NP-MRD: Showing NP-Card for 2-Carboxy-5-hydroxy-3-methoxy-4-geranylbibenzyl (NP0001745)

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Record Information

Version

2.0

Created at

2020-10-15 19:13:16 UTC

Updated at

2020-11-24 22:27:38 UTC

NP-MRD ID

NP0001745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Carboxy-5-hydroxy-3-methoxy-4-geranylbibenzyl

Description

2-Carboxy-5-hydroxy-3-methoxy-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]-4-hydroxy-2-methoxy-6-(2-phenylethyl)benzoic acid.

Structure

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


  Mrv1652310152021132D          

 30 31  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 18 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END

NP0001745
     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
   -0.1226   -3.2268   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -2.0492    0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.8865   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    0.0521   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -0.2597   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.0646   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    0.7665   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    1.5061   -1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    0.9770    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647    0.5591    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    0.7663    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505   -0.2322    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465   -1.6105    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.0002    2.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    1.1952   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    2.1442   -2.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    1.4150   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    0.4644   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058    0.7238    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    0.0124   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5032    0.3491   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110   -0.4094    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3827   -0.0868    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0247    0.9837    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4534    1.7481   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    1.4141   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -0.7006    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -1.7341    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -2.6849    0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -1.6729    2.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -3.4487   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -4.0657   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -3.1791   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -1.2166   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.5186   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004   -0.6150    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    0.7814   -2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    2.2064   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    2.0575   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    0.4157    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    2.0732    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628    1.1248   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781   -0.5371   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814    1.7902    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941   -1.9499    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -1.6214    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706   -2.3338    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092    1.0047    2.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458   -0.0221    3.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1996   -0.7287    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    3.0148   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    2.3131   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    1.8039    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885    0.3335    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -1.0691   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792    0.4548   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5414   -1.2422    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8481   -0.6741    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0228    1.2333    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9727    2.5840   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507    2.0311   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540   -2.4966    2.8708 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
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  4 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27  3  1  0
 26 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 30 62  1  0
M  END


  Mrv1652310152021132D          

 30 31  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 18 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0001745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C\C=C(/C)CCC=C(C)C)C(O)=CC(CCC2=CC=CC=C2)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O4/c1-18(2)9-8-10-19(3)13-16-22-23(27)17-21(24(26(28)29)25(22)30-4)15-14-20-11-6-5-7-12-20/h5-7,9,11-13,17,27H,8,10,14-16H2,1-4H3,(H,28,29)/b19-13+

> <INCHI_KEY>
FWWXZTJGBMXIDI-CPNJWEJPSA-N

> <FORMULA>
C26H32O4

> <MOLECULAR_WEIGHT>
408.538

> <EXACT_MASS>
408.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.77406447646712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
7.094236103

