NP-MRD: Showing NP-Card for pulchelstyrene A (NP0028186)

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Record Information

Version

2.0

Created at

2021-06-19 20:08:26 UTC

Updated at

2021-06-29 23:54:48 UTC

NP-MRD ID

NP0028186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pulchelstyrene A

Provided By

JEOL Database JEOL Logo

Description

pulchelstyrene A is found in Phyllodium pulchellum. pulchelstyrene A was first documented in 2005 (Shen, C.-C., et al.). Based on a literature review very few articles have been published on PULCHELSTYRENE A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122083D          

 39 40  0  0  0  0            999 V2000
   -1.8736   -4.7683    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -3.9005    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -2.7303    2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -2.3588    2.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -3.1376    2.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.2141    3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -0.4035    3.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.7154    2.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.1575    2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    1.4403    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    2.2924    1.8505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8025    2.1026    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.3813    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    1.1857   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    1.7113   -2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    1.5412   -3.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    2.4272   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    2.6237   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -1.8850    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -2.2128    1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.6701   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -4.6912    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -5.7954    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -4.5852    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -3.8692    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.9607    4.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.4779    4.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -0.3338    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.9396    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    2.1245    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    3.3473    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.9593    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    0.6220   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    1.0565   -3.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    2.8309   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    3.1816   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -0.6055   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -2.1808   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.8334   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0  0  0  0
  8 19  1  0  0  0  0
 12 13  2  0  0  0  0
 19  3  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  2  0  0  0  0
  4  6  2  0  0  0  0
 12 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
 10  9  2  0  0  0  0
 15 16  1  0  0  0  0
 18 12  1  0  0  0  0
 20 21  1  0  0  0  0
  9  8  1  0  0  0  0
  2  1  1  0  0  0  0
 14 33  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 13 32  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 10 29  1  0  0  0  0
  9 28  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  5 25  1  0  0  0  0
 16 34  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.8736   -4.7683    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -3.9005    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -2.7303    2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -2.3588    2.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -3.1376    2.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.2141    3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -0.4035    3.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.7154    2.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.1575    2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    1.4403    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    2.2924    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    2.1026    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.3813    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    1.1857   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    1.7113   -2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    1.5412   -3.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    2.4272   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    2.6237   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -1.8850    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -2.2128    1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.6701   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -4.6912    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -5.7954    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -4.5852    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -3.8692    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.9607    4.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.4779    4.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -0.3338    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.9396    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    2.1245    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    3.3473    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.9593    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    0.6220   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    1.0565   -3.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    2.8309   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    3.1816   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -0.6055   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -2.1808   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.8334   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0
  8 19  1  0
 12 13  2  0
 19  3  2  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
  4  6  2  0
 12 11  1  0
  6  7  1  0
  7  8  2  0
 17 18  2  0
 19 20  1  0
 11 10  1  0
  3  2  1  0
  4  5  1  0
 10  9  2  0
 15 16  1  0
 18 12  1  0
 20 21  1  0
  9  8  1  0
  2  1  1  0
 14 33  1  0
 17 35  1  0
 18 36  1  0
 13 32  1  0
 11 30  1  0
 11 31  1  0
 10 29  1  0
  9 28  1  0
  6 26  1  0
  7 27  1  0
  5 25  1  0
 16 34  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END


  Mrv1652306192122083D          

 39 40  0  0  0  0            999 V2000
   -1.8736   -4.7683    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -3.9005    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -2.7303    2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -2.3588    2.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -3.1376    2.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.2141    3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -0.4035    3.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.7154    2.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.1575    2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    1.4403    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    2.2924    1.8505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8025    2.1026    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.3813    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    1.1857   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    1.7113   -2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    1.5412   -3.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    2.4272   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    2.6237   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -1.8850    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -2.2128    1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.6701   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -4.6912    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -5.7954    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -4.5852    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -3.8692    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.9607    4.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.4779    4.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -0.3338    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.9396    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    2.1245    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    3.3473    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.9593    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    0.6220   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    1.0565   -3.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    2.8309   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    3.1816   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -0.6055   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -2.1808   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.8334   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0  0  0  0
  8 19  1  0  0  0  0
 12 13  2  0  0  0  0
 19  3  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  2  0  0  0  0
  4  6  2  0  0  0  0
 12 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
 10  9  2  0  0  0  0
 15 16  1  0  0  0  0
 18 12  1  0  0  0  0
 20 21  1  0  0  0  0
  9  8  1  0  0  0  0
  2  1  1  0  0  0  0
 14 33  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 13 32  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 10 29  1  0  0  0  0
  9 28  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  5 25  1  0  0  0  0
 16 34  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028186

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O4/c1-20-16-13(8-11-15(19)17(16)21-2)5-3-4-12-6-9-14(18)10-7-12/h3,5-11,18-19H,4H2,1-2H3/b5-3-

> <INCHI_KEY>
UVYHFBPNPIAPBP-HYXAFXHYSA-N

> <FORMULA>
C17H18O4

> <MOLECULAR_WEIGHT>
286.327

> <EXACT_MASS>
286.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.79111359688702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1Z)-3-(4-hydroxyphenyl)prop-1-en-1-yl]-2,3-dimethoxyphenol

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.752482341666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.243441462903576

