NP-MRD: Showing NP-Card for 4''-deoxyterprenin (NP0001630)

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Record Information

Version

2.0

Created at

2020-09-23 01:59:22 UTC

Updated at

2021-08-10 02:55:50 UTC

NP-MRD ID

NP0001630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4''-deoxyterprenin

Provided By

NPAtlas

Description

4-{3-Hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2,5-dimethoxy-[1,1'-biphenyl]-3-ol belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. 4''-deoxyterprenin is found in Aspergillus and Aspergillus candidus. Based on a literature review very few articles have been published on 4-{3-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2,5-dimethoxy-[1,1'-biphenyl]-3-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 56 58  0  0  0  0            999 V2000
   -0.6481    2.3575   -2.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    1.5083   -1.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    0.9055   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.1678   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    0.6136   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622    0.8938   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    0.8339   -1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798    1.0971   -2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7305    1.4264   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3318    1.4869    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    1.2245    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -0.2012    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -0.7767    1.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -2.0406    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.4765    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -1.3085    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.0822    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0482   -0.7547    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  5 12  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117443D          

 56 58  0  0  0  0            999 V2000
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   -2.9175    1.8104   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    0.5720   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961    1.0517   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7670    1.6384   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0998    1.7505    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    1.2787    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -2.6867    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229   -2.0168    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -2.5828    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186   -1.7308    2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -1.2594   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -1.7758   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -1.8282    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -2.7167    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -0.8169   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393    0.8581   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -0.6460   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    0.6157   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876   -0.3658    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373   -1.8517    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9338   -0.2413    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.9474    4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.8375    2.6364 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
  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 17  3  1  0  0  0  0
 30 18  1  0  0  0  0
 11  6  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  4 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C([H])=C1OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C(O[H])C(OC([H])([H])[H])=C(C([H])=C1OC([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O5/c1-16(2)12-13-30-21-11-10-18(14-20(21)26)23-22(28-3)15-19(25(29-4)24(23)27)17-8-6-5-7-9-17/h5-12,14-15,26-27H,13H2,1-4H3

> <INCHI_KEY>
YCBXUIGXLWHDKF-UHFFFAOYSA-N

> <FORMULA>
C25H26O5

> <MOLECULAR_WEIGHT>
406.478

> <EXACT_MASS>
406.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.29515326967869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-dimethoxy-4'-[(3-methylbut-2-en-1-yl)oxy]-4-phenyl-[1,1'-biphenyl]-2,3'-diol

