NP-MRD: Showing NP-Card for β-aromadendrene (NP0241136)

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Record Information

Version

1.0

Created at

2022-09-07 01:07:47 UTC

Updated at

2022-09-07 01:07:48 UTC

NP-MRD ID

NP0241136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

β-aromadendrene

Description

Beta-aromadendrene belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. Thus, Beta-aromadendrene is considered to be an isoprenoid. β-aromadendrene is found in Gossypium hirsutum. Based on a literature review very few articles have been published on Beta-aromadendrene.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072203072D          

 15 17  0  0  1  0            999 V2000
    2.0737    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    0.2556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6609   -0.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8404   -0.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3957    0.4480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5974    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5251   -1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596   -0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
  6 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@H]2[C@H]1[C@@H]1[C@H](CCC2=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12+,13+,14+/m1/s1

> <INCHI_KEY>
ITYNGVSTWVVPIC-DGTMBMJNSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.923593280598965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aS,4aS,7R,7aS,7bR)-1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulene

> <JCHEM_LOGP>
4.1460638329999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
64.69539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1aS,4aS,7R,7aS,7bR)-1,1,7-trimethyl-4-methylidene-octahydro-1aH-cyclopropa[e]azulene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       3.871   3.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.969   2.294   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.418   2.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.729   2.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.914   0.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.834  -0.621   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.302  -0.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.472   0.836   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.982   0.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.891  -1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.325  -1.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.713  -3.141   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.325  -1.007   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.604  -2.521   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.843  -1.262   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11                                                            
CONECT   13    6    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

View in JSmol

Synonyms

Value	Source
b-Aromadendrene	Generator
Β-aromadendrene	Generator

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@H]2[C@H]1[C@@H]1[C@H](CCC2=C)C1(C)C

InChI Identifier

InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12+,13+,14+/m1/s1

InChI Key

ITYNGVSTWVVPIC-DGTMBMJNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gossypium hirsutum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

5,10-cycloaromadendrane sesquiterpenoids

Alternative Parents

Substituents

5,10-cycloaromadendrane sesquiterpenoid
Guaiane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Aromadendrane sesquiterpenoids (LMPR0103430002 )

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

24846710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42608157

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for β-aromadendrene (NP0241136)

MOL for NP0241136 (β-aromadendrene)

3D MOL for NP0241136 (β-aromadendrene)

3D SDF for NP0241136 (β-aromadendrene)

3D-SDF for NP0241136 (β-aromadendrene)

PDB for NP0241136 (β-aromadendrene)

3D PDB for NP0241136 (β-aromadendrene)

SMILES for NP0241136 (β-aromadendrene)

INCHI for NP0241136 (β-aromadendrene)

Structure for NP0241136 (β-aromadendrene)

3D Structure for NP0241136 (β-aromadendrene)