NP-MRD: Showing NP-Card for diallylcatechol (NP0042375)

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Record Information

Version

2.0

Created at

2021-06-21 00:03:23 UTC

Updated at

2021-06-30 00:17:25 UTC

NP-MRD ID

NP0042375

Secondary Accession Numbers

None

Natural Product Identification

Common Name

diallylcatechol

Provided By

JEOL Database JEOL Logo

Description

6,6'-Bis(prop-2-en-1-yl)-[1,1'-biphenyl]-3,3',4,4'-tetrol belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. diallylcatechol is found in Piper taiwanense. diallylcatechol was first documented in 2013 (Chen, S., et al.). Based on a literature review very few articles have been published on 6,6'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-3,3',4,4'-tetrol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102033D          

 40 41  0  0  0  0            999 V2000
   -1.7322    1.0108   -1.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    1.3033   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    1.2085   -0.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3304    0.2955   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.8533   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.0542   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510    0.6156   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.3017   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -2.0324   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -1.8787    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -1.0908    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.7503    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -2.2558   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -2.8908   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -3.3814   -1.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -3.0438    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -3.6735    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -2.5629    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -1.9043    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -1.4062    2.8676 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0339   -2.4461    3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -2.2745    3.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    0.6679   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.1115   -2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    1.6504   -2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.8956    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    2.2163    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    1.9112   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.1276   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -2.9467    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -2.9400    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -2.1333   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -3.1679   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -3.9188   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -2.7007    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.1215    3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -0.4798    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -3.3871    3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -3.0604    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -1.3502    3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 19  2  0  0  0  0
  6  8  2  0  0  0  0
 19 18  1  0  0  0  0
  4  3  1  0  0  0  0
 18 16  2  0  0  0  0
 10 11  2  0  0  0  0
 16 14  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  2  0  0  0  0
 13 12  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  2  3  0  0  0
 20 21  1  0  0  0  0
 11  4  1  0  0  0  0
 21 22  2  3  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 10 31  1  0  0  0  0
  5 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 25  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  7 29  1  0  0  0  0
  9 30  1  0  0  0  0
 18 35  1  0  0  0  0
 13 32  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END

     RDKit          3D

 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.7322    1.0108   -1.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    1.3033   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    1.2085   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    0.2955   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.8533   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.0542   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510    0.6156   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.3017   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -2.0324   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -1.8787    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -1.0908    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.7503    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -2.2558   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -2.8908   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -3.3814   -1.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -3.0438    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -3.6735    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -2.5629    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -1.9043    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -1.4062    2.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -2.4461    3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -2.2745    3.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    0.6679   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.1115   -2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    1.6504   -2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.8956    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    2.2163    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    1.9112   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.1276   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -2.9467    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -2.9400    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -2.1333   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -3.1679   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -3.9188   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -2.7007    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.1215    3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -0.4798    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -3.3871    3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -3.0604    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -1.3502    3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  4  5  2  0
 11 12  1  0
  5  6  1  0
 12 19  2  0
  6  8  2  0
 19 18  1  0
  4  3  1  0
 18 16  2  0
 10 11  2  0
 16 14  1  0
  3  2  1  0
 14 13  2  0
 13 12  1  0
 19 20  1  0
  2  1  2  3
 20 21  1  0
 11  4  1  0
 21 22  2  3
  6  7  1  0
 14 15  1  0
  8 10  1  0
 16 17  1  0
 10 31  1  0
  5 28  1  0
  3 26  1  0
  3 27  1  0
  2 25  1  0
  1 23  1  0
  1 24  1  0
  7 29  1  0
  9 30  1  0
 18 35  1  0
 13 32  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
 15 33  1  0
 17 34  1  0
M  END


