Np mrd loader

Showing NP-Card for Indanone (NP0002761)

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Record Information
Version1.0
Created at2020-11-23 19:39:45 UTC
Updated at2021-08-12 19:52:04 UTC
NP-MRD IDNP0002761
Secondary Accession NumbersNone
Natural Product Identification
Common NameIndanone
Provided ByBMRBBMRB logo
DescriptionIndanone, also known as hydrindone or alpha-indanone, belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Indanone exists in all living organisms, ranging from bacteria to humans. Indanone is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on Indanone (PMID: 34256118) (PMID: 33582388) (PMID: 31288135) (PMID: 31241332) (PMID: 31226471) (PMID: 31188636).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002761 (Indanone)


     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.7684   -2.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109    0.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -1.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    2.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    2.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    1.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426   -1.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -3.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  3 11  1  1
  3 12  1  0
  4 13  1  6
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
Download

3D MOL for NP0002761 (Indanone)

NP0002761
     RDKit          3D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.7337    2.4776    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    1.2873   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    0.0925   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -0.9744    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -0.6141    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.3488    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -0.7205    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.6179   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3339   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    0.7320   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165   -0.1370   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    0.2158   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -1.9867   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -0.8528    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -2.4110    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -1.2693    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    1.1402   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.4175   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
Download

3D SDF for NP0002761 (Indanone)


     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.7684   -2.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109    0.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -1.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    2.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    2.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    1.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426   -1.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -3.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  3 11  1  1
  3 12  1  0
  4 13  1  6
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
> <DATABASE_ID>
NP0002761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2

> <INCHI_KEY>
QNXSIUBBGPHDDE-UHFFFAOYSA-N

> <FORMULA>
C9H8O

> <MOLECULAR_WEIGHT>
132.1592

> <EXACT_MASS>
132.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.210900401444107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.8365560033333332

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.209076822759425

> <JCHEM_PKA_STRONGEST_BASIC>
-7.471349220082896

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
39.7257

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0002761 (Indanone)

NP0002761
     RDKit          3D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.7337    2.4776    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    1.2873   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    0.0925   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -0.9744    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -0.6141    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.3488    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -0.7205    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.6179   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3339   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    0.7320   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165   -0.1370   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    0.2158   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -1.9867   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -0.8528    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -2.4110    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -1.2693    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    1.1402   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.4175   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
Download

PDB for NP0002761 (Indanone)

HEADER    PROTEIN                                 30-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-12         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126   1.597   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       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    3    5    8                                                  
CONECT    8    4    7    9                                                  
CONECT    9    6    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
Download

3D PDB for NP0002761 (Indanone)

COMPND    NP0002761
HETATM    1  O1  UNL     1      -1.734   2.478   0.070  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.392   1.287  -0.119  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.215   0.093  -0.470  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.525  -0.974   0.339  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.088  -0.614   0.220  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.086  -1.349   0.329  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.294  -0.720   0.176  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.390   0.618  -0.083  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.213   1.334  -0.189  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.022   0.732  -0.040  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.017  -0.137  -1.538  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.272   0.216  -0.232  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.739  -1.987  -0.051  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.795  -0.853   1.403  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.013  -2.411   0.534  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.243  -1.269   0.255  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.326   1.140  -0.208  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.233   2.417  -0.395  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    6   10
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   10   10   18
END
Download

SMILES for NP0002761 (Indanone)

O=C1CCC2=CC=CC=C12
Download

INCHI for NP0002761 (Indanone)

InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
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View in JSmol
Synonyms
ValueSource
1-IndanoneChEBI
alpha-HydrindoneChEBI
alpha-IndanoneChEBI
HydrindoneChEBI
a-HydrindoneGenerator
Α-hydrindoneGenerator
a-IndanoneGenerator
Α-indanoneGenerator
Indacrinic acidHMDB
IndacrinoneHMDB
Indanone, (+-)-isomerHMDB
Indanone, (R)-isomerHMDB
Indanone, (S)-isomerHMDB
Indanone, sodium saltHMDB
IndanoneChEBI
Chemical FormulaC9H8O
Average Mass132.1592 Da
Monoisotopic Mass132.05751 Da
IUPAC Name2,3-dihydro-1H-inden-1-one
Traditional Nameindanone
CAS Registry NumberNot Available
SMILES
O=C1CCC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
InChI KeyQNXSIUBBGPHDDE-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pteridium aquilinum var.latiusculumKNApSAcK Database
Triticum aestivumKNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassIndanones
Direct ParentIndanones
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic 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
logP1.77ALOGPS
logP1.84ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)16.21ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.73 m³·mol⁻¹ChemAxon
Polarizability14.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0059602
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00050644
Chemspider ID6479
KEGG Compound IDC01504
BioCyc ID1-INDANONE
BiGG IDNot Available
Wikipedia Link1-Indanone
METLIN IDNot Available
PubChem Compound6735
PDB IDNot Available
ChEBI ID17404
Good Scents IDNot Available
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Dukic-Stefanovic S, Hang Lai T, Toussaint M, Clauss O, Jevtic II, Penjisevic JZ, Andric D, Ludwig FA, Gundel D, Deuther-Conrad W, Kostic-Rajacic SV, Brust P, Teodoro R: In vitro and in vivo evaluation of fluorinated indanone derivatives as potential positron emission tomography agents for the imaging of monoamine oxidase B in the brain. Bioorg Med Chem Lett. 2021 Sep 15;48:128254. doi: 10.1016/j.bmcl.2021.128254. Epub 2021 Jul 10. [PubMed:34256118 ]
  3. Ofori E, Onyameh EK, Gonela UM, Voshavar C, Bricker B, Swanson TL, Eshleman AJ, Schmachtenberg JL, Bloom SH, Janowsky AJ, Ablordeppey SY: New dual 5-HT1A and 5-HT7 receptor ligands derived from SYA16263. Eur J Med Chem. 2021 Mar 15;214:113243. doi: 10.1016/j.ejmech.2021.113243. Epub 2021 Feb 3. [PubMed:33582388 ]
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