NP-MRD: Showing NP-Card for Ilanepyrrolal (NP0011611)

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Record Information

Version

2.0

Created at

2021-01-05 21:14:26 UTC

Updated at

2021-07-15 17:09:26 UTC

NP-MRD ID

NP0011611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ilanepyrrolal

Provided By

NPAtlas

Description

5-{[2-(4-Hydroxyphenyl)ethoxy]methyl}-1H-pyrrole-2-carbaldehyde belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. Ilanepyrrolal is found in Annulohypoxylon ilanense. Ilanepyrrolal was first documented in 2013 (PMID: 23495165). Based on a literature review very few articles have been published on 5-{[2-(4-hydroxyphenyl)ethoxy]methyl}-1H-pyrrole-2-carbaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116573D          

 33 34  0  0  0  0            999 V2000
   -4.9592    1.1532   -2.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    1.5660   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.7972   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    1.1840    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.1964    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -0.8107    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -2.1129    0.5315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7659   -2.1179    1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.2241    1.2188 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9521   -1.4238   -0.1248 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0386   -0.3860   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    0.8495   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    1.7295   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    1.4148   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    2.3077   -0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    0.1759    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.7097    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -0.4228   -0.6271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    2.5379   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    2.1508    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.2229    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -2.3668   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -2.8477    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -0.1650    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.4476    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -1.2198   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -2.4426   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.0991   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    2.7000   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    2.3635   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -0.0889    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -1.6764    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -0.9856   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18  3  1  0  0  0  0
 17 11  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END

     RDKit          3D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.9592    1.1532   -2.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    1.5660   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.7972   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    1.1840    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.1964    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -0.8107    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -2.1129    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -2.1179    1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.2241    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -1.4238   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -0.3860   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    0.8495   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    1.7295   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    1.4148   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    2.3077   -0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    0.1759    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.7097    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -0.4228   -0.6271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    2.5379   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    2.1508    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.2229    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -2.3668   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -2.8477    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -0.1650    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.4476    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -1.2198   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -2.4426   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.0991   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    2.7000   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    2.3635   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -0.0889    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -1.6764    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -0.9856   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18  3  1  0
 17 11  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END


  Mrv1652306242116573D          

 33 34  0  0  0  0            999 V2000
   -4.9592    1.1532   -2.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    1.5660   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.7972   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    1.1840    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.1964    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -0.8107    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -2.1129    0.5315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7659   -2.1179    1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.2241    1.2188 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9521   -1.4238   -0.1248 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0386   -0.3860   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    0.8495   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    1.7295   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    1.4148   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    2.3077   -0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    0.1759    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.7097    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -0.4228   -0.6271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    2.5379   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    2.1508    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.2229    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -2.3668   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -2.8477    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -0.1650    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.4476    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -1.2198   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -2.4426   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.0991   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    2.7000   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    2.3635   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -0.0889    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -1.6764    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -0.9856   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18  3  1  0  0  0  0
 17 11  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])OC([H])([H])C1=C([H])C([H])=C(N1[H])C([H])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO3/c16-9-12-3-4-13(15-12)10-18-8-7-11-1-5-14(17)6-2-11/h1-6,9,15,17H,7-8,10H2

> <INCHI_KEY>
SHFGSMGOMKVCFE-UHFFFAOYSA-N

> <FORMULA>
C14H15NO3

> <MOLECULAR_WEIGHT>
245.278

> <EXACT_MASS>
245.105193347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.969597315948988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[2-(4-hydroxyphenyl)ethoxy]methyl}-1H-pyrrole-2-carbaldehyde

