NP-MRD: Showing NP-Card for (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene (NP0336054)

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Record Information

Version

2.0

Created at

2024-09-11 04:31:43 UTC

Updated at

2024-09-11 04:31:43 UTC

NP-MRD ID

NP0336054

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene

Description

(4Alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene is also known as (4α,5β,6α,7α,10α)-1-aromadendrene. Based on a literature review very few articles have been published on (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307032D          

 15 17  0  0  0  0            999 V2000
    3.8892    1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC=C2C1C1C(CCC2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,9-10,12-14H,5-6,8H2,1-4H3

> <INCHI_KEY>
KDDAGEWDPAMROQ-UHFFFAOYNA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.922323386680297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,6H,7H,7aH,7bH-cyclopropa[e]azulene

> <JCHEM_LOGP>
4.0881301626666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
65.7679

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,1,4,7-tetramethyl-1aH,2H,3H,4H,6H,7H,7aH,7bH-cyclopropa[e]azulene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       7.260   3.641   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.417  -2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.273  -0.593   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.928  -2.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.240  -0.823   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.713   3.081   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.149   0.715   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.402   2.273   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.162   2.561   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.806  -1.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.659   1.103   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.217   0.744   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.829  -0.194   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.297  -0.354   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.806  -0.740   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    7   10                                                       
CONECT    6    8    9                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    1    6   11                                                  
CONECT   10    2    5   13                                                  
CONECT   11    7    9   13                                                  
CONECT   12    8   14   15                                                  
CONECT   13   10   11   14                                                  
CONECT   14   12   13   15                                                  
CONECT   15    3    4   12   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

View in JSmol

Synonyms

Value	Source
(4a,5b,6a,7a,10a)-1-Aromadendrene	Generator
(4Α,5β,6α,7α,10α)-1-aromadendrene	Generator

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,6H,7H,7aH,7bH-cyclopropa[e]azulene

Traditional Name

1,1,4,7-tetramethyl-1aH,2H,3H,4H,6H,7H,7aH,7bH-cyclopropa[e]azulene

CAS Registry Number

Not Available

SMILES

CC1CC=C2C1C1C(CCC2C)C1(C)C

InChI Identifier

InChI=1/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,9-10,12-14H,5-6,8H2,1-4H3

InChI Key

KDDAGEWDPAMROQ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Polycyclic hydrocarbons

Sub Class

Not Available

Direct Parent

Polycyclic hydrocarbons

Alternative Parents

Substituents

Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	4.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.77 m³·mol⁻¹	ChemAxon
Polarizability	25.92 Å³	ChemAxon
Number of Rings	3	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene (NP0336054)

MOL for NP0336054 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

3D MOL for NP0336054 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

3D SDF for NP0336054 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

3D-SDF for NP0336054 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

PDB for NP0336054 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

3D PDB for NP0336054 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

SMILES for NP0336054 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

INCHI for NP0336054 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

Structure for NP0336054 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

3D Structure for NP0336054 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)