NP-MRD: Showing NP-Card for 1-formylneogrifolin (NP0004100)

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Record Information

Version

1.0

Created at

2020-12-09 01:35:35 UTC

Updated at

2021-07-15 16:48:14 UTC

NP-MRD ID

NP0004100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-formylneogrifolin

Provided By

NPAtlas

Description

4,6-Dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 1-formylneogrifolin is found in Albatrellus ovinus. It was first documented in 1999 (PMID: 10217528). Based on a literature review very few articles have been published on 4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde (PMID: 11909630).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118043D          

 58 58  0  0  0  0            999 V2000
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    7.8847    0.4322    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118043D          

 58 58  0  0  0  0            999 V2000
    7.7310   -1.0420    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8847    0.4322    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1826    1.5886    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955    1.6906   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782    0.2303    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684    2.2716   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423   -0.5092   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    0.8750   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.6079    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    2.1231    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -1.5563    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -1.4840    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -1.5305   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    2.1834   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.6910   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.7702   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.5659    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    1.8765    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -1.8559   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.8998    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -1.7956    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    1.7299   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011    0.2241   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -1.2112   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    2.0822    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001    1.5715    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6784    0.9106    2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4550   -1.8776   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2096   -2.5701   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306   -1.4196   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9647   -1.2843   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 16  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004100

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C(=C1C([H])=O)C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-19(5)21(15-24)23(26)14-22(20)25/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+

> <INCHI_KEY>
OYFBMJVJPUPJQG-VZRGJMDUSA-N

> <FORMULA>
C23H32O3

> <MOLECULAR_WEIGHT>
356.506

> <EXACT_MASS>
356.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.98472157399752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
7.290034456

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.21670469255241

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.340359998309563

> <JCHEM_PKA_STRONGEST_BASIC>
-5.699018792888796

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
113.49299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    7.7310   -1.0420    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8847    0.4322    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935    1.0302    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602    1.1976   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    0.5805   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    1.0196    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    0.3534    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.1183    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    1.1014   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.3954   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    0.7713    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    0.0276   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -1.4411   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    0.6485   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.1398   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342    0.0373   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    0.8237    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    1.5059    1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934    0.9369    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    0.2737    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5387    0.3668    2.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2734   -0.5166    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4764   -1.2491   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5357   -1.1505    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0909   -0.6347   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614   -1.5004   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320   -1.3942    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883   -1.5626    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568   -1.3689   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826    1.5886    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955    1.6906   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782    0.2303    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684    2.2716   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423   -0.5092   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    0.8750   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.6079    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    2.1231    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -1.5563    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -1.4840    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -1.5305   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    2.1834   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.6910   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.7702   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.5659    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    1.8765    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -1.8559   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.8998    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -1.7956    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    1.7299   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011    0.2241   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -1.2112   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    2.0822    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001    1.5715    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6784    0.9106    2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4550   -1.8776   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2096   -2.5701   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306   -1.4196   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9647   -1.2843   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  2  0
 25 26  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 23 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.731  -1.042   0.200  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.885   0.432   0.205  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.194   1.030   0.540  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.860   1.198  -0.086  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.554   0.581  -0.419  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.470   1.020   0.555  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.193   0.353   0.150  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.130  -1.118   0.125  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.139   1.101  -0.182  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.889   0.395  -0.579  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.236   0.771   0.363  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.451   0.028  -0.089  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.433  -1.441  -0.119  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.561   0.649  -0.467  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.716  -0.140  -0.899  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.934   0.037  -0.075  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.001   0.824   1.044  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.860   1.506   1.446  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.193   0.937   1.767  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.342   0.274   1.396  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.539   0.367   2.093  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.273  -0.517   0.271  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.476  -1.249  -0.169  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.536  -1.151   0.471  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.091  -0.635  -0.454  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.061  -1.500  -1.660  0.00  0.00           C+0
HETATM   27  H   UNK     0       6.932  -1.394   0.885  0.00  0.00           H+0
HETATM   28  H   UNK     0       8.688  -1.563   0.441  0.00  0.00           H+0
HETATM   29  H   UNK     0       7.457  -1.369  -0.829  0.00  0.00           H+0
HETATM   30  H   UNK     0       9.183   1.589   1.499  0.00  0.00           H+0
HETATM   31  H   UNK     0       9.495   1.691  -0.293  0.00  0.00           H+0
HETATM   32  H   UNK     0       9.978   0.230   0.604  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.968   2.272  -0.083  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.642  -0.509  -0.423  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.232   0.875  -1.450  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.741   0.608   1.554  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.366   2.123   0.567  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.066  -1.556   0.523  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.257  -1.484   0.740  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.008  -1.531  -0.897  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.195   2.183  -0.162  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.039  -0.691  -0.685  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.619   0.770  -1.608  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.023   0.566   1.405  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.395   1.877   0.231  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.602  -1.856  -1.141  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.153  -1.900   0.589  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.432  -1.796   0.190  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.562   1.730  -0.446  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.001   0.224  -1.932  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.531  -1.211  -0.987  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.916   2.082   2.270  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.200   1.571   2.647  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.678   0.911   2.911  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.455  -1.878  -1.048  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.210  -2.570  -1.340  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.131  -1.420  -2.217  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.965  -1.284  -2.304  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   30   31   32                                             
CONECT    4    2    5   33                                                  
CONECT    5    4    6   34   35                                             
CONECT    6    5    7   36   37                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   38   39   40                                             
CONECT    9    7   10   41                                                  
CONECT   10    9   11   42   43                                             
CONECT   11   10   12   44   45                                             
CONECT   12   11   13   14                                                  
CONECT   13   12   46   47   48                                             
CONECT   14   12   15   49                                                  
CONECT   15   14   16   50   51                                             
CONECT   16   15   17   25                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   52                                                       
CONECT   19   17   20   53                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   54                                                       
CONECT   22   20   23   25                                                  
CONECT   23   22   24   55                                                  
CONECT   24   23                                                            
CONECT   25   22   26   16                                                  
CONECT   26   25   56   57   58                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   21                                                            
CONECT   55   23                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

