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Showing NP-Card for 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene (NP0048570)

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Record Information
Version2.0
Created at2022-03-17 20:58:32 UTC
Updated at2022-03-17 20:58:32 UTC
NP-MRD IDNP0048570
Secondary Accession NumbersNone
Natural Product Identification
Common Name5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene
Description5,7Alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene, also known as 2,2,6,7-tetramethylbicyclo[4.3.0]Nona-1(9),4,7-triene, belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 5,7Alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene is possibly neutral. Outside of the human body, 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene has been detected, but not quantified in, fruits and quinces. This could make 5,7alpha-dihydro-1,4,4,7a-tetramethyl-4H-indene a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048570 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)


  Mrv0541 05061309162D          

 13 14  0  0  0  0            999 V2000
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for NP0048570 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)

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3D SDF for NP0048570 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)

  Mrv0541 05061309162D          

 13 14  0  0  0  0            999 V2000
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C2C1(C)C=CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3

> <INCHI_KEY>
XOFDOXJFXCEFDE-UHFFFAOYSA-N

> <FORMULA>
C13H18

> <MOLECULAR_WEIGHT>
174.282

> <EXACT_MASS>
174.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.519201518629462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3a,7,7-tetramethyl-6,7-dihydro-3aH-indene

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
3.223344758333334

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.36600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,4,7a-tetramethyl-5H-indene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048570 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)
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PDB for NP0048570 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.914   5.562   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.934   5.562   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    8    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8    5   12                                                       
CONECT    9    5   13                                                       
CONECT   10    1    6   13                                                  
CONECT   11    7   12   13                                                  
CONECT   12    2    3    8   11                                             
CONECT   13    4    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0048570 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)
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SMILES for NP0048570 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)
CC1=CC=C2C1(C)C=CCC2(C)C
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INCHI for NP0048570 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)
InChI=1S/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3
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Synonyms
ValueSource
5,7a-Dihydro-1,4,4,7a-tetramethyl-4H-indeneGenerator
5,7Α-dihydro-1,4,4,7a-tetramethyl-4H-indeneGenerator
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4,7-trieneHMDB
Chemical FormulaC13H18
Average Mass174.2820 Da
Monoisotopic Mass174.14085 Da
IUPAC Name3,3a,7,7-tetramethyl-6,7-dihydro-3aH-indene
Traditional Name1,4,4,7a-tetramethyl-5H-indene
CAS Registry Number99901-21-0
SMILES
CC1=CC=C2C1(C)C=CCC2(C)C
InChI Identifier
InChI=1S/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3
InChI KeyXOFDOXJFXCEFDE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cydonia oblongaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassBranched unsaturated hydrocarbons  
Direct ParentBranched unsaturated hydrocarbons  
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
    • 

  • Polycyclic hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • 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
logP5.35ALOGPS
logP3.22ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.37 m³·mol⁻¹ChemAxon
Polarizability21.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036683  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015613  
KNApSAcK IDC00021911  
Chemspider ID460835  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528761  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available