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.41466739465373

> <JCHEM_PKA_STRONGEST_BASIC>
-4.638499535302283

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
83.00200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1Z)-3-(4-hydroxyphenyl)prop-1-en-1-yl]-2,3-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.8736   -4.7683    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -3.9005    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -2.7303    2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -2.3588    2.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -3.1376    2.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.2141    3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -0.4035    3.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.7154    2.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.1575    2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    1.4403    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    2.2924    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    2.1026    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.3813    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    1.1857   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    1.7113   -2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    1.5412   -3.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    2.4272   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    2.6237   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -1.8850    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -2.2128    1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.6701   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -4.6912    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -5.7954    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -4.5852    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -3.8692    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.9607    4.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.4779    4.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -0.3338    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.9396    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    2.1245    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    3.3473    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.9593    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    0.6220   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    1.0565   -3.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    2.8309   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    3.1816   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -0.6055   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -2.1808   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.8334   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0
  8 19  1  0
 12 13  2  0
 19  3  2  0
 13 14  1  0
  3  4  1  0
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  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.874  -4.768   1.393  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.741  -3.901   1.351  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.915  -2.730   2.050  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.156  -2.359   2.867  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.280  -3.138   2.930  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.108  -1.214   3.650  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.027  -0.404   3.605  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.096  -0.715   2.750  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.277   0.158   2.707  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.299   1.440   2.306  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.145   2.292   1.851  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.803   2.103   0.392  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.657   1.381   0.020  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.345   1.186  -1.327  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.182   1.711  -2.305  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.917   1.541  -3.632  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.321   2.427  -1.958  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.632   2.624  -0.612  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.030  -1.885   1.964  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.086  -2.213   1.147  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.887  -1.670  -0.161  0.00  0.00           C+0
HETATM   22  H   UNK     0      -2.432  -4.691   2.333  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.504  -5.795   1.311  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.525  -4.585   0.533  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.117  -3.869   2.303  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.941  -0.961   4.298  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.071   0.478   4.241  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.212  -0.334   2.972  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.267   1.940   2.293  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.260   2.124   2.473  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.400   3.347   2.018  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.004   0.959   0.782  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.545   0.622  -1.587  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.080   1.056  -3.718  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.966   2.831  -2.733  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.528   3.182  -0.350  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.133  -0.606  -0.174  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.576  -2.181  -0.840  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.868  -1.833  -0.531  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    1                                                       
CONECT    3   19    4    2                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   25                                                       
CONECT    6    4    7   26                                                  
CONECT    7    6    8   27                                                  
CONECT    8   19    7    9                                                  
CONECT    9   10    8   28                                                  
CONECT   10   11    9   29                                                  
CONECT   11   12   10   30   31                                             
CONECT   12   13   11   18                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15   33                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   34                                                       
CONECT   17   15   18   35                                                  
CONECT   18   17   12   36                                                  
CONECT   19    8    3   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   37   38   39                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    5                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   11                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   21                                                            
CONECT   38   21                                                            
CONECT   39   21                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

RDKit          3D

39 40  0  0  0  0  0  0  0  0999 V2000
   -1.8736   -4.7683    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -3.9005    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -2.7303    2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -2.3588    2.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -3.1376    2.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.2141    3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -0.4035    3.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.7154    2.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.1575    2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    1.4403    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    2.2924    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    2.1026    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.3813    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    1.1857   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    1.7113   -2.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    1.5412   -3.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    2.4272   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    2.6237   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -1.8850    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -2.2128    1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -1.6701   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -4.6912    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -5.7954    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -4.5852    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -3.8692    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.9607    4.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.4779    4.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -0.3338    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.9396    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    2.1245    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    3.3473    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.9593    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    0.6220   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    1.0565   -3.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    2.8309   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    3.1816   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -0.6055   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -2.1808   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.8334   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0
  8 19  1  0
 12 13  2  0
 19  3  2  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
  4  6  2  0
 12 11  1  0
  6  7  1  0
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  3  2  1  0
  4  5  1  0
 10  9  2  0
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  9  8  1  0
  2  1  1  0
 14 33  1  0
 17 35  1  0
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 13 32  1  0
 11 30  1  0
 11 31  1  0
 10 29  1  0
  9 28  1  0
  6 26  1  0
  7 27  1  0
  5 25  1  0
 16 34  1  0
 21 37  1  0
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 21 39  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈O₄

Average Mass

286.3270 Da

Monoisotopic Mass

286.12051 Da

IUPAC Name

4-[(1Z)-3-(4-hydroxyphenyl)prop-1-en-1-yl]-2,3-dimethoxyphenol

Traditional Name

4-[(1Z)-3-(4-hydroxyphenyl)prop-1-en-1-yl]-2,3-dimethoxyphenol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H18O4/c1-20-16-13(8-11-15(19)17(16)21-2)5-3-4-12-6-9-14(18)10-7-12/h3,5-11,18-19H,4H2,1-2H3/b5-3-

InChI Key

UVYHFBPNPIAPBP-HYXAFXHYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Phyllodium pulchellum	JEOL database	Shen, C.-C., et al, J. Nat. Prod. 68, 791 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Cinnamylphenols

Direct Parent

Cinnamylphenols

Alternative Parents

Substituents

Cinnamylphenol
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Ether
Organooxygen compound
Organic oxygen 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	3.54	ALOGPS
logP	3.75	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83 m³·mol⁻¹	ChemAxon
Polarizability	29.79 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

9394946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11219892

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen, C.-C., et al. (2005). Shen, C.-C., et al, J. Nat. Prod. 68, 791 (2005). J. Nat. Prod..

Showing NP-Card for pulchelstyrene A (NP0028186)

MOL for NP0028186 (pulchelstyrene A)

3D MOL for NP0028186 (pulchelstyrene A)

3D SDF for NP0028186 (pulchelstyrene A)

3D-SDF for NP0028186 (pulchelstyrene A)

PDB for NP0028186 (pulchelstyrene A)

3D PDB for NP0028186 (pulchelstyrene A)

SMILES for NP0028186 (pulchelstyrene A)

INCHI for NP0028186 (pulchelstyrene A)

Structure for NP0028186 (pulchelstyrene A)

3D Structure for NP0028186 (pulchelstyrene A)