RDKit          3D

58 58  0  0  0  0  0  0  0  0999 V2000
    7.7310   -1.0420    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8847    0.4322    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935    1.0302    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602    1.1976   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    0.5805   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    1.0196    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    0.3534    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.1183    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    1.1014   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.3954   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    0.7713    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    0.0276   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -1.4411   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    0.6485   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.1398   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342    0.0373   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    0.8237    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    1.5059    1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934    0.9369    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    0.2737    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5387    0.3668    2.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2734   -0.5166    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4764   -1.2491   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5357   -1.1505    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0909   -0.6347   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614   -1.5004   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320   -1.3942    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883   -1.5626    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568   -1.3689   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826    1.5886    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955    1.6906   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782    0.2303    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684    2.2716   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423   -0.5092   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    0.8750   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.6079    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    2.1231    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -1.5563    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -1.4840    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -1.5305   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    2.1834   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.6910   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.7702   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.5659    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    1.8765    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -1.8559   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.8998    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -1.7956    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    1.7299   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011    0.2241   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -1.2112   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    2.0822    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001    1.5715    2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6784    0.9106    2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4550   -1.8776   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2096   -2.5701   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306   -1.4196   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9647   -1.2843   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  2  0
 25 26  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 23 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

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

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₃

Average Mass

356.5060 Da

Monoisotopic Mass

356.23514 Da

IUPAC Name

4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

Traditional Name

4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C=C(O)C(C=O)=C1C

InChI Identifier

InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-19(5)21(15-24)23(26)14-22(20)25/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+

InChI Key

OYFBMJVJPUPJQG-VZRGJMDUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Albatrellus ovinus	NPAtlas	11909630
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
M-cresol
Resorcinol
Aryl-aldehyde
Toluene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Organic oxygen compound
Organooxygen compound
Organic oxide
Aldehyde
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	5.82	ALOGPS
logP	7.29	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.49 m³·mol⁻¹	ChemAxon
Polarizability	43.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013202

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036429

Chemspider ID

4476252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nukata M, Hashimoto T, Yamamoto I, Iwasaki N, Tanaka M, Asakawa Y: Neogrifolin derivatives possessing anti-oxidative activity from the mushroom Albatrellus ovinus. Phytochemistry. 2002 Apr;59(7):731-7. doi: 10.1016/s0031-9422(02)00050-x. [PubMed:11909630 ]
Szallasi A, Biro T, Szabo T, Modarres S, Petersen M, Klusch A, Blumberg PM, Krause JE, Sterner O: A non-pungent triprenyl phenol of fungal origin, scutigeral, stimulates rat dorsal root ganglion neurons via interaction at vanilloid receptors. Br J Pharmacol. 1999 Mar;126(6):1351-8. doi: 10.1038/sj.bjp.0702440. [PubMed:10217528 ]

Showing NP-Card for 1-formylneogrifolin (NP0004100)

MOL for NP0004100 (1-formylneogrifolin)

3D MOL for NP0004100 (1-formylneogrifolin)

3D SDF for NP0004100 (1-formylneogrifolin)

3D-SDF for NP0004100 (1-formylneogrifolin)

PDB for NP0004100 (1-formylneogrifolin)

3D PDB for NP0004100 (1-formylneogrifolin)

SMILES for NP0004100 (1-formylneogrifolin)

INCHI for NP0004100 (1-formylneogrifolin)

Structure for NP0004100 (1-formylneogrifolin)

3D Structure for NP0004100 (1-formylneogrifolin)