NP-MRD: Showing NP-Card for Terrestrol E (NP0007477)

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Record Information

Version

2.0

Created at

2020-12-09 04:20:59 UTC

Updated at

2021-07-15 16:57:42 UTC

NP-MRD ID

NP0007477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Terrestrol E

Provided By

NPAtlas

Description

Terrestrol E is found in Penicillium solitum and Penicillium terrestre. Based on a literature review very few articles have been published on Terrestrol E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118403D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118403D          

 33 34  0  0  0  0            999 V2000
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   -3.3414   -0.5059    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0007477

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O5/c15-7-9-6-12(2-4-13(9)17)19-8-10-5-11(16)1-3-14(10)18/h1-6,15-18H,7-8H2

> <INCHI_KEY>
ZFWUTOCTSAZAKK-UHFFFAOYSA-N

> <FORMULA>
C14H14O5

> <MOLECULAR_WEIGHT>
262.261

> <EXACT_MASS>
262.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.076459328594197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-hydroxy-3-(hydroxymethyl)phenoxy]methyl}benzene-1,4-diol

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.8620019353333332

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.306131807499142

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.322324226281799

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9618095037584258

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
69.8924

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terrestrol E

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 33 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18  3  1  0
 14  8  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 19 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      -3.469  -2.808   0.995  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.242  -1.657   0.873  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.341  -0.506   0.541  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.976  -0.715   0.409  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.123   0.325   0.105  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.249   0.133  -0.031  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.154   1.145  -0.337  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.517   0.550  -0.394  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.741  -0.788  -0.168  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.978  -1.373  -0.212  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.197  -2.724   0.018  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.056  -0.563  -0.501  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.884   0.792  -0.737  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.619   1.329  -0.681  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.461   2.691  -0.920  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.691   1.570  -0.061  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.061   1.788   0.070  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.905   0.743   0.374  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.281   0.913   0.514  0.00  0.00           O+0
HETATM   20  H   UNK     0      -3.837  -3.501   0.382  0.00  0.00           H+0
HETATM   21  H   UNK     0      -4.758  -1.482   1.851  0.00  0.00           H+0
HETATM   22  H   UNK     0      -5.007  -1.786   0.080  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.547  -1.708   0.545  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.877   1.549  -1.344  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.123   1.994   0.376  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.889  -1.412   0.057  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.485  -3.384   0.232  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.050  -1.000  -0.543  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.767   1.383  -0.960  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.581   3.165  -0.900  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.017   2.406  -0.304  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.470   2.781  -0.068  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.903   0.151   0.737  0.00  0.00           H+0
CONECT    1    2   20                                                       
CONECT    2    1    3   21   22                                             
CONECT    3    2    4   18                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24   25                                             
CONECT    8    7    9   14                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   27                                                       
CONECT   12   10   13   28                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15    8                                                  
CONECT   15   14   30                                                       
CONECT   16    5   17   31                                                  
CONECT   17   16   18   32                                                  
CONECT   18   17   19    3                                                  
CONECT   19   18   33                                                       
CONECT   20    1                                                            
CONECT   21    2                                                            
CONECT   22    2                                                            
CONECT   23    4                                                            
CONECT   24    7                                                            
CONECT   25    7                                                            
CONECT   26    9                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   19                                                            
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
   -3.4691   -2.8075    0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -1.6570    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -0.5059    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757   -0.7147    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    0.3246    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489    0.1329   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    1.1451   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    0.5495   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -0.7883   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785   -1.3729   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -2.7243    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562   -0.5630   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    0.7919   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.3291   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    2.6911   -0.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    1.5702   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    1.7878    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    0.7425    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809    0.9126    0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -3.5009    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582   -1.4819    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073   -1.7863    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -1.7084    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774    1.5491   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    1.9944    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -1.4115    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -3.3837    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -1.0004   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    1.3831   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    3.1649   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    2.4060   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    2.7807   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9030    0.1512    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18  3  1  0
 14  8  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 19 33  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₄H₁₄O₅

Average Mass

262.2610 Da

Monoisotopic Mass

262.08412 Da

IUPAC Name

2-{[4-hydroxy-3-(hydroxymethyl)phenoxy]methyl}benzene-1,4-diol

Traditional Name

terrestrol E

CAS Registry Number

Not Available

SMILES

OCC1=C(O)C=CC(OCC2=C(O)C=CC(O)=C2)=C1

InChI Identifier

InChI=1S/C14H14O5/c15-7-9-6-12(2-4-13(9)17)19-8-10-5-11(16)1-3-14(10)18/h1-6,15-18H,7-8H2

InChI Key

ZFWUTOCTSAZAKK-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
Penicillium solitum	LOTUS Database	35616633
Penicillium terrestre	NPAtlas	18163588

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

4-alkoxyphenol
Benzyl alcohol
Hydroquinone
Phenol ether
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Ether
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.16	ALOGPS
logP	1.86	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.89 m³·mol⁻¹	ChemAxon
Polarizability	27.08 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

NPA006468

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00040468

Chemspider ID

23314346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24770505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Terrestrol E (NP0007477)

MOL for NP0007477 (Terrestrol E)

3D MOL for NP0007477 (Terrestrol E)

3D SDF for NP0007477 (Terrestrol E)

3D-SDF for NP0007477 (Terrestrol E)

PDB for NP0007477 (Terrestrol E)

3D PDB for NP0007477 (Terrestrol E)

SMILES for NP0007477 (Terrestrol E)

INCHI for NP0007477 (Terrestrol E)

Structure for NP0007477 (Terrestrol E)

3D Structure for NP0007477 (Terrestrol E)