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
5.548798189333333

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.030061490621886

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.35064956707247

> <JCHEM_PKA_STRONGEST_BASIC>
-4.412969921960954

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
118.80000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dimethoxy-4'-[(3-methylbut-2-en-1-yl)oxy]-4-phenyl-[1,1'-biphenyl]-2,3'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -0.6481    2.3575   -2.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    1.5083   -1.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    0.9055   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.1678   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    0.6136   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622    0.8938   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    0.8339   -1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798    1.0971   -2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7305    1.4264   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3318    1.4869    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    1.2245    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -0.2012    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -0.7767    1.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -2.0406    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.4765    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -1.3085    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.0822    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -0.1769    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -0.9061   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -1.1827    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -0.7547    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -1.0177    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -1.6729    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823   -1.0034   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399   -0.6039   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3738    0.0801   -1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958   -0.7900    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -0.0269    2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    0.4196    3.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.2591    1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    2.4636   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517    1.9136   -3.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969    3.3634   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    1.8104   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    0.5720   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961    1.0517   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7670    1.6384   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0998    1.7505    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    1.2787    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -2.6867    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229   -2.0168    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -2.5828    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186   -1.7308    2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -1.2594   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -1.7758   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -1.8282    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -2.7167    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -0.8169   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393    0.8581   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -0.6460   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    0.6157   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876   -0.3658    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373   -1.8517    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9338   -0.2413    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.9474    4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.8375    2.6364 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 21 28  1  0
 28 29  1  0
 28 30  2  0
 17  3  1  0
 30 18  1  0
 11  6  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 29 55  1  0
 30 56  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.648   2.357  -2.466  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.331   1.508  -1.387  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.296   0.906  -0.580  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.622   1.168  -0.873  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.678   0.614  -0.128  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.062   0.894  -0.452  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.463   0.834  -1.776  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.780   1.097  -2.141  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.731   1.426  -1.198  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.332   1.487   0.121  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.025   1.224   0.472  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.316  -0.201   0.908  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.333  -0.777   1.684  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.832  -2.041   1.307  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.986  -0.477   1.217  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.698  -1.309   2.276  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.974   0.082   0.465  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.424  -0.177   0.764  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.128  -0.906  -0.166  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.463  -1.183   0.128  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.048  -0.755   1.278  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.348  -1.018   1.568  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.327  -1.673   0.846  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.682  -1.003  -0.436  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.940  -0.604  -0.600  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.374   0.080  -1.870  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.996  -0.790   0.433  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.322  -0.027   2.192  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.925   0.420   3.388  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.008   0.259   1.927  0.00  0.00           C+0
HETATM   31  H   UNK     0       0.229   2.464  -3.156  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.452   1.914  -3.077  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.897   3.363  -2.078  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.918   1.810  -1.688  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.711   0.572  -2.521  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.096   1.052  -3.173  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.767   1.638  -1.452  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.100   1.751   0.860  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.728   1.279   1.528  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.896  -2.687   2.225  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.823  -2.017   0.862  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.131  -2.583   0.619  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.419  -1.731   2.844  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.672  -1.259  -1.097  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.985  -1.776  -0.633  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.228  -1.828   1.447  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.973  -2.717   0.595  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.004  -0.817  -1.236  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.139   0.858  -1.628  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.791  -0.646  -2.583  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.515   0.616  -2.325  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.588  -0.366   1.389  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.237  -1.852   0.552  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.934  -0.241   0.156  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.363   0.947   4.033  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.398   0.838   2.636  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10   37                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10    6   39                                                  
CONECT   12    5   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   40   41   42                                             
CONECT   15   12   16   17                                                  
CONECT   16   15   43                                                       
CONECT   17   15   18    3                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19   21   45                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   46   47                                             
CONECT   24   23   25   48                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   49   50   51                                             
CONECT   27   25   52   53   54                                             
CONECT   28   21   29   30                                                  
CONECT   29   28   55                                                       
CONECT   30   28   18   56                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   26                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
   -0.6481    2.3575   -2.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    1.5083   -1.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    0.9055   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.1678   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    0.6136   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622    0.8938   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    0.8339   -1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798    1.0971   -2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7305    1.4264   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3318    1.4869    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    1.2245    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -0.2012    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -0.7767    1.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -2.0406    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.4765    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -1.3085    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.0822    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -0.1769    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -0.9061   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -1.1827    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -0.7547    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -1.0177    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -1.6729    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823   -1.0034   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399   -0.6039   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3738    0.0801   -1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958   -0.7900    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -0.0269    2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    0.4196    3.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.2591    1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    2.4636   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517    1.9136   -3.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969    3.3634   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    1.8104   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    0.5720   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961    1.0517   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7670    1.6384   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0998    1.7505    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    1.2787    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -2.6867    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229   -2.0168    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -2.5828    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186   -1.7308    2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -1.2594   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -1.7758   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -1.8282    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -2.7167    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -0.8169   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393    0.8581   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -0.6460   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    0.6157   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876   -0.3658    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373   -1.8517    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9338   -0.2413    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.9474    4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.8375    2.6364 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 21 28  1  0
 28 29  1  0
 28 30  2  0
 17  3  1  0
 30 18  1  0
 11  6  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 29 55  1  0
 30 56  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₅

Average Mass

406.4780 Da

Monoisotopic Mass

406.17802 Da

IUPAC Name

3,6-dimethoxy-4'-[(3-methylbut-2-en-1-yl)oxy]-4-phenyl-[1,1'-biphenyl]-2,3'-diol

Traditional Name

3,6-dimethoxy-4'-[(3-methylbut-2-en-1-yl)oxy]-4-phenyl-[1,1'-biphenyl]-2,3'-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C([H])=C1OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C(O[H])C(OC([H])([H])[H])=C(C([H])=C1OC([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C25H26O5/c1-16(2)12-13-30-21-11-10-18(14-20(21)26)23-22(28-3)15-19(25(29-4)24(23)27)17-8-6-5-7-9-17/h5-12,14-15,26-27H,13H2,1-4H3

InChI Key

YCBXUIGXLWHDKF-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Aspergillus	NPAtlas	10344561
Aspergillus candidus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

P-terphenyls

Alternative Parents

Substituents

Para-terphenyl
Biphenol
Biphenyl
Methoxyphenol
Dimethoxybenzene
P-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.85	ALOGPS
logP	5.55	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.8 m³·mol⁻¹	ChemAxon
Polarizability	46.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA005288

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8222492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10046929

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4''-deoxyterprenin (NP0001630)

MOL for NP0001630 (4''-deoxyterprenin)

3D MOL for NP0001630 (4''-deoxyterprenin)

3D SDF for NP0001630 (4''-deoxyterprenin)

3D-SDF for NP0001630 (4''-deoxyterprenin)

PDB for NP0001630 (4''-deoxyterprenin)

3D PDB for NP0001630 (4''-deoxyterprenin)

SMILES for NP0001630 (4''-deoxyterprenin)

INCHI for NP0001630 (4''-deoxyterprenin)

Structure for NP0001630 (4''-deoxyterprenin)

3D Structure for NP0001630 (4''-deoxyterprenin)