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Showing NP-Card for 8-(hydroxymethyl)-4a,7-dimethyl-6,7-dihydro-5h-benzo[7]annulen-2-one (NP0306883)

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Record Information
Version2.0
Created at2022-09-10 23:38:25 UTC
Updated at2022-09-10 23:38:25 UTC
NP-MRD IDNP0306883
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-(hydroxymethyl)-4a,7-dimethyl-6,7-dihydro-5h-benzo[7]annulen-2-one
Description8-(Hydroxymethyl)-4a,7-dimethyl-4a,5,6,7-tetrahydro-2H-benzo[7]annulen-2-one belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 8-(hydroxymethyl)-4a,7-dimethyl-6,7-dihydro-5h-benzo[7]annulen-2-one is found in Aspergillus ochraceopetaliformis. Based on a literature review very few articles have been published on 8-(hydroxymethyl)-4a,7-dimethyl-4a,5,6,7-tetrahydro-2H-benzo[7]annulen-2-one.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0306883 (8-(hydroxymethyl)-4a,7-dimethyl-6,7-dihydro-5h-benzo[7]annulen-2-one)


  Mrv1652309112201382D          

 16 17  0  0  0  0            999 V2000
    4.5529    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    2.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    3.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    3.2095    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
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3D MOL for NP0306883 (8-(hydroxymethyl)-4a,7-dimethyl-6,7-dihydro-5h-benzo[7]annulen-2-one)

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3D SDF for NP0306883 (8-(hydroxymethyl)-4a,7-dimethyl-6,7-dihydro-5h-benzo[7]annulen-2-one)

  Mrv1652309112201382D          

 16 17  0  0  0  0            999 V2000
    4.5529    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    2.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    3.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    3.2095    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(C)C=CC(=O)C=C2C=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O2/c1-10-3-5-14(2)6-4-13(16)8-12(14)7-11(10)9-15/h4,6-8,10,15H,3,5,9H2,1-2H3

> <INCHI_KEY>
KKYSJNBNBZZINV-UHFFFAOYSA-N

> <FORMULA>
C14H18O2

> <MOLECULAR_WEIGHT>
218.296

> <EXACT_MASS>
218.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.66632371750487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(hydroxymethyl)-4a,7-dimethyl-4a,5,6,7-tetrahydro-2H-benzo[7]annulen-2-one

> <JCHEM_LOGP>
2.0719363790000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.2925047605029

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7958310000785653

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.46239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-(hydroxymethyl)-4a,7-dimethyl-6,7-dihydro-5H-benzo[7]annulen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0306883 (8-(hydroxymethyl)-4a,7-dimethyl-6,7-dihydro-5h-benzo[7]annulen-2-one)
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PDB for NP0306883 (8-(hydroxymethyl)-4a,7-dimethyl-6,7-dihydro-5h-benzo[7]annulen-2-one)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       8.499   3.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.959   3.629   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.291   2.242   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.789   1.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.585   2.859   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.470   1.323   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.251   2.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.918   2.859   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.918   4.399   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.416   5.169   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.251   5.169   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.585   4.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.789   5.359   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.291   5.017   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.251   6.221   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.774   5.991   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    2   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0306883 (8-(hydroxymethyl)-4a,7-dimethyl-6,7-dihydro-5h-benzo[7]annulen-2-one)
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SMILES for NP0306883 (8-(hydroxymethyl)-4a,7-dimethyl-6,7-dihydro-5h-benzo[7]annulen-2-one)
CC1CCC2(C)C=CC(=O)C=C2C=C1CO
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INCHI for NP0306883 (8-(hydroxymethyl)-4a,7-dimethyl-6,7-dihydro-5h-benzo[7]annulen-2-one)
InChI=1S/C14H18O2/c1-10-3-5-14(2)6-4-13(16)8-12(14)7-11(10)9-15/h4,6-8,10,15H,3,5,9H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H18O2
Average Mass218.2960 Da
Monoisotopic Mass218.13068 Da
IUPAC Name8-(hydroxymethyl)-4a,7-dimethyl-4a,5,6,7-tetrahydro-2H-benzo[7]annulen-2-one
Traditional Name8-(hydroxymethyl)-4a,7-dimethyl-6,7-dihydro-5H-benzo[7]annulen-2-one
CAS Registry NumberNot Available
SMILES
CC1CCC2(C)C=CC(=O)C=C2C=C1CO
InChI Identifier
InChI=1S/C14H18O2/c1-10-3-5-14(2)6-4-13(16)8-12(14)7-11(10)9-15/h4,6-8,10,15H,3,5,9H2,1-2H3
InChI KeyKKYSJNBNBZZINV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspergillus ochraceopetaliformisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentCyclic ketones  
Alternative Parents
Substituents
  • Cyclic ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • 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
logP2.07ChemAxon
pKa (Strongest Acidic)17.29ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.46 m³·mol⁻¹ChemAxon
Polarizability24.67 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163068713  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]