  Mrv1652306212102033D          

 40 41  0  0  0  0            999 V2000
   -1.7322    1.0108   -1.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    1.3033   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    1.2085   -0.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3304    0.2955   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.8533   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.0542   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510    0.6156   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.3017   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -2.0324   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -1.8787    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -1.0908    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.7503    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -2.2558   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -2.8908   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -3.3814   -1.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -3.0438    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -3.6735    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -2.5629    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -1.9043    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -1.4062    2.8676 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0339   -2.4461    3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -2.2745    3.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    0.6679   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.1115   -2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    1.6504   -2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.8956    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    2.2163    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    1.9112   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.1276   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -2.9467    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -2.9400    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -2.1333   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -3.1679   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -3.9188   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -2.7007    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.1215    3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -0.4798    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -3.3871    3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -3.0604    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -1.3502    3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 19  2  0  0  0  0
  6  8  2  0  0  0  0
 19 18  1  0  0  0  0
  4  3  1  0  0  0  0
 18 16  2  0  0  0  0
 10 11  2  0  0  0  0
 16 14  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  2  0  0  0  0
 13 12  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  2  3  0  0  0
 20 21  1  0  0  0  0
 11  4  1  0  0  0  0
 21 22  2  3  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 10 31  1  0  0  0  0
  5 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 25  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  7 29  1  0  0  0  0
  9 30  1  0  0  0  0
 18 35  1  0  0  0  0
 13 32  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(C2=C([H])C(O[H])=C(O[H])C([H])=C2C([H])([H])C([H])=C([H])[H])=C(C([H])=C1O[H])C([H])([H])C([H])=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O4/c1-3-5-11-7-15(19)17(21)9-13(11)14-10-18(22)16(20)8-12(14)6-4-2/h3-4,7-10,19-22H,1-2,5-6H2

> <INCHI_KEY>
OTBFVSVEPNUNIW-UHFFFAOYSA-N

> <FORMULA>
C18H18O4

> <MOLECULAR_WEIGHT>
298.338

> <EXACT_MASS>
298.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.72796791241169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,6'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-3,3',4,4'-tetrol

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
4.603351357333333

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.479652946019726

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.833605336278467

> <JCHEM_PKA_STRONGEST_BASIC>
-6.300741482645198

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
87.6924

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,6'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-3,3',4,4'-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.7322    1.0108   -1.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    1.3033   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    1.2085   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    0.2955   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.8533   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.0542   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510    0.6156   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.3017   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -2.0324   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -1.8787    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -1.0908    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.7503    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -2.2558   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -2.8908   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -3.3814   -1.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -3.0438    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -3.6735    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -2.5629    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -1.9043    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -1.4062    2.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -2.4461    3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -2.2745    3.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0964    1.1115   -2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    1.6504   -2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7053    1.9112   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.1276   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -2.9467    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -2.9400    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -2.1333   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -3.1679   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -3.9188   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8495   -1.3502    3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 34  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.732   1.011  -1.967  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.461   1.303  -1.661  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.121   1.208  -0.278  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.330   0.296  -0.215  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.599   0.853  -0.471  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.731   0.054  -0.434  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.951   0.616  -0.679  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.634  -1.302  -0.153  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.790  -2.032  -0.126  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.394  -1.879   0.090  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.225  -1.091   0.067  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.067  -1.750   0.325  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.791  -2.256  -0.775  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.011  -2.891  -0.580  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.746  -3.381  -1.623  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.522  -3.044   0.702  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.719  -3.674   0.889  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.831  -2.563   1.803  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.597  -1.904   1.631  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.126  -1.406   2.868  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.034  -2.446   3.465  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.347  -2.275   3.671  0.00  0.00           C+0
HETATM   23  H   UNK     0      -2.435   0.668  -1.213  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.096   1.111  -2.985  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.204   1.650  -2.450  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.633   0.896   0.454  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.419   2.216   0.041  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.705   1.911  -0.697  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.582  -0.128  -0.600  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.560  -2.947   0.116  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.313  -2.940   0.311  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.387  -2.133  -1.777  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.276  -3.168  -2.448  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.009  -3.919  -0.012  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.254  -2.701   2.795  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.617  -1.121   3.625  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.669  -0.480   2.646  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.574  -3.387   3.759  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.947  -3.060   4.118  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.849  -1.350   3.400  0.00  0.00           H+0
CONECT    1    2   23   24                                                  
CONECT    2    3    1   25                                                  
CONECT    3    4    2   26   27                                             
CONECT    4    5    3   11                                                  
CONECT    5    4    6   28                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6   29                                                       
CONECT    8    9    6   10                                                  
CONECT    9    8   30                                                       
CONECT   10   11    8   31                                                  
CONECT   11   12   10    4                                                  
CONECT   12   11   19   13                                                  
CONECT   13   14   12   32                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   33                                                       
CONECT   16   18   14   17                                                  
CONECT   17   16   34                                                       
CONECT   18   19   16   35                                                  
CONECT   19   12   18   20                                                  
CONECT   20   19   21   36   37                                             
CONECT   21   20   22   38                                                  
CONECT   22   21   39   40                                                  
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    5                                                            
CONECT   29    7                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   13                                                            
CONECT   33   15                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   20                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   22                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

