  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.670  -2.587  -1.259  1.00  0.00           C  
HETATM   26  O2  UNL     1      -0.792  -2.747  -2.144  1.00  0.00           O  
HETATM   27  O3  UNL     1      -2.588  -3.634  -1.156  1.00  0.00           O  
HETATM   28  C25 UNL     1      -0.682  -0.428  -0.664  1.00  0.00           C  
HETATM   29  O4  UNL     1       0.289  -0.485  -1.599  1.00  0.00           O  
HETATM   30  H1  UNL     1       6.183  -0.942  -2.427  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.781  -0.153  -1.936  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.270   0.794  -2.054  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.301  -1.745   1.122  1.00  0.00           H  
HETATM   34  H5  UNL     1       8.453  -0.853   0.030  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.600   0.017   1.360  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.997  -0.527   1.167  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.267  -0.802  -0.705  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.413  -0.043  -1.843  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.187   2.138  -0.674  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.619   1.530  -1.349  1.00  0.00           H  
HETATM   41  H12 UNL     1       4.692   1.694   1.761  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.336   2.372   2.652  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.492   0.568   2.556  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.160   1.773   2.021  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.770   1.716  -1.066  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.076   2.792   0.044  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.973   2.736   1.857  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.288   0.065   2.093  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.437  -3.225   0.819  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.116  -1.978   1.841  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.664  -2.738   0.240  1.00  0.00           H  
HETATM   52  H23 UNL     1      -4.753  -2.185  -1.171  1.00  0.00           H  
HETATM   53  H24 UNL     1      -4.389   0.286  -1.475  1.00  0.00           H  
HETATM   54  H25 UNL     1      -5.406   2.517  -1.207  1.00  0.00           H  
HETATM   55  H26 UNL     1      -7.144   2.885   0.476  1.00  0.00           H  
HETATM   56  H27 UNL     1      -7.846   1.019   1.872  1.00  0.00           H  
HETATM   57  H28 UNL     1      -6.817  -1.242   1.605  1.00  0.00           H  
HETATM   58  H29 UNL     1      -3.101  -3.901  -1.978  1.00  0.00           H  
HETATM   59  H30 UNL     1       0.501  -1.134  -2.266  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    9    9
CONECT    8   41   42   43
CONECT    9   10   44
CONECT   10   11   45   46
CONECT   11   12   12   28
CONECT   12   13   14
CONECT   13   47
CONECT   14   15   15   48
CONECT   15   16   24
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   19   19   23
CONECT   19   20   53
CONECT   20   21   21   54
CONECT   21   22   55
CONECT   22   23   23   56
CONECT   23   57
CONECT   24   25   28   28
CONECT   25   26   26   27
CONECT   27   58
CONECT   28   29
CONECT   29   59
END

NP0001743
     RDKit          3D

59 60  0  0  0  0  0  0  0  0999 V2000
    6.6755   -0.2172   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4171   -0.4456   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   -0.7888    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -0.3322    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    0.0069   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    1.3250   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    1.4876    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.4971    1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    1.6718    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.7573   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    0.7190    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    0.8944    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    2.0141    1.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -0.0791    1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -1.2372    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -2.1566    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083   -2.0057   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221   -0.6538    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1463    0.4167   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096    1.6702   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902    1.8895    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0776    0.8259    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028   -0.4236    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -1.3896   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -2.5872   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -2.7473   -2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -3.6340   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -0.4278   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -0.4845   -1.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829   -0.9421   -2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -0.1526   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    0.7942   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -1.7448    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -0.8530    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003    0.0166    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5267    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.8016   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -0.0434   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    2.1381   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    1.5298   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    1.6942    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    2.3722    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    0.5681    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    1.7728    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.7161   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    2.7916    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    2.7361    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.0648    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373   -3.2250    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -1.9778    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637   -2.7380    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -2.1849   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888    0.2860   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    2.5169   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1444    2.8850    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460    1.0187    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175   -1.2421    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -3.9006   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -1.1341   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  2  0
 28 29  1  0
 28 11  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 27 58  1  0
 29 59  1  0
M  END

View in JSmol

Synonyms

Value	Source
3-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-(2-phenylethyl)benzoate	Generator

Chemical Formula

C₂₅H₃₀O₄

Average Mass

394.5110 Da

Monoisotopic Mass

394.21441 Da

IUPAC Name

3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid

Traditional Name

3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C(O[H])C(=C(O[H])C([H])=C1C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H30O4/c1-17(2)8-7-9-18(3)12-15-21-22(26)16-20(23(24(21)27)25(28)29)14-13-19-10-5-4-6-11-19/h4-6,8,10-12,16,26-27H,7,9,13-15H2,1-3H3,(H,28,29)/b18-12+

InChI Key

UAMAHWUELDAAIA-LDADJPATSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400Mz, CHCL₃(Solvent-Peak), simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-10-15	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Amorpha fruticosa	LOTUS Database	35616633
Helichrysum umbraculigerum	KNApSAcK Database	22123792

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	5.35	ALOGPS
logP	7.6	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	119.66 m³·mol⁻¹	ChemAxon
Polarizability	45.01 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

C00015332

Chemspider ID

24705549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25135579

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl (NP0001743)

MOL for NP0001743 (2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl)

3D MOL for NP0001743 (2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl)

3D SDF for NP0001743 (2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl)

3D-SDF for NP0001743 (2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl)

PDB for NP0001743 (2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl)

3D PDB for NP0001743 (2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl)

SMILES for NP0001743 (2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl)

INCHI for NP0001743 (2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl)

Structure for NP0001743 (2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl)

3D Structure for NP0001743 (2-Carboxy-3,5-dihydroxy-4-geranylbibenzyl)