NP-MRD: Showing NP-Card for 2-(azulen-1-yl)ethyl acetate (NP0273336)

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Record Information

Version

2.0

Created at

2022-09-08 20:20:13 UTC

Updated at

2022-09-08 20:20:13 UTC

NP-MRD ID

NP0273336

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(azulen-1-yl)ethyl acetate

Description

1-Azuleneethanol, acetate belongs to the class of organic compounds known as azulenes. These are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring. 2-(azulen-1-yl)ethyl acetate is found in Matricaria chamomilla. 2-(azulen-1-yl)ethyl acetate was first documented in 2021 (PMID: 34205007). Based on a literature review very few articles have been published on 1-Azuleneethanol, acetate (PMID: 35502174).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.0877    1.4077   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.3768   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    0.6479    0.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728   -0.8576   -0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.8651    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -1.6387    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   -1.3960    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -2.3721    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -1.8592    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -0.5199    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    0.3808   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    1.6728   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    2.4161   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    2.1372   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    1.0021    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.2376    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    2.3655   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    1.5634   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    1.1705   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -2.1066    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -2.8156   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -0.7091    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -2.4802    2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.4092    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -2.4088    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    0.0181   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    2.1888   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    3.3474   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    2.8849   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.0956    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv1652309082222202D          

 16 17  0  0  0  0            999 V2000
    2.4337   -1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -0.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -1.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916   -1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117   -1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6101   -1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788   -2.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6154   -3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8949   -2.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597   -1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273336

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCCC1=CC=C2C=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O2/c1-11(15)16-10-9-13-8-7-12-5-3-2-4-6-14(12)13/h2-8H,9-10H2,1H3

> <INCHI_KEY>
OQHFEANZFBAIMT-UHFFFAOYSA-N

> <FORMULA>
C14H14O2

> <MOLECULAR_WEIGHT>
214.264

> <EXACT_MASS>
214.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.938497734154105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(azulen-1-yl)ethyl acetate

> <JCHEM_LOGP>
2.9251594206666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.994529481890128

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.23060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(azulen-1-yl)ethyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.543  -3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.877  -2.843   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.877  -1.303   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.210  -3.613   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.544  -2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.878  -3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.211  -2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.372  -1.311   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.879  -0.991   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.649  -2.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.186  -2.417   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.072  -3.676   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.640  -5.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.215  -5.738   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.870  -4.988   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.618  -3.469   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    7   10                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

View in JSmol

Synonyms

Value	Source
1-Azuleneethanol, acetic acid	Generator
1-Azulenethanol acetate	MeSH

Chemical Formula

C₁₄H₁₄O₂

Average Mass

214.2640 Da

Monoisotopic Mass

214.09938 Da

IUPAC Name

2-(azulen-1-yl)ethyl acetate

Traditional Name

2-(azulen-1-yl)ethyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCCC1=CC=C2C=CC=CC=C12

InChI Identifier

InChI=1S/C14H14O2/c1-11(15)16-10-9-13-8-7-12-5-3-2-4-6-14(12)13/h2-8H,9-10H2,1H3

InChI Key

OQHFEANZFBAIMT-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Matricaria chamomilla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azulenes. These are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Olefins

Direct Parent

Azulenes

Alternative Parents

Substituents

Azulene
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.93	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	63.23 m³·mol⁻¹	ChemAxon
Polarizability	23.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

511296

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

588184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Alam N, Banu N, Alam NU, Ruman U, Khan Z, Ibn Aziz MA, Barua N, Chy FJ, Jahan A, Juthy TS, Nassan MA, El-Bahy SM, Abdel-Rahman Mohamed A, Sayeed MA, Emran TB: Deciphering the Pharmacological Potentials of Methanol Extract of Sterculia foetida Seeds Using Experimental and Computational Approaches. Evid Based Complement Alternat Med. 2022 Apr 23;2022:3403086. doi: 10.1155/2022/3403086. eCollection 2022. [PubMed:35502174 ]
Alam N, Banu N, Aziz MA, Barua N, Ruman U, Jahan I, Chy FJ, Denath S, Paul A, Chy MNU, Sayeed MA, Emran TB, Simal-Gandara J: Chemical Profiling, Pharmacological Insights and In Silico Studies of Methanol Seed Extract of Sterculia foetida. Plants (Basel). 2021 Jun 3;10(6):1135. doi: 10.3390/plants10061135. [PubMed:34205007 ]
LOTUS database [Link]

Showing NP-Card for 2-(azulen-1-yl)ethyl acetate (NP0273336)

MOL for NP0273336 (2-(azulen-1-yl)ethyl acetate)

3D MOL for NP0273336 (2-(azulen-1-yl)ethyl acetate)

3D SDF for NP0273336 (2-(azulen-1-yl)ethyl acetate)

3D-SDF for NP0273336 (2-(azulen-1-yl)ethyl acetate)

PDB for NP0273336 (2-(azulen-1-yl)ethyl acetate)

3D PDB for NP0273336 (2-(azulen-1-yl)ethyl acetate)

SMILES for NP0273336 (2-(azulen-1-yl)ethyl acetate)

INCHI for NP0273336 (2-(azulen-1-yl)ethyl acetate)

Structure for NP0273336 (2-(azulen-1-yl)ethyl acetate)

3D Structure for NP0273336 (2-(azulen-1-yl)ethyl acetate)