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Showing NP-Card for hydroxydanaidal (NP0200747)

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Record Information
Version2.0
Created at2022-09-04 19:39:22 UTC
Updated at2022-09-04 19:39:22 UTC
NP-MRD IDNP0200747
Secondary Accession NumbersNone
Natural Product Identification
Common Namehydroxydanaidal
Description34199-35-4, Also known as hydroxydanaidal, belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. hydroxydanaidal is found in Euploea sylvester. 34199-35-4 Is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0200747 (hydroxydanaidal)


  Mrv0541 04121514252D          

 11 12  0  0  0  0            999 V2000
    1.0146   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
Download

3D MOL for NP0200747 (hydroxydanaidal)

     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.7469   -0.9351   -0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -1.1538   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -0.0675   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    1.2421    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037    1.8749    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.9962    0.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -0.1819    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -1.2238    0.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8071   -1.9658   -1.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -0.3463    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    0.9299    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -2.1537   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.6665   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    2.9349    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -1.8398    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -1.3784   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -0.8320    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -0.1834   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918    0.7981    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    1.8187    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
 10 11  1  0
 11  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  3  7  2  0
  7  8  1  0
  7  6  1  0
  9 16  1  0
  8 15  1  1
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
  5 14  1  0
  4 13  1  0
  2 12  1  0
M  END
Download

3D SDF for NP0200747 (hydroxydanaidal)


  Mrv0541 04121514252D          

 11 12  0  0  0  0            999 V2000
    1.0146   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CCN2C=CC(C=O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,3,5,7,11H,2,4H2

> <INCHI_KEY>
QJXKHTIRIREIAG-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.165

> <EXACT_MASS>
151.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.414134310911805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-2,3-dihydro-1H-pyrrolizine-7-carbaldehyde

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.0901615609999998

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.976373632126595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246534173307828

> <JCHEM_POLAR_SURFACE_AREA>
42.230000000000004

> <JCHEM_REFRACTIVITY>
41.5575

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-6,7-dihydro-5H-pyrrolizine-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0200747 (hydroxydanaidal)

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PDB for NP0200747 (hydroxydanaidal)
HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  O   UNK     0       1.894  -3.186   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.834   0.294   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.204  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.281  -3.507   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8    2    5                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0200747 (hydroxydanaidal)
Download
SMILES for NP0200747 (hydroxydanaidal)
OC1CCN2C=CC(C=O)=C12
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INCHI for NP0200747 (hydroxydanaidal)
InChI=1S/C8H9NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,3,5,7,11H,2,4H2
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View in JSmol
Synonyms
ValueSource
HydroxydanaidalMeSH
Hydroxydanaidal, (S)-isomerMeSH
Chemical FormulaC8H9NO2
Average Mass151.1650 Da
Monoisotopic Mass151.06333 Da
IUPAC Name1-hydroxy-2,3-dihydro-1H-pyrrolizine-7-carbaldehyde
Traditional Name7-hydroxy-6,7-dihydro-5H-pyrrolizine-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
OC1CCN2C=CC(C=O)=C12
InChI Identifier
InChI=1S/C8H9NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,3,5,7,11H,2,4H2
InChI KeyQJXKHTIRIREIAG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Euploea sylvesterLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolizines  
Sub ClassNot Available
Direct ParentPyrrolizines  
Alternative Parents
Substituents
  • Pyrrolizine
    • 

  • Aryl-aldehyde
    • 

  • Substituted pyrrole
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Secondary alcohol
    • 

  • Azacycle
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aldehyde
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.44ALOGPS
logP0.09ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)13.98ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.56 m³·mol⁻¹ChemAxon
Polarizability15.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 Compound161805  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]