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.1909802576666673

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.149078425880425

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.202237830132185

> <JCHEM_PKA_STRONGEST_BASIC>
-4.165125819286279

> <JCHEM_POLAR_SURFACE_AREA>
62.32

> <JCHEM_REFRACTIVITY>
70.07140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[2-(4-hydroxyphenyl)ethoxy]methyl}-1H-pyrrole-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.9592    1.1532   -2.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    1.5660   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.7972   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    1.1840    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.1964    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -0.8107    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -2.1129    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -2.1179    1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.2241    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -1.4238   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -0.3860   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    0.8495   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    1.7295   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    1.4148   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    2.3077   -0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    0.1759    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.7097    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -0.4228   -0.6271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    2.5379   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    2.1508    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.2229    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -2.3668   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -2.8477    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -0.1650    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.4476    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -1.2198   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -2.4426   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.0991   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    2.7000   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    2.3635   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -0.0889    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -1.6764    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -0.9856   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18  3  1  0
 17 11  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  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  O   UNK     0      -4.959   1.153  -2.445  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.612   1.566  -1.313  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.768   0.797  -0.411  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.348   1.184   0.841  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.564   0.196   1.395  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.509  -0.811   0.455  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.794  -2.113   0.532  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.766  -2.118   1.438  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.240  -1.224   1.219  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.952  -1.424  -0.125  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.039  -0.386  -0.240  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.803   0.850  -0.806  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.875   1.730  -0.862  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.127   1.415  -0.383  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.167   2.308  -0.452  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.355   0.176   0.183  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.290  -0.710   0.243  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.245  -0.423  -0.627  0.00  0.00           N+0
HETATM   19  H   UNK     0      -4.963   2.538  -1.009  0.00  0.00           H+0
HETATM   20  H   UNK     0      -3.625   2.151   1.289  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.104   0.223   2.358  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.385  -2.367  -0.470  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.573  -2.848   0.847  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.007  -0.165   1.334  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.035  -1.448   1.990  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.210  -1.220  -0.920  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.357  -2.443  -0.137  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.823   1.099  -1.183  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.682   2.700  -1.309  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.802   2.364  -1.239  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.342  -0.089   0.567  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.490  -1.676   0.690  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.378  -0.986  -1.482  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8   22   23                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   24   25                                             
CONECT   10    9   11   26   27                                             
CONECT   11   10   12   17                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   30                                                       
CONECT   16   14   17   31                                                  
CONECT   17   16   11   32                                                  
CONECT   18    6    3   33                                                  
CONECT   19    2                                                            
CONECT   20    4                                                            
CONECT   21    5                                                            
CONECT   22    7                                                            
CONECT   23    7                                                            
CONECT   24    9                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   10                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

RDKit          3D

33 34  0  0  0  0  0  0  0  0999 V2000
   -4.9592    1.1532   -2.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    1.5660   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.7972   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    1.1840    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.1964    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -0.8107    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -2.1129    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -2.1179    1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.2241    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -1.4238   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -0.3860   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    0.8495   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    1.7295   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    1.4148   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    2.3077   -0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    0.1759    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.7097    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -0.4228   -0.6271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626    2.5379   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    2.1508    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.2229    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -2.3668   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -2.8477    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -0.1650    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.4476    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -1.2198   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -2.4426   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.0991   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    2.7000   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    2.3635   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -0.0889    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -1.6764    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -0.9856   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18  3  1  0
 17 11  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-((2-(4-Hydroxyphenyl)ethoxy)methyl)-1H-pyrrole-2-carbaldehyde	MeSH

Chemical Formula

C₁₄H₁₅NO₃

Average Mass

245.2780 Da

Monoisotopic Mass

245.10519 Da

IUPAC Name

5-{[2-(4-hydroxyphenyl)ethoxy]methyl}-1H-pyrrole-2-carbaldehyde

Traditional Name

5-{[2-(4-hydroxyphenyl)ethoxy]methyl}-1H-pyrrole-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CCOCC2=CC=C(N2)C=O)C=C1

InChI Identifier

InChI=1S/C14H15NO3/c16-9-12-3-4-13(15-12)10-18-8-7-11-1-5-14(17)6-2-11/h1-6,9,15,17H,7-8,10H2

InChI Key

SHFGSMGOMKVCFE-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Annulohypoxylon ilanense	NPAtlas	23495165

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Tyrosols and derivatives

Direct Parent

Tyrosols and derivatives

Alternative Parents

Substituents

Tyrosol derivative
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Monocyclic benzene moiety
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.16	ALOGPS
logP	2.19	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	10.2	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	70.07 m³·mol⁻¹	ChemAxon
Polarizability	25.97 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

NPAtlas ID

NPA001138

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583407

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu MD, Cheng MJ, Chen IS, Su YS, Hsieh SY, Chang HS, Chang CW, Yuan GF: Phytochemical investigation of Annulohypoxylon ilanense, an endophytic fungus derived from Cinnamomum species. Chem Biodivers. 2013 Mar;10(3):493-505. doi: 10.1002/cbdv.201200418. [PubMed:23495165 ]

Showing NP-Card for Ilanepyrrolal (NP0011611)

MOL for NP0011611 (Ilanepyrrolal)

3D MOL for NP0011611 (Ilanepyrrolal)

3D SDF for NP0011611 (Ilanepyrrolal)

3D-SDF for NP0011611 (Ilanepyrrolal)

PDB for NP0011611 (Ilanepyrrolal)

3D PDB for NP0011611 (Ilanepyrrolal)

SMILES for NP0011611 (Ilanepyrrolal)

INCHI for NP0011611 (Ilanepyrrolal)

Structure for NP0011611 (Ilanepyrrolal)

3D Structure for NP0011611 (Ilanepyrrolal)