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Showing NP-Card for (4as,8s,8ar)-8-isopropyl-4a-methyl-5-oxo-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde (NP0251638)

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Record Information
Version2.0
Created at2022-09-07 14:53:29 UTC
Updated at2022-09-07 14:53:29 UTC
NP-MRD IDNP0251638
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4as,8s,8ar)-8-isopropyl-4a-methyl-5-oxo-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde
DescriptionCosmosaldehyde belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. (4as,8s,8ar)-8-isopropyl-4a-methyl-5-oxo-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde is found in Cosmos sulphureus. Based on a literature review very few articles have been published on Cosmosaldehyde.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0251638 ((4as,8s,8ar)-8-isopropyl-4a-methyl-5-oxo-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde)


  Mrv1652309072216532D          

 17 18  0  0  1  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  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
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 16  1  1  0  0  0
  4 17  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
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3D MOL for NP0251638 ((4as,8s,8ar)-8-isopropyl-4a-methyl-5-oxo-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde)

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3D SDF for NP0251638 ((4as,8s,8ar)-8-isopropyl-4a-methyl-5-oxo-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde)

  Mrv1652309072216532D          

 17 18  0  0  1  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  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
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 16  1  1  0  0  0
  4 17  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1CCC(=O)[C@@]2(C)CCC(C=O)=C[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-10(2)12-4-5-14(17)15(3)7-6-11(9-16)8-13(12)15/h8-10,12-13H,4-7H2,1-3H3/t12-,13-,15-/m0/s1

> <INCHI_KEY>
VKUYCCPIQATDME-YDHLFZDLSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.841857734092336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,8S,8aR)-4a-methyl-5-oxo-8-(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde

> <JCHEM_LOGP>
3.2327481880000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.98963344555434

> <JCHEM_PKA_STRONGEST_BASIC>
-4.510255365951715

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
69.15989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,8S,8aR)-8-isopropyl-4a-methyl-5-oxo-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0251638 ((4as,8s,8ar)-8-isopropyl-4a-methyl-5-oxo-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde)
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PDB for NP0251638 ((4as,8s,8ar)-8-isopropyl-4a-methyl-5-oxo-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde)
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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   17                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16    4    9                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

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3D PDB for NP0251638 ((4as,8s,8ar)-8-isopropyl-4a-methyl-5-oxo-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde)
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SMILES for NP0251638 ((4as,8s,8ar)-8-isopropyl-4a-methyl-5-oxo-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde)
CC(C)[C@@H]1CCC(=O)[C@@]2(C)CCC(C=O)=C[C@@H]12
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INCHI for NP0251638 ((4as,8s,8ar)-8-isopropyl-4a-methyl-5-oxo-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde)
InChI=1S/C15H22O2/c1-10(2)12-4-5-14(17)15(3)7-6-11(9-16)8-13(12)15/h8-10,12-13H,4-7H2,1-3H3/t12-,13-,15-/m0/s1
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SynonymsNot Available
Chemical FormulaC15H22O2
Average Mass234.3390 Da
Monoisotopic Mass234.16198 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H]1CCC(=O)[C@@]2(C)CCC(C=O)=C[C@@H]12
InChI Identifier
InChI=1S/C15H22O2/c1-10(2)12-4-5-14(17)15(3)7-6-11(9-16)8-13(12)15/h8-10,12-13H,4-7H2,1-3H3/t12-,13-,15-/m0/s1
InChI KeyVKUYCCPIQATDME-YDHLFZDLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cosmos sulphureusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentKetones  
Alternative Parents
Substituents
  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aldehyde
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28287441  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101505263  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]