NP-MRD: Showing NP-Card for Dihydroazorellolide (NP0074405)

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Record Information

Version

2.0

Created at

2022-04-28 19:35:04 UTC

Updated at

2022-04-28 19:35:04 UTC

NP-MRD ID

NP0074405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dihydroazorellolide

Description

(1R,4R,5R,8R,9S,11R,12S,14S)-4,12-dimethyl-5-(propan-2-yl)-13-oxapentacyclo[10.2.2.0¹,⁹.0⁴,⁸.0⁹,¹¹]Hexadecan-14-ol belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Dihydroazorellolide is found in Azorella cryptantha. Based on a literature review very few articles have been published on (1R,4R,5R,8R,9S,11R,12S,14S)-4,12-dimethyl-5-(propan-2-yl)-13-oxapentacyclo[10.2.2.0¹,⁹.0⁴,⁸.0⁹,¹¹]Hexadecan-14-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282221352D          

 22 26  0  0  1  0            999 V2000
    0.2987   -0.0143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0333    0.7668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5134    1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    0.6901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1541   -0.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7150   -0.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6105   -0.7776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9687    0.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    0.8841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9530    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    0.7558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0360   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600    2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    1.4955    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  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
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
  8 12  1  1  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  7 15  1  6  0  0  0
  6 15  1  1  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  6  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 22  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0074405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1CC[C@H]2[C@@]34C[C@H]3[C@]3(C)CC[C@@]4(CC[C@]12C)[C@@H](O)O3

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-12(2)13-5-6-14-17(13,3)7-9-19-10-8-18(4,22-16(19)21)15-11-20(14,15)19/h12-16,21H,5-11H2,1-4H3/t13-,14-,15+,16+,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
YXISMHSDQDBDPG-CILPQFMPSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.474

> <EXACT_MASS>
304.24023027

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.558  -0.027   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.062   1.431   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.958   2.719   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.486   2.818   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.888   1.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.154  -0.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.201  -1.600   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.873  -1.451   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.541   0.062   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.807   1.650   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.512   3.019   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.770  -2.703   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.945  -0.355   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.109   0.974   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.692  -1.762   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.478   1.411   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.934  -0.060   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.676  -0.949   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.399   2.644   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.929   2.463   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.792   4.060   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.660   2.792   0.000  0.00  0.00           C+0
CONECT    1    2    6   18                                                  
CONECT    2    1    3   16   22                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   14                                             
CONECT    6    5    1    7   15                                             
CONECT    7    6    8   15                                                  
CONECT    8    7    9   12   13                                             
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    8   14                                                       
CONECT   14   13    5                                                       
CONECT   15    7    6                                                       
CONECT   16    2   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17    1                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    2                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₂

Average Mass

304.4740 Da

Monoisotopic Mass

304.24023 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC[C@H]2[C@@]34C[C@H]3[C@]3(C)CC[C@@]4(CC[C@]12C)[C@@H](O)O3

InChI Identifier

InChI=1S/C20H32O2/c1-12(2)13-5-6-14-17(13,3)7-9-19-10-8-18(4,22-16(19)21)15-11-20(14,15)19/h12-16,21H,5-11H2,1-4H3/t13-,14-,15+,16+,17-,18+,19+,20+/m1/s1

InChI Key

YXISMHSDQDBDPG-CILPQFMPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Azorella cryptantha	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Oxane
Hemiacetal
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

162948220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dihydroazorellolide (NP0074405)

MOL for NP0074405 (Dihydroazorellolide)

3D MOL for NP0074405 (Dihydroazorellolide)

3D SDF for NP0074405 (Dihydroazorellolide)

3D-SDF for NP0074405 (Dihydroazorellolide)

PDB for NP0074405 (Dihydroazorellolide)

3D PDB for NP0074405 (Dihydroazorellolide)

SMILES for NP0074405 (Dihydroazorellolide)

INCHI for NP0074405 (Dihydroazorellolide)

Structure for NP0074405 (Dihydroazorellolide)

3D Structure for NP0074405 (Dihydroazorellolide)