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.626180260992735

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.845430684753884

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9141132103300516

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
124.14189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001745
     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
   -0.1226   -3.2268   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -2.0492    0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.8865   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    0.0521   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -0.2597   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.0646   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    0.7665   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    1.5061   -1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    0.9770    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647    0.5591    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    0.7663    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505   -0.2322    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465   -1.6105    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.0002    2.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    1.1952   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    2.1442   -2.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    1.4150   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    0.4644   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058    0.7238    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    0.0124   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5032    0.3491   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110   -0.4094    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3827   -0.0868    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0247    0.9837    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4534    1.7481   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    1.4141   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -0.7006    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -1.7341    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -2.6849    0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -1.6729    2.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -3.4487   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -4.0657   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -3.1791   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -1.2166   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.5186   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004   -0.6150    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    0.7814   -2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    2.2064   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    2.0575   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    0.4157    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    2.0732    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628    1.1248   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781   -0.5371   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814    1.7902    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941   -1.9499    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -1.6214    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706   -2.3338    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092    1.0047    2.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458   -0.0221    3.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1996   -0.7287    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    3.0148   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    2.3131   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    1.8039    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885    0.3335    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -1.0691   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792    0.4548   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5414   -1.2422    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8481   -0.6741    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0228    1.2333    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9727    2.5840   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507    2.0311   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540   -2.4966    2.8708 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
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  4 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27  3  1  0
 26 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 30 62  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  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   18    3   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    NP0001745
HETATM    1  C1  UNL     1      -0.123  -3.227  -0.731  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.095  -2.049   0.045  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.754  -0.887  -0.316  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.088   0.052  -1.097  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.303  -0.260  -1.503  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.264  -0.065  -0.385  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.306   0.766  -0.483  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.497   1.506  -1.750  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.266   0.977   0.631  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.665   0.559   0.166  1.00  0.00           C  
HETATM   11  C10 UNL     1       6.654   0.766   1.239  1.00  0.00           C  
HETATM   12  C11 UNL     1       7.350  -0.232   1.744  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.146  -1.611   1.231  1.00  0.00           C  
HETATM   14  C13 UNL     1       8.342   0.000   2.820  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.768   1.195  -1.438  1.00  0.00           C  
HETATM   16  O2  UNL     1      -0.119   2.144  -2.217  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.064   1.415  -1.029  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.718   0.464  -0.247  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.106   0.724   0.161  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.145   0.012  -0.654  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.503   0.349  -0.148  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.111  -0.409   0.851  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.383  -0.087   1.309  1.00  0.00           C  
HETATM   24  C22 UNL     1      -9.025   0.984   0.764  1.00  0.00           C  
HETATM   25  C23 UNL     1      -8.453   1.748  -0.219  1.00  0.00           C  
HETATM   26  C24 UNL     1      -7.184   1.414  -0.666  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.050  -0.701   0.112  1.00  0.00           C  
HETATM   28  C26 UNL     1      -2.638  -1.734   0.947  1.00  0.00           C  
HETATM   29  O3  UNL     1      -3.238  -2.685   0.399  1.00  0.00           O  
HETATM   30  O4  UNL     1      -2.540  -1.673   2.327  1.00  0.00           O  
HETATM   31  H1  UNL     1       0.856  -3.449  -1.195  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.361  -4.066  -0.045  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.921  -3.179  -1.493  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.410  -1.217  -2.013  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.549   0.519  -2.288  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.100  -0.615   0.525  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.545   0.781  -2.603  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.645   2.206  -1.943  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.456   2.057  -1.711  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.965   0.416   1.523  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.324   2.073   0.806  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.963   1.125  -0.721  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.578  -0.537  -0.045  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.781   1.790   1.595  1.00  0.00           H  
HETATM   45  H15 UNL     1       6.094  -1.950   1.340  1.00  0.00           H  
HETATM   46  H16 UNL     1       7.422  -1.621   0.152  1.00  0.00           H  
HETATM   47  H17 UNL     1       7.771  -2.334   1.815  1.00  0.00           H  
HETATM   48  H18 UNL     1       8.809   1.005   2.729  1.00  0.00           H  
HETATM   49  H19 UNL     1       7.846  -0.022   3.814  1.00  0.00           H  
HETATM   50  H20 UNL     1       9.200  -0.729   2.778  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.548   3.015  -2.513  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.618   2.313  -1.288  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.324   1.804   0.248  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.188   0.333   1.221  1.00  0.00           H  
HETATM   55  H25 UNL     1      -5.072  -1.069  -0.688  1.00  0.00           H  
HETATM   56  H26 UNL     1      -5.079   0.455  -1.693  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.541  -1.242   1.234  1.00  0.00           H  
HETATM   58  H28 UNL     1      -8.848  -0.674   2.080  1.00  0.00           H  
HETATM   59  H29 UNL     1     -10.023   1.233   1.126  1.00  0.00           H  
HETATM   60  H30 UNL     1      -8.973   2.584  -0.635  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.751   2.031  -1.444  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.754  -2.497   2.871  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   15
CONECT    5    6   34   35
CONECT    6    7    7   36
CONECT    7    8    9
CONECT    8   37   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   12   44
CONECT   12   13   14
CONECT   13   45   46   47
CONECT   14   48   49   50
CONECT   15   16   17   17
CONECT   16   51
CONECT   17   18   52
CONECT   18   19   27   27
CONECT   19   20   53   54
CONECT   20   21   55   56
CONECT   21   22   22   26
CONECT   22   23   57
CONECT   23   24   24   58
CONECT   24   25   59
CONECT   25   26   26   60
CONECT   26   61
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   62
END

NP0001745
     RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
   -0.1226   -3.2268   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -2.0492    0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.8865   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    0.0521   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -0.2597   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.0646   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    0.7665   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    1.5061   -1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    0.9770    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647    0.5591    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    0.7663    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505   -0.2322    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

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

Chemical Formula

C₂₆H₃₂O₄

Average Mass

408.5380 Da

Monoisotopic Mass

408.23006 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(C\C=C(/C)CCC=C(C)C)C(O)=CC(CCC2=CC=CC=C2)=C1C(O)=O

InChI Identifier

InChI=1S/C26H32O4/c1-18(2)9-8-10-19(3)13-16-22-23(27)17-21(24(26(28)29)25(22)30-4)15-14-20-11-6-5-7-12-20/h5-7,9,11-13,17,27H,8,10,14-16H2,1-4H3,(H,28,29)/b19-13+

InChI Key

FWWXZTJGBMXIDI-CPNJWEJPSA-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

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	5.72	ALOGPS
logP	7.09	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	124.14 m³·mol⁻¹	ChemAxon
Polarizability	46.77 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

24705456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25135698

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-Carboxy-5-hydroxy-3-methoxy-4-geranylbibenzyl (NP0001745)

MOL for NP0001745 (2-Carboxy-5-hydroxy-3-methoxy-4-geranylbibenzyl)

3D MOL for NP0001745 (2-Carboxy-5-hydroxy-3-methoxy-4-geranylbibenzyl)

3D SDF for NP0001745 (2-Carboxy-5-hydroxy-3-methoxy-4-geranylbibenzyl)

3D-SDF for NP0001745 (2-Carboxy-5-hydroxy-3-methoxy-4-geranylbibenzyl)

PDB for NP0001745 (2-Carboxy-5-hydroxy-3-methoxy-4-geranylbibenzyl)

3D PDB for NP0001745 (2-Carboxy-5-hydroxy-3-methoxy-4-geranylbibenzyl)

SMILES for NP0001745 (2-Carboxy-5-hydroxy-3-methoxy-4-geranylbibenzyl)

INCHI for NP0001745 (2-Carboxy-5-hydroxy-3-methoxy-4-geranylbibenzyl)

Structure for NP0001745 (2-Carboxy-5-hydroxy-3-methoxy-4-geranylbibenzyl)

3D Structure for NP0001745 (2-Carboxy-5-hydroxy-3-methoxy-4-geranylbibenzyl)