RDKit          3D

40 41  0  0  0  0  0  0  0  0999 V2000
   -1.7322    1.0108   -1.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    1.3033   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    1.2085   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    0.2955   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.8533   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    0.0542   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510    0.6156   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.3017   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -2.0324   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -1.8787    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -1.0908    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.7503    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -2.2558   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -2.8908   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -3.3814   -1.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -3.0438    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -3.6735    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -2.5629    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -1.9043    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -1.4062    2.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -2.4461    3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -2.2745    3.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    0.6679   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.1115   -2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    1.6504   -2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.8956    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    2.2163    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    1.9112   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.1276   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -2.9467    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -2.9400    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -2.1333   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -3.1679   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -3.9188   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -2.7007    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.1215    3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -0.4798    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -3.3871    3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -3.0604    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -1.3502    3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  4  5  2  0
 11 12  1  0
  5  6  1  0
 12 19  2  0
  6  8  2  0
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  4  3  1  0
 18 16  2  0
 10 11  2  0
 16 14  1  0
  3  2  1  0
 14 13  2  0
 13 12  1  0
 19 20  1  0
  2  1  2  3
 20 21  1  0
 11  4  1  0
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 14 15  1  0
  8 10  1  0
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 10 31  1  0
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 22 40  1  0
 15 33  1  0
 17 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₄

Average Mass

298.3380 Da

Monoisotopic Mass

298.12051 Da

IUPAC Name

6,6'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-3,3',4,4'-tetrol

Traditional Name

6,6'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-3,3',4,4'-tetrol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(C2=C([H])C(O[H])=C(O[H])C([H])=C2C([H])([H])C([H])=C([H])[H])=C(C([H])=C1O[H])C([H])([H])C([H])=C([H])[H]

InChI Identifier

InChI=1S/C18H18O4/c1-3-5-11-7-15(19)17(21)9-13(11)14-10-18(22)16(20)8-12(14)6-4-2/h3-4,7-10,19-22H,1-2,5-6H2

InChI Key

OTBFVSVEPNUNIW-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Piper taiwanense	JEOL database	Chen, S., et al, Phytochem. 93, 203 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenols

Direct Parent

Biphenols

Alternative Parents

Substituents

Biphenol
Biphenyl
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	3.33	ALOGPS
logP	4.6	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.83	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.69 m³·mol⁻¹	ChemAxon
Polarizability	31.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

58838796

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72696300

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, S., et al. (2013). Chen, S., et al, Phytochem. 93, 203 (2013). Phytochem..

Showing NP-Card for diallylcatechol (NP0042375)

MOL for NP0042375 (diallylcatechol)

3D MOL for NP0042375 (diallylcatechol)

3D SDF for NP0042375 (diallylcatechol)

3D-SDF for NP0042375 (diallylcatechol)

PDB for NP0042375 (diallylcatechol)

3D PDB for NP0042375 (diallylcatechol)

SMILES for NP0042375 (diallylcatechol)

INCHI for NP0042375 (diallylcatechol)

Structure for NP0042375 (diallylcatechol)

3D Structure for NP0042375 (diallylcatechol)