NP-MRD: Showing NP-Card for 7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate (NP0221100)

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Record Information

Version

2.0

Created at

2022-09-05 22:35:13 UTC

Updated at

2022-09-05 22:35:14 UTC

NP-MRD ID

NP0221100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate

Description

7-Chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate is found in Cylindrospermum stagnale. Based on a literature review very few articles have been published on 7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062200352D          

 25 25  0  0  0  0            999 V2000
    2.1852   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -5.7299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282   -7.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -8.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208   -7.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190   -6.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -5.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153   -8.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5079   -7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1024   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950   -8.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042   -9.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1116   -9.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134  -10.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -8.9333    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221100

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(Cl)CCCCC(C)C(OC(C)=O)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31ClO4/c1-4-5-9-17(21)10-7-6-8-14(2)20(25-15(3)22)16-11-18(23)13-19(24)12-16/h11-14,17,20,23-24H,4-10H2,1-3H3

> <INCHI_KEY>
MONOMZXDURAAAV-UHFFFAOYSA-N

> <FORMULA>
C20H31ClO4

> <MOLECULAR_WEIGHT>
370.91

> <EXACT_MASS>
370.1910872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.13018050663568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate

> <JCHEM_LOGP>
5.8683837106666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.553722859690772

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.091417146628148

> <JCHEM_PKA_STRONGEST_BASIC>
-5.67751421319639

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
100.9301

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.079 -10.909   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.189 -11.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.778 -12.618   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.258 -12.191   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       9.628 -10.696   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0      10.367 -13.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.847 -12.831   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.957 -13.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.436 -13.472   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.546 -14.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.176 -16.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.025 -14.113   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.395 -12.618   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.286 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.806 -11.977   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.656 -10.055   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.135 -15.181   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.615 -14.753   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.724 -15.821   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.204 -15.394   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.355 -17.316   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.875 -17.743   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.505 -19.238   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.765 -16.675   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Value	Source
7-Chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetic acid	Generator

Chemical Formula

C₂₀H₃₁ClO₄

Average Mass

370.9100 Da

Monoisotopic Mass

370.19109 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC(Cl)CCCCC(C)C(OC(C)=O)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C20H31ClO4/c1-4-5-9-17(21)10-7-6-8-14(2)20(25-15(3)22)16-11-18(23)13-19(24)12-16/h11-14,17,20,23-24H,4-10H2,1-3H3

InChI Key

MONOMZXDURAAAV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cylindrospermum stagnale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Phenylpropane
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163006239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate (NP0221100)

MOL for NP0221100 (7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate)

3D MOL for NP0221100 (7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate)

3D SDF for NP0221100 (7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate)

3D-SDF for NP0221100 (7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate)

PDB for NP0221100 (7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate)

3D PDB for NP0221100 (7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate)

SMILES for NP0221100 (7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate)

INCHI for NP0221100 (7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate)

Structure for NP0221100 (7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate)

3D Structure for NP0221